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: 11-Jan-04 18:12:04 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 516.026 COOR>REMARK E-NOE_restraints: 17.6576 COOR>REMARK E-CDIH_restraints: 0.545982 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.768619E-02 COOR>REMARK RMS-CDIH_restraints: 0.27103 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 08:19:15 created by user: COOR>ATOM 1 HA GLU 1 2.215 -1.031 -1.539 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.302 0.728 -2.348 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.318000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.499000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.055000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -53.630000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.375000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.496000 X-PLOR>evaluate ($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= 1676(MAXA= 36000) NBOND= 1658(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 133(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1802(MAXA= 36000) NBOND= 1742(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 175(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= 2450(MAXA= 36000) NBOND= 2174(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 391(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= 1808(MAXA= 36000) NBOND= 1746(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 177(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= 2456(MAXA= 36000) NBOND= 2178(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 393(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= 1952(MAXA= 36000) NBOND= 1842(MAXB= 36000) NTHETA= 3047(MAXT= 36000) NGRP= 225(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= 2600(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 441(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= 2183(MAXA= 36000) NBOND= 1996(MAXB= 36000) NTHETA= 3124(MAXT= 36000) NGRP= 302(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= 2831(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 518(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= 2261(MAXA= 36000) NBOND= 2048(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 328(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= 2909(MAXA= 36000) NBOND= 2480(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 544(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= 2306(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 343(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= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(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= 2456(MAXA= 36000) NBOND= 2178(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 393(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= 3104(MAXA= 36000) NBOND= 2610(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 609(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2564(MAXA= 36000) NBOND= 2250(MAXB= 36000) NTHETA= 3251(MAXT= 36000) NGRP= 429(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= 3212(MAXA= 36000) NBOND= 2682(MAXB= 36000) NTHETA= 3467(MAXT= 36000) NGRP= 645(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= 2714(MAXA= 36000) NBOND= 2350(MAXB= 36000) NTHETA= 3301(MAXT= 36000) NGRP= 479(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= 3362(MAXA= 36000) NBOND= 2782(MAXB= 36000) NTHETA= 3517(MAXT= 36000) NGRP= 695(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= 2741(MAXA= 36000) NBOND= 2368(MAXB= 36000) NTHETA= 3310(MAXT= 36000) NGRP= 488(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= 3389(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 704(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= 2942(MAXA= 36000) NBOND= 2502(MAXB= 36000) NTHETA= 3377(MAXT= 36000) NGRP= 555(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= 3590(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 771(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= 3056(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 593(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= 3704(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 809(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= 3230(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 651(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= 3878(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 867(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= 3380(MAXA= 36000) NBOND= 2794(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 701(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= 4028(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 917(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= 3512(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 745(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= 4160(MAXA= 36000) NBOND= 3314(MAXB= 36000) NTHETA= 3783(MAXT= 36000) NGRP= 961(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= 3668(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 797(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= 4316(MAXA= 36000) NBOND= 3418(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 1013(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3962(MAXA= 36000) NBOND= 3182(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 895(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= 4610(MAXA= 36000) NBOND= 3614(MAXB= 36000) NTHETA= 3933(MAXT= 36000) NGRP= 1111(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 3995(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 906(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 4013(MAXA= 36000) NBOND= 3216(MAXB= 36000) NTHETA= 3734(MAXT= 36000) NGRP= 912(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= 4661(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 1128(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= 4205(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 976(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= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(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= 4316(MAXA= 36000) NBOND= 3418(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 1013(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= 4964(MAXA= 36000) NBOND= 3850(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1229(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5417(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 1380(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(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= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(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= 5582(MAXA= 36000) NBOND= 4262(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1435(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 5651(MAXA= 36000) NBOND= 4308(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1458(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5006 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3420 atoms have been selected out of 5006 SELRPN: 3420 atoms have been selected out of 5006 SELRPN: 3420 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5006 SELRPN: 1586 atoms have been selected out of 5006 SELRPN: 1586 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10260 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 483874 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9588.637 grad(E)=13.324 E(BOND)=96.371 E(ANGL)=129.132 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1057.745 E(ELEC)=-11637.618 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9677.361 grad(E)=11.970 E(BOND)=100.853 E(ANGL)=135.617 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1050.082 E(ELEC)=-11729.647 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9811.325 grad(E)=11.410 E(BOND)=187.881 E(ANGL)=258.983 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1024.880 E(ELEC)=-12048.803 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9977.668 grad(E)=10.247 E(BOND)=311.885 E(ANGL)=183.286 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1004.942 E(ELEC)=-12243.514 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10049.605 grad(E)=10.606 E(BOND)=543.608 E(ANGL)=137.574 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=983.279 E(ELEC)=-12479.800 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10284.049 grad(E)=10.188 E(BOND)=586.304 E(ANGL)=140.396 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=990.981 E(ELEC)=-12767.463 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10431.155 grad(E)=12.046 E(BOND)=895.037 E(ANGL)=162.449 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1018.794 E(ELEC)=-13273.168 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10802.940 grad(E)=14.456 E(BOND)=735.522 E(ANGL)=218.574 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1075.715 E(ELEC)=-13598.484 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10803.132 grad(E)=14.271 E(BOND)=735.872 E(ANGL)=212.901 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1073.779 E(ELEC)=-13591.417 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11173.968 grad(E)=12.696 E(BOND)=723.575 E(ANGL)=217.163 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1129.619 E(ELEC)=-14010.059 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11179.860 grad(E)=12.037 E(BOND)=710.397 E(ANGL)=189.421 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1120.832 E(ELEC)=-13966.243 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11330.218 grad(E)=10.653 E(BOND)=474.170 E(ANGL)=168.828 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1109.096 E(ELEC)=-13848.045 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11332.912 grad(E)=10.258 E(BOND)=494.113 E(ANGL)=158.979 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1110.213 E(ELEC)=-13861.951 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11404.448 grad(E)=9.691 E(BOND)=401.192 E(ANGL)=140.671 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1106.148 E(ELEC)=-13818.191 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11418.951 grad(E)=10.042 E(BOND)=354.673 E(ANGL)=144.682 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1103.739 E(ELEC)=-13787.778 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11474.967 grad(E)=10.316 E(BOND)=291.847 E(ANGL)=218.443 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1089.505 E(ELEC)=-13840.495 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11476.590 grad(E)=10.027 E(BOND)=299.164 E(ANGL)=200.091 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1091.355 E(ELEC)=-13832.932 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11567.126 grad(E)=9.839 E(BOND)=254.954 E(ANGL)=192.941 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1083.458 E(ELEC)=-13864.212 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-11647.547 grad(E)=10.797 E(BOND)=253.129 E(ANGL)=187.656 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1076.234 E(ELEC)=-13930.300 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484128 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11860.938 grad(E)=10.786 E(BOND)=361.773 E(ANGL)=160.436 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1046.120 E(ELEC)=-14195.001 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11875.795 grad(E)=11.538 E(BOND)=427.095 E(ANGL)=176.084 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1041.358 E(ELEC)=-14286.065 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-11835.996 grad(E)=13.608 E(BOND)=884.966 E(ANGL)=254.207 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1012.179 E(ELEC)=-14753.081 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11983.440 grad(E)=9.751 E(BOND)=587.367 E(ANGL)=145.252 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1023.003 E(ELEC)=-14504.796 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12019.751 grad(E)=9.568 E(BOND)=533.249 E(ANGL)=142.723 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1020.906 E(ELEC)=-14482.361 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-12057.788 grad(E)=10.006 E(BOND)=441.054 E(ANGL)=146.146 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1016.752 E(ELEC)=-14427.474 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12102.859 grad(E)=10.770 E(BOND)=388.502 E(ANGL)=203.546 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1031.092 E(ELEC)=-14491.732 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12111.729 grad(E)=9.974 E(BOND)=398.916 E(ANGL)=170.661 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1026.356 E(ELEC)=-14473.396 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12175.568 grad(E)=9.919 E(BOND)=375.069 E(ANGL)=181.874 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1045.183 E(ELEC)=-14543.427 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12189.932 grad(E)=10.356 E(BOND)=380.231 E(ANGL)=199.297 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1064.237 E(ELEC)=-14599.430 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12229.381 grad(E)=10.661 E(BOND)=344.387 E(ANGL)=158.088 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1080.509 E(ELEC)=-14578.098 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-12241.546 grad(E)=9.765 E(BOND)=352.350 E(ANGL)=150.887 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1074.620 E(ELEC)=-14585.136 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12285.825 grad(E)=9.561 E(BOND)=367.518 E(ANGL)=147.604 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1082.136 E(ELEC)=-14648.817 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-12347.066 grad(E)=10.158 E(BOND)=482.862 E(ANGL)=166.113 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1116.818 E(ELEC)=-14878.592 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484722 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-12375.841 grad(E)=11.704 E(BOND)=625.950 E(ANGL)=190.507 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1160.598 E(ELEC)=-15118.630 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-12408.685 grad(E)=10.040 E(BOND)=544.429 E(ANGL)=155.512 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1137.483 E(ELEC)=-15011.841 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12507.320 grad(E)=9.610 E(BOND)=469.549 E(ANGL)=145.887 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1159.008 E(ELEC)=-15047.498 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-12553.172 grad(E)=10.181 E(BOND)=422.858 E(ANGL)=155.143 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1196.665 E(ELEC)=-15093.571 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-12517.605 grad(E)=13.121 E(BOND)=410.006 E(ANGL)=335.828 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1250.797 E(ELEC)=-15279.971 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12619.475 grad(E)=9.706 E(BOND)=400.397 E(ANGL)=177.941 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1216.001 E(ELEC)=-15179.548 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12659.288 grad(E)=9.437 E(BOND)=360.767 E(ANGL)=162.372 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1226.264 E(ELEC)=-15174.424 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5006 X-PLOR> vector do (refx=x) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5006 SELRPN: 0 atoms have been selected out of 5006 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15018 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 484873 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 =-12659.288 grad(E)=9.437 E(BOND)=360.767 E(ANGL)=162.372 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1226.264 E(ELEC)=-15174.424 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12635.230 grad(E)=9.251 E(BOND)=354.718 E(ANGL)=161.354 | | E(DIHE)=734.388 E(IMPR)=47.021 E(VDW )=1224.373 E(ELEC)=-15175.224 | | E(HARM)=0.001 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=17.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12626.199 grad(E)=9.528 E(BOND)=360.312 E(ANGL)=162.296 | | E(DIHE)=734.437 E(IMPR)=46.916 E(VDW )=1226.124 E(ELEC)=-15174.483 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.292 grad(E)=9.437 E(BOND)=360.765 E(ANGL)=162.372 | | E(DIHE)=734.441 E(IMPR)=13.089 E(VDW )=1226.263 E(ELEC)=-15174.425 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.657 grad(E)=9.425 E(BOND)=360.538 E(ANGL)=162.334 | | E(DIHE)=734.439 E(IMPR)=13.090 E(VDW )=1226.194 E(ELEC)=-15174.454 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12626.017 grad(E)=9.534 E(BOND)=360.425 E(ANGL)=162.315 | | E(DIHE)=734.438 E(IMPR)=46.914 E(VDW )=1226.159 E(ELEC)=-15174.469 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.658 grad(E)=9.425 E(BOND)=360.538 E(ANGL)=162.334 | | E(DIHE)=734.439 E(IMPR)=13.090 E(VDW )=1226.194 E(ELEC)=-15174.454 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.749 grad(E)=9.423 E(BOND)=360.482 E(ANGL)=162.325 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.176 E(ELEC)=-15174.461 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.795 grad(E)=9.421 E(BOND)=360.454 E(ANGL)=162.320 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.168 E(ELEC)=-15174.465 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12626.006 grad(E)=9.534 E(BOND)=360.432 E(ANGL)=162.316 | | E(DIHE)=734.438 E(IMPR)=46.914 E(VDW )=1226.161 E(ELEC)=-15174.468 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12626.001 grad(E)=9.534 E(BOND)=360.436 E(ANGL)=162.317 | | E(DIHE)=734.438 E(IMPR)=46.914 E(VDW )=1226.162 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.998 grad(E)=9.534 E(BOND)=360.438 E(ANGL)=162.317 | | E(DIHE)=734.438 E(IMPR)=46.914 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.996 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.317 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.996 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.817 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15018 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12635.755 grad(E)=9.235 E(BOND)=354.398 E(ANGL)=161.298 | | E(DIHE)=734.385 E(IMPR)=47.028 E(VDW )=1224.268 E(ELEC)=-15175.269 | | E(HARM)=0.001 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=17.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12626.725 grad(E)=9.512 E(BOND)=359.985 E(ANGL)=162.242 | | E(DIHE)=734.434 E(IMPR)=46.922 E(VDW )=1226.024 E(ELEC)=-15174.526 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=17.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.999 grad(E)=9.534 E(BOND)=360.437 E(ANGL)=162.317 | | E(DIHE)=734.438 E(IMPR)=46.914 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.995 grad(E)=9.534 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=46.913 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.94594 -26.31205 -0.25949 velocity [A/ps] : 0.00859 -0.02009 -0.00152 ang. mom. [amu A/ps] : 94223.01067 -82898.45005 27529.32333 kin. ener. [Kcal/mol] : 0.14352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.94594 -26.31205 -0.25949 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)=-11167.621 E(kin)=1492.196 temperature=100.001 | | Etotal =-12659.818 grad(E)=9.420 E(BOND)=360.439 E(ANGL)=162.318 | | E(DIHE)=734.438 E(IMPR)=13.091 E(VDW )=1226.163 E(ELEC)=-15174.467 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10890.916 E(kin)=1493.762 temperature=100.106 | | Etotal =-12384.677 grad(E)=14.419 E(BOND)=704.831 E(ANGL)=462.737 | | E(DIHE)=711.324 E(IMPR)=59.662 E(VDW )=880.405 E(ELEC)=-15866.326 | | E(HARM)=646.664 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=13.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10882.132 E(kin)=1457.471 temperature=97.674 | | Etotal =-12339.603 grad(E)=13.583 E(BOND)=605.502 E(ANGL)=375.524 | | E(DIHE)=718.654 E(IMPR)=56.029 E(VDW )=909.405 E(ELEC)=-15587.446 | | E(HARM)=567.766 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=11.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.634 E(kin)=111.532 temperature=7.474 | | Etotal =103.175 grad(E)=1.479 E(BOND)=67.186 E(ANGL)=66.303 | | E(DIHE)=6.351 E(IMPR)=9.312 E(VDW )=105.364 E(ELEC)=187.433 | | E(HARM)=258.154 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11121.573 E(kin)=1529.484 temperature=102.500 | | Etotal =-12651.057 grad(E)=13.964 E(BOND)=607.911 E(ANGL)=495.451 | | E(DIHE)=695.283 E(IMPR)=91.837 E(VDW )=884.154 E(ELEC)=-16119.558 | | E(HARM)=673.298 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=16.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11025.713 E(kin)=1531.770 temperature=102.653 | | Etotal =-12557.483 grad(E)=13.327 E(BOND)=604.985 E(ANGL)=460.848 | | E(DIHE)=700.452 E(IMPR)=81.292 E(VDW )=914.816 E(ELEC)=-16017.216 | | E(HARM)=675.895 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=17.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.536 E(kin)=70.717 temperature=4.739 | | Etotal =78.987 grad(E)=1.095 E(BOND)=58.762 E(ANGL)=35.668 | | E(DIHE)=3.409 E(IMPR)=7.893 E(VDW )=24.997 E(ELEC)=71.725 | | E(HARM)=12.746 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=2.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10953.922 E(kin)=1494.621 temperature=100.163 | | Etotal =-12448.543 grad(E)=13.455 E(BOND)=605.244 E(ANGL)=418.186 | | E(DIHE)=709.553 E(IMPR)=68.660 E(VDW )=912.111 E(ELEC)=-15802.331 | | E(HARM)=621.830 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=14.289 | | 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 100 steps ----------------------- | E(kin)+E(total)=107.724 E(kin)=100.500 temperature=6.735 | | Etotal =142.513 grad(E)=1.307 E(BOND)=63.116 E(ANGL)=68.222 | | E(DIHE)=10.431 E(IMPR)=15.299 E(VDW )=76.619 E(ELEC)=257.514 | | E(HARM)=190.594 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11200.019 E(kin)=1544.273 temperature=103.491 | | Etotal =-12744.291 grad(E)=12.288 E(BOND)=557.773 E(ANGL)=390.975 | | E(DIHE)=703.126 E(IMPR)=73.600 E(VDW )=924.941 E(ELEC)=-16059.911 | | E(HARM)=651.462 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=10.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11183.532 E(kin)=1504.924 temperature=100.854 | | Etotal =-12688.456 grad(E)=12.951 E(BOND)=585.616 E(ANGL)=433.979 | | E(DIHE)=697.080 E(IMPR)=83.209 E(VDW )=905.646 E(ELEC)=-16038.225 | | E(HARM)=626.113 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=14.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.448 E(kin)=56.935 temperature=3.816 | | Etotal =55.173 grad(E)=0.919 E(BOND)=53.861 E(ANGL)=32.164 | | E(DIHE)=3.479 E(IMPR)=6.477 E(VDW )=16.421 E(ELEC)=38.474 | | E(HARM)=21.143 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11030.459 E(kin)=1498.055 temperature=100.394 | | Etotal =-12528.514 grad(E)=13.287 E(BOND)=598.701 E(ANGL)=423.451 | | E(DIHE)=705.395 E(IMPR)=73.510 E(VDW )=909.956 E(ELEC)=-15880.963 | | E(HARM)=623.258 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=14.419 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.126 E(kin)=88.530 temperature=5.933 | | Etotal =165.364 grad(E)=1.215 E(BOND)=60.896 E(ANGL)=59.187 | | E(DIHE)=10.543 E(IMPR)=14.733 E(VDW )=63.347 E(ELEC)=238.889 | | E(HARM)=156.110 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11279.698 E(kin)=1457.494 temperature=97.675 | | Etotal =-12737.193 grad(E)=12.981 E(BOND)=581.841 E(ANGL)=408.214 | | E(DIHE)=716.256 E(IMPR)=68.352 E(VDW )=873.856 E(ELEC)=-16015.671 | | E(HARM)=615.068 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=10.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11255.882 E(kin)=1504.381 temperature=100.818 | | Etotal =-12760.263 grad(E)=12.809 E(BOND)=571.042 E(ANGL)=399.889 | | E(DIHE)=709.542 E(IMPR)=71.660 E(VDW )=916.020 E(ELEC)=-16060.233 | | E(HARM)=617.227 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.341 E(kin)=43.524 temperature=2.917 | | Etotal =41.104 grad(E)=0.627 E(BOND)=49.260 E(ANGL)=18.808 | | E(DIHE)=5.404 E(IMPR)=2.930 E(VDW )=23.368 E(ELEC)=37.720 | | E(HARM)=18.076 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=0.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11086.815 E(kin)=1499.637 temperature=100.500 | | Etotal =-12586.451 grad(E)=13.167 E(BOND)=591.787 E(ANGL)=417.560 | | E(DIHE)=706.432 E(IMPR)=73.047 E(VDW )=911.472 E(ELEC)=-15925.780 | | E(HARM)=621.750 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=13.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.103 E(kin)=79.745 temperature=5.344 | | Etotal =176.073 grad(E)=1.118 E(BOND)=59.425 E(ANGL)=53.102 | | E(DIHE)=9.689 E(IMPR)=12.868 E(VDW )=56.152 E(ELEC)=221.772 | | E(HARM)=135.522 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.94557 -26.31357 -0.26293 velocity [A/ps] : -0.02026 0.02529 0.00026 ang. mom. [amu A/ps] : 75919.90869 -82294.41148-112431.85238 kin. ener. [Kcal/mol] : 0.31409 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.94557 -26.31357 -0.26293 velocity [A/ps] : 0.03743 0.01157 0.01246 ang. mom. [amu A/ps] :-138964.09969 -63502.01876 28266.19432 kin. ener. [Kcal/mol] : 0.50557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.94557 -26.31357 -0.26293 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)=-10396.967 E(kin)=2955.294 temperature=198.052 | | Etotal =-13352.261 grad(E)=12.827 E(BOND)=581.841 E(ANGL)=408.214 | | E(DIHE)=716.256 E(IMPR)=68.352 E(VDW )=873.856 E(ELEC)=-16015.671 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=10.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8508.924 E(kin)=2835.262 temperature=190.008 | | Etotal =-11344.186 grad(E)=22.576 E(BOND)=1203.270 E(ANGL)=798.227 | | E(DIHE)=703.287 E(IMPR)=77.547 E(VDW )=729.373 E(ELEC)=-15898.106 | | E(HARM)=1013.678 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=19.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9231.394 E(kin)=2679.052 temperature=179.539 | | Etotal =-11910.446 grad(E)=20.349 E(BOND)=999.310 E(ANGL)=688.736 | | E(DIHE)=707.266 E(IMPR)=77.966 E(VDW )=846.353 E(ELEC)=-16059.087 | | E(HARM)=810.753 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=12.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=607.961 E(kin)=196.365 temperature=13.160 | | Etotal =503.247 grad(E)=2.065 E(BOND)=112.800 E(ANGL)=102.233 | | E(DIHE)=4.659 E(IMPR)=4.575 E(VDW )=57.018 E(ELEC)=97.125 | | E(HARM)=371.815 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8535.920 E(kin)=2911.486 temperature=195.116 | | Etotal =-11447.407 grad(E)=22.991 E(BOND)=1101.063 E(ANGL)=909.527 | | E(DIHE)=690.609 E(IMPR)=92.784 E(VDW )=863.257 E(ELEC)=-16085.907 | | E(HARM)=957.346 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=15.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8511.669 E(kin)=2992.021 temperature=200.513 | | Etotal =-11503.690 grad(E)=21.731 E(BOND)=1084.819 E(ANGL)=797.383 | | E(DIHE)=696.220 E(IMPR)=85.524 E(VDW )=828.147 E(ELEC)=-15985.938 | | E(HARM)=966.421 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=18.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.182 E(kin)=120.449 temperature=8.072 | | Etotal =117.792 grad(E)=1.309 E(BOND)=87.528 E(ANGL)=70.122 | | E(DIHE)=4.477 E(IMPR)=4.227 E(VDW )=48.112 E(ELEC)=68.102 | | E(HARM)=9.531 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=2.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8871.531 E(kin)=2835.537 temperature=190.026 | | Etotal =-11707.068 grad(E)=21.040 E(BOND)=1042.064 E(ANGL)=743.060 | | E(DIHE)=701.743 E(IMPR)=81.745 E(VDW )=837.250 E(ELEC)=-16022.513 | | E(HARM)=888.587 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=15.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=560.873 E(kin)=225.878 temperature=15.137 | | Etotal =418.245 grad(E)=1.862 E(BOND)=109.638 E(ANGL)=103.128 | | E(DIHE)=7.168 E(IMPR)=5.804 E(VDW )=53.533 E(ELEC)=91.505 | | E(HARM)=274.275 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8500.131 E(kin)=3087.278 temperature=206.897 | | Etotal =-11587.409 grad(E)=20.669 E(BOND)=1005.360 E(ANGL)=742.556 | | E(DIHE)=696.275 E(IMPR)=82.442 E(VDW )=774.450 E(ELEC)=-15864.270 | | E(HARM)=952.091 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=18.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8539.029 E(kin)=2982.159 temperature=199.852 | | Etotal =-11521.187 grad(E)=21.593 E(BOND)=1073.042 E(ANGL)=792.010 | | E(DIHE)=689.980 E(IMPR)=83.329 E(VDW )=851.408 E(ELEC)=-15966.057 | | E(HARM)=928.225 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=21.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.317 E(kin)=104.849 temperature=7.027 | | Etotal =103.600 grad(E)=1.178 E(BOND)=80.927 E(ANGL)=57.438 | | E(DIHE)=2.208 E(IMPR)=4.713 E(VDW )=33.847 E(ELEC)=62.353 | | E(HARM)=14.679 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8760.697 E(kin)=2884.411 temperature=193.302 | | Etotal =-11645.108 grad(E)=21.224 E(BOND)=1052.390 E(ANGL)=759.377 | | E(DIHE)=697.822 E(IMPR)=82.273 E(VDW )=841.969 E(ELEC)=-16003.694 | | E(HARM)=901.800 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=17.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=484.174 E(kin)=206.048 temperature=13.809 | | Etotal =357.596 grad(E)=1.686 E(BOND)=102.029 E(ANGL)=93.394 | | E(DIHE)=8.163 E(IMPR)=5.515 E(VDW )=48.342 E(ELEC)=87.100 | | E(HARM)=224.883 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8610.699 E(kin)=2977.941 temperature=199.570 | | Etotal =-11588.639 grad(E)=21.519 E(BOND)=1060.137 E(ANGL)=705.274 | | E(DIHE)=720.829 E(IMPR)=68.353 E(VDW )=933.838 E(ELEC)=-15943.041 | | E(HARM)=843.513 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=16.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8556.168 E(kin)=3001.835 temperature=201.171 | | Etotal =-11558.003 grad(E)=21.612 E(BOND)=1068.762 E(ANGL)=749.886 | | E(DIHE)=706.526 E(IMPR)=77.814 E(VDW )=831.849 E(ELEC)=-15942.994 | | E(HARM)=929.155 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=15.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.185 E(kin)=65.760 temperature=4.407 | | Etotal =66.094 grad(E)=0.613 E(BOND)=63.056 E(ANGL)=37.929 | | E(DIHE)=6.346 E(IMPR)=3.305 E(VDW )=41.907 E(ELEC)=54.442 | | E(HARM)=34.622 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=1.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8709.565 E(kin)=2913.767 temperature=195.269 | | Etotal =-11623.331 grad(E)=21.321 E(BOND)=1056.483 E(ANGL)=757.004 | | E(DIHE)=699.998 E(IMPR)=81.158 E(VDW )=839.439 E(ELEC)=-15988.519 | | E(HARM)=908.639 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=16.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=428.715 E(kin)=188.436 temperature=12.628 | | Etotal =313.721 grad(E)=1.501 E(BOND)=94.084 E(ANGL)=83.177 | | E(DIHE)=8.617 E(IMPR)=5.410 E(VDW )=47.021 E(ELEC)=84.390 | | E(HARM)=195.880 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=3.850 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.94143 -26.31485 -0.26203 velocity [A/ps] : 0.06470 -0.02691 0.02254 ang. mom. [amu A/ps] : 53609.52198 -54839.71217-146139.33291 kin. ener. [Kcal/mol] : 1.62063 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.94143 -26.31485 -0.26203 velocity [A/ps] : -0.03753 0.00933 -0.01326 ang. mom. [amu A/ps] : -58628.88684 72393.26211 122141.40943 kin. ener. [Kcal/mol] : 0.49985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.94143 -26.31485 -0.26203 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)=-7872.774 E(kin)=4559.378 temperature=305.551 | | Etotal =-12432.152 grad(E)=21.142 E(BOND)=1060.137 E(ANGL)=705.274 | | E(DIHE)=720.829 E(IMPR)=68.353 E(VDW )=933.838 E(ELEC)=-15943.041 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=16.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5582.406 E(kin)=4363.738 temperature=292.440 | | Etotal =-9946.144 grad(E)=28.948 E(BOND)=1737.471 E(ANGL)=1148.100 | | E(DIHE)=696.704 E(IMPR)=90.689 E(VDW )=726.834 E(ELEC)=-15779.798 | | E(HARM)=1399.262 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=25.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6529.632 E(kin)=4102.119 temperature=274.907 | | Etotal =-10631.751 grad(E)=27.056 E(BOND)=1527.323 E(ANGL)=1035.024 | | E(DIHE)=704.970 E(IMPR)=85.008 E(VDW )=889.849 E(ELEC)=-15974.762 | | E(HARM)=1073.260 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=18.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=763.071 E(kin)=209.115 temperature=14.014 | | Etotal =665.451 grad(E)=1.736 E(BOND)=130.776 E(ANGL)=114.402 | | E(DIHE)=7.720 E(IMPR)=7.713 E(VDW )=97.218 E(ELEC)=118.479 | | E(HARM)=488.667 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=3.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5590.598 E(kin)=4425.337 temperature=296.568 | | Etotal =-10015.935 grad(E)=29.406 E(BOND)=1691.314 E(ANGL)=1281.328 | | E(DIHE)=699.585 E(IMPR)=102.483 E(VDW )=929.425 E(ELEC)=-16017.618 | | E(HARM)=1265.134 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=23.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5591.439 E(kin)=4480.355 temperature=300.255 | | Etotal =-10071.794 grad(E)=28.609 E(BOND)=1655.633 E(ANGL)=1168.662 | | E(DIHE)=700.750 E(IMPR)=95.801 E(VDW )=829.560 E(ELEC)=-15823.241 | | E(HARM)=1267.770 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=24.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.961 E(kin)=96.914 temperature=6.495 | | Etotal =94.625 grad(E)=0.841 E(BOND)=80.951 E(ANGL)=66.688 | | E(DIHE)=3.598 E(IMPR)=3.616 E(VDW )=58.208 E(ELEC)=88.913 | | E(HARM)=29.553 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=1.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6060.536 E(kin)=4291.237 temperature=287.581 | | Etotal =-10351.772 grad(E)=27.832 E(BOND)=1591.478 E(ANGL)=1101.843 | | E(DIHE)=702.860 E(IMPR)=90.404 E(VDW )=859.704 E(ELEC)=-15899.001 | | E(HARM)=1170.515 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=21.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=715.076 E(kin)=249.652 temperature=16.731 | | Etotal =551.614 grad(E)=1.570 E(BOND)=126.268 E(ANGL)=115.032 | | E(DIHE)=6.382 E(IMPR)=8.087 E(VDW )=85.606 E(ELEC)=129.271 | | E(HARM)=359.573 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=3.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5648.528 E(kin)=4492.753 temperature=301.086 | | Etotal =-10141.281 grad(E)=28.450 E(BOND)=1630.230 E(ANGL)=1108.371 | | E(DIHE)=705.452 E(IMPR)=79.216 E(VDW )=829.312 E(ELEC)=-15769.766 | | E(HARM)=1244.115 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=19.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5625.790 E(kin)=4486.851 temperature=300.691 | | Etotal =-10112.640 grad(E)=28.518 E(BOND)=1642.486 E(ANGL)=1159.815 | | E(DIHE)=699.579 E(IMPR)=90.610 E(VDW )=902.593 E(ELEC)=-15867.253 | | E(HARM)=1232.555 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=19.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.891 E(kin)=82.028 temperature=5.497 | | Etotal =85.427 grad(E)=0.718 E(BOND)=69.060 E(ANGL)=55.650 | | E(DIHE)=3.086 E(IMPR)=6.758 E(VDW )=46.908 E(ELEC)=61.709 | | E(HARM)=25.017 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=1.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5915.620 E(kin)=4356.441 temperature=291.951 | | Etotal =-10272.062 grad(E)=28.061 E(BOND)=1608.481 E(ANGL)=1121.167 | | E(DIHE)=701.766 E(IMPR)=90.473 E(VDW )=874.000 E(ELEC)=-15888.419 | | E(HARM)=1191.195 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=21.213 | | 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)=619.109 E(kin)=228.685 temperature=15.326 | | Etotal =466.896 grad(E)=1.385 E(BOND)=113.124 E(ANGL)=102.960 | | E(DIHE)=5.720 E(IMPR)=7.670 E(VDW )=77.639 E(ELEC)=112.401 | | E(HARM)=295.397 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5793.184 E(kin)=4562.963 temperature=305.791 | | Etotal =-10356.147 grad(E)=27.580 E(BOND)=1539.103 E(ANGL)=1055.352 | | E(DIHE)=726.749 E(IMPR)=82.372 E(VDW )=917.040 E(ELEC)=-15822.092 | | E(HARM)=1121.222 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=16.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5692.070 E(kin)=4502.508 temperature=301.740 | | Etotal =-10194.578 grad(E)=28.368 E(BOND)=1620.051 E(ANGL)=1132.578 | | E(DIHE)=711.029 E(IMPR)=84.094 E(VDW )=841.216 E(ELEC)=-15838.991 | | E(HARM)=1228.811 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=18.128 | | 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)=37.109 E(kin)=67.397 temperature=4.517 | | Etotal =84.414 grad(E)=0.619 E(BOND)=79.492 E(ANGL)=42.366 | | E(DIHE)=6.605 E(IMPR)=3.664 E(VDW )=21.307 E(ELEC)=57.362 | | E(HARM)=56.430 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5859.733 E(kin)=4392.958 temperature=294.398 | | Etotal =-10252.691 grad(E)=28.138 E(BOND)=1611.373 E(ANGL)=1124.020 | | E(DIHE)=704.082 E(IMPR)=88.878 E(VDW )=865.804 E(ELEC)=-15876.062 | | E(HARM)=1200.599 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=20.442 | | 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 200 steps ----------------------- | E(kin)+E(total)=545.148 E(kin)=210.615 temperature=14.115 | | Etotal =407.923 grad(E)=1.246 E(BOND)=105.842 E(ANGL)=91.781 | | E(DIHE)=7.178 E(IMPR)=7.424 E(VDW )=69.541 E(ELEC)=103.712 | | E(HARM)=257.887 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.94302 -26.31343 -0.26275 velocity [A/ps] : 0.01016 0.00356 -0.05997 ang. mom. [amu A/ps] :-155800.02516 57010.16541-197282.49684 kin. ener. [Kcal/mol] : 1.11052 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.94302 -26.31343 -0.26275 velocity [A/ps] : 0.04651 0.00923 0.04006 ang. mom. [amu A/ps] : 166754.02962-159485.30905 -23304.16069 kin. ener. [Kcal/mol] : 1.15260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.94302 -26.31343 -0.26275 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)=-5636.383 E(kin)=5840.987 temperature=391.439 | | Etotal =-11477.370 grad(E)=27.092 E(BOND)=1539.103 E(ANGL)=1055.352 | | E(DIHE)=726.749 E(IMPR)=82.372 E(VDW )=917.040 E(ELEC)=-15822.092 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=16.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2550.903 E(kin)=5803.198 temperature=388.907 | | Etotal =-8354.101 grad(E)=34.047 E(BOND)=2266.994 E(ANGL)=1567.804 | | E(DIHE)=707.404 E(IMPR)=91.662 E(VDW )=689.889 E(ELEC)=-15488.521 | | E(HARM)=1773.248 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=25.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3851.734 E(kin)=5464.233 temperature=366.191 | | Etotal =-9315.967 grad(E)=31.827 E(BOND)=1998.479 E(ANGL)=1395.825 | | E(DIHE)=711.050 E(IMPR)=91.265 E(VDW )=856.275 E(ELEC)=-15734.875 | | E(HARM)=1335.012 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=22.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1005.757 E(kin)=229.821 temperature=15.402 | | Etotal =877.521 grad(E)=1.674 E(BOND)=160.046 E(ANGL)=128.033 | | E(DIHE)=7.994 E(IMPR)=5.001 E(VDW )=114.761 E(ELEC)=154.952 | | E(HARM)=614.370 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=2.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2688.781 E(kin)=5937.004 temperature=397.874 | | Etotal =-8625.785 grad(E)=34.361 E(BOND)=2277.041 E(ANGL)=1589.405 | | E(DIHE)=694.468 E(IMPR)=106.179 E(VDW )=908.546 E(ELEC)=-15835.753 | | E(HARM)=1605.629 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=21.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2626.037 E(kin)=5996.517 temperature=401.862 | | Etotal =-8622.554 grad(E)=33.629 E(BOND)=2189.902 E(ANGL)=1548.414 | | E(DIHE)=696.136 E(IMPR)=99.786 E(VDW )=784.841 E(ELEC)=-15532.311 | | E(HARM)=1557.214 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.573 E(kin)=86.782 temperature=5.816 | | Etotal =97.899 grad(E)=0.630 E(BOND)=91.129 E(ANGL)=62.260 | | E(DIHE)=4.215 E(IMPR)=5.850 E(VDW )=65.903 E(ELEC)=132.104 | | E(HARM)=69.402 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=2.972 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3238.886 E(kin)=5730.375 temperature=384.027 | | Etotal =-8969.261 grad(E)=32.728 E(BOND)=2094.190 E(ANGL)=1472.120 | | E(DIHE)=703.593 E(IMPR)=95.526 E(VDW )=820.558 E(ELEC)=-15633.593 | | E(HARM)=1446.113 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=23.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=939.750 E(kin)=317.815 temperature=21.299 | | Etotal =714.156 grad(E)=1.553 E(BOND)=161.618 E(ANGL)=126.314 | | E(DIHE)=9.820 E(IMPR)=6.911 E(VDW )=100.161 E(ELEC)=176.037 | | E(HARM)=451.085 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2575.888 E(kin)=5989.776 temperature=401.411 | | Etotal =-8565.664 grad(E)=33.053 E(BOND)=2136.145 E(ANGL)=1520.824 | | E(DIHE)=695.931 E(IMPR)=90.967 E(VDW )=768.242 E(ELEC)=-15342.776 | | E(HARM)=1536.151 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=19.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2678.583 E(kin)=5948.636 temperature=398.654 | | Etotal =-8627.219 grad(E)=33.488 E(BOND)=2175.921 E(ANGL)=1520.770 | | E(DIHE)=698.166 E(IMPR)=99.020 E(VDW )=909.977 E(ELEC)=-15599.987 | | E(HARM)=1533.335 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=26.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.951 E(kin)=84.146 temperature=5.639 | | Etotal =99.971 grad(E)=0.627 E(BOND)=70.943 E(ANGL)=62.785 | | E(DIHE)=3.418 E(IMPR)=4.519 E(VDW )=78.531 E(ELEC)=153.381 | | E(HARM)=31.425 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=3.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3052.118 E(kin)=5803.129 temperature=388.902 | | Etotal =-8855.247 grad(E)=32.981 E(BOND)=2121.434 E(ANGL)=1488.337 | | E(DIHE)=701.784 E(IMPR)=96.691 E(VDW )=850.364 E(ELEC)=-15622.391 | | E(HARM)=1475.187 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=24.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=811.853 E(kin)=283.344 temperature=18.989 | | Etotal =607.736 grad(E)=1.366 E(BOND)=143.442 E(ANGL)=111.699 | | E(DIHE)=8.645 E(IMPR)=6.432 E(VDW )=102.571 E(ELEC)=169.565 | | E(HARM)=371.041 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=3.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2796.385 E(kin)=6074.452 temperature=407.085 | | Etotal =-8870.837 grad(E)=32.565 E(BOND)=2078.375 E(ANGL)=1423.668 | | E(DIHE)=721.409 E(IMPR)=83.813 E(VDW )=897.360 E(ELEC)=-15501.166 | | E(HARM)=1399.755 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=17.849 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2631.907 E(kin)=6008.571 temperature=402.670 | | Etotal =-8640.478 grad(E)=33.546 E(BOND)=2157.963 E(ANGL)=1528.876 | | E(DIHE)=711.117 E(IMPR)=93.948 E(VDW )=807.131 E(ELEC)=-15507.724 | | E(HARM)=1535.666 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=21.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.238 E(kin)=76.706 temperature=5.141 | | Etotal =120.130 grad(E)=0.625 E(BOND)=89.402 E(ANGL)=51.274 | | E(DIHE)=5.778 E(IMPR)=3.645 E(VDW )=41.957 E(ELEC)=94.576 | | E(HARM)=67.722 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=3.622 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2947.065 E(kin)=5854.489 temperature=392.344 | | Etotal =-8801.555 grad(E)=33.122 E(BOND)=2130.566 E(ANGL)=1498.471 | | E(DIHE)=704.117 E(IMPR)=96.005 E(VDW )=839.556 E(ELEC)=-15593.724 | | E(HARM)=1490.307 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=23.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=727.050 E(kin)=263.814 temperature=17.680 | | Etotal =537.832 grad(E)=1.248 E(BOND)=132.966 E(ANGL)=101.602 | | E(DIHE)=8.985 E(IMPR)=5.980 E(VDW )=93.173 E(ELEC)=162.067 | | E(HARM)=324.169 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.94006 -26.31560 -0.26321 velocity [A/ps] : -0.00081 0.00591 0.03762 ang. mom. [amu A/ps] :-100568.64598 -76001.50773 57122.65527 kin. ener. [Kcal/mol] : 0.43398 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.94006 -26.31560 -0.26321 velocity [A/ps] : -0.06512 0.02263 -0.06332 ang. mom. [amu A/ps] :-218540.99297 -18825.30498 14296.68492 kin. ener. [Kcal/mol] : 2.62078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.94006 -26.31560 -0.26321 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)=-2771.702 E(kin)=7498.889 temperature=502.545 | | Etotal =-10270.591 grad(E)=32.075 E(BOND)=2078.375 E(ANGL)=1423.668 | | E(DIHE)=721.409 E(IMPR)=83.813 E(VDW )=897.360 E(ELEC)=-15501.166 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=17.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=404.368 E(kin)=7299.273 temperature=489.168 | | Etotal =-6894.905 grad(E)=38.560 E(BOND)=2722.438 E(ANGL)=1908.250 | | E(DIHE)=687.522 E(IMPR)=109.601 E(VDW )=661.750 E(ELEC)=-15116.254 | | E(HARM)=2088.733 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=31.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1029.989 E(kin)=6938.295 temperature=464.977 | | Etotal =-7968.284 grad(E)=36.278 E(BOND)=2462.711 E(ANGL)=1753.029 | | E(DIHE)=702.687 E(IMPR)=103.093 E(VDW )=801.600 E(ELEC)=-15367.287 | | E(HARM)=1534.237 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=27.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1086.440 E(kin)=248.433 temperature=16.649 | | Etotal =1007.192 grad(E)=1.568 E(BOND)=177.339 E(ANGL)=128.542 | | E(DIHE)=7.611 E(IMPR)=6.705 E(VDW )=109.329 E(ELEC)=162.611 | | E(HARM)=711.917 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=3.594 | | 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 487739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=342.756 E(kin)=7361.596 temperature=493.344 | | Etotal =-7018.840 grad(E)=38.940 E(BOND)=2809.318 E(ANGL)=1967.468 | | E(DIHE)=686.478 E(IMPR)=122.950 E(VDW )=882.038 E(ELEC)=-15369.337 | | E(HARM)=1839.050 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=29.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=401.943 E(kin)=7473.637 temperature=500.853 | | Etotal =-7071.695 grad(E)=38.201 E(BOND)=2706.891 E(ANGL)=1913.654 | | E(DIHE)=689.078 E(IMPR)=111.644 E(VDW )=756.242 E(ELEC)=-15156.896 | | E(HARM)=1866.152 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=28.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.051 E(kin)=98.466 temperature=6.599 | | Etotal =110.941 grad(E)=0.693 E(BOND)=89.433 E(ANGL)=66.550 | | E(DIHE)=3.891 E(IMPR)=4.853 E(VDW )=71.588 E(ELEC)=74.126 | | E(HARM)=90.434 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-314.023 E(kin)=7205.966 temperature=482.915 | | Etotal =-7519.989 grad(E)=37.240 E(BOND)=2584.801 E(ANGL)=1833.341 | | E(DIHE)=695.883 E(IMPR)=107.369 E(VDW )=778.921 E(ELEC)=-15262.091 | | E(HARM)=1700.194 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=28.343 | | 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 100 steps ----------------------- | E(kin)+E(total)=1050.805 E(kin)=327.651 temperature=21.958 | | Etotal =845.187 grad(E)=1.548 E(BOND)=186.090 E(ANGL)=130.100 | | E(DIHE)=9.101 E(IMPR)=7.248 E(VDW )=95.148 E(ELEC)=164.422 | | E(HARM)=533.895 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=251.031 E(kin)=7431.831 temperature=498.051 | | Etotal =-7180.800 grad(E)=38.073 E(BOND)=2662.623 E(ANGL)=1954.841 | | E(DIHE)=706.167 E(IMPR)=106.956 E(VDW )=762.770 E(ELEC)=-15190.517 | | E(HARM)=1781.270 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=24.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=305.591 E(kin)=7476.537 temperature=501.047 | | Etotal =-7170.946 grad(E)=38.030 E(BOND)=2692.163 E(ANGL)=1900.145 | | E(DIHE)=691.437 E(IMPR)=110.357 E(VDW )=840.557 E(ELEC)=-15266.938 | | E(HARM)=1819.447 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=27.380 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.313 E(kin)=75.521 temperature=5.061 | | Etotal =83.910 grad(E)=0.505 E(BOND)=91.006 E(ANGL)=54.911 | | E(DIHE)=6.643 E(IMPR)=5.722 E(VDW )=41.862 E(ELEC)=66.533 | | E(HARM)=42.621 E(CDIH)=5.904 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)=-107.485 E(kin)=7296.156 temperature=488.959 | | Etotal =-7403.641 grad(E)=37.503 E(BOND)=2620.589 E(ANGL)=1855.609 | | E(DIHE)=694.401 E(IMPR)=108.365 E(VDW )=799.466 E(ELEC)=-15263.707 | | E(HARM)=1739.945 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=28.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=906.649 E(kin)=299.566 temperature=20.076 | | Etotal =711.089 grad(E)=1.349 E(BOND)=168.548 E(ANGL)=115.243 | | E(DIHE)=8.621 E(IMPR)=6.922 E(VDW )=86.394 E(ELEC)=139.656 | | E(HARM)=440.221 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=3.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=229.314 E(kin)=7571.500 temperature=507.411 | | Etotal =-7342.185 grad(E)=37.206 E(BOND)=2557.663 E(ANGL)=1863.267 | | E(DIHE)=716.688 E(IMPR)=108.829 E(VDW )=783.197 E(ELEC)=-15162.035 | | E(HARM)=1749.053 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=267.074 E(kin)=7467.303 temperature=500.429 | | Etotal =-7200.229 grad(E)=37.900 E(BOND)=2660.778 E(ANGL)=1894.912 | | E(DIHE)=711.032 E(IMPR)=112.359 E(VDW )=786.797 E(ELEC)=-15211.471 | | E(HARM)=1806.988 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=23.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.526 E(kin)=64.805 temperature=4.343 | | Etotal =71.356 grad(E)=0.452 E(BOND)=78.749 E(ANGL)=52.168 | | E(DIHE)=5.629 E(IMPR)=2.424 E(VDW )=13.284 E(ELEC)=66.644 | | E(HARM)=34.670 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=3.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13.845 E(kin)=7338.943 temperature=491.826 | | Etotal =-7352.788 grad(E)=37.602 E(BOND)=2630.636 E(ANGL)=1865.435 | | E(DIHE)=698.559 E(IMPR)=109.363 E(VDW )=796.299 E(ELEC)=-15250.648 | | E(HARM)=1756.706 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=26.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=801.884 E(kin)=271.748 temperature=18.211 | | Etotal =623.110 grad(E)=1.203 E(BOND)=152.183 E(ANGL)=104.550 | | E(DIHE)=10.748 E(IMPR)=6.356 E(VDW )=75.313 E(ELEC)=127.475 | | E(HARM)=382.739 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=4.110 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00522 -0.01643 0.02109 ang. mom. [amu A/ps] : -5890.41320 23518.46614 29832.39461 kin. ener. [Kcal/mol] : 0.22199 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5006 SELRPN: 0 atoms have been selected out of 5006 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.00021 -0.03167 0.04116 ang. mom. [amu A/ps] : -46998.68117 51402.03804 -21786.92677 kin. ener. [Kcal/mol] : 0.80674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 487661 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)=-123.442 E(kin)=7534.420 temperature=504.926 | | Etotal =-7657.861 grad(E)=36.733 E(BOND)=2557.663 E(ANGL)=1863.267 | | E(DIHE)=2150.065 E(IMPR)=108.829 E(VDW )=783.197 E(ELEC)=-15162.035 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=33.225 | | 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 487261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-391.886 E(kin)=7646.615 temperature=512.445 | | Etotal =-8038.501 grad(E)=36.082 E(BOND)=2329.012 E(ANGL)=2121.699 | | E(DIHE)=1706.622 E(IMPR)=142.506 E(VDW )=600.346 E(ELEC)=-15001.617 | | E(HARM)=0.000 E(CDIH)=22.777 E(NCS )=0.000 E(NOE )=40.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-194.088 E(kin)=7495.860 temperature=502.342 | | Etotal =-7689.948 grad(E)=36.807 E(BOND)=2511.955 E(ANGL)=2051.284 | | E(DIHE)=1882.814 E(IMPR)=136.217 E(VDW )=813.059 E(ELEC)=-15135.289 | | E(HARM)=0.000 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=32.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.460 E(kin)=78.141 temperature=5.237 | | Etotal =126.618 grad(E)=0.347 E(BOND)=86.865 E(ANGL)=84.392 | | E(DIHE)=123.677 E(IMPR)=13.729 E(VDW )=90.588 E(ELEC)=70.994 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=3.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-877.688 E(kin)=7450.428 temperature=499.298 | | Etotal =-8328.115 grad(E)=36.589 E(BOND)=2352.539 E(ANGL)=2217.503 | | E(DIHE)=1664.068 E(IMPR)=156.707 E(VDW )=505.873 E(ELEC)=-15282.981 | | E(HARM)=0.000 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=40.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-697.449 E(kin)=7519.118 temperature=503.901 | | Etotal =-8216.567 grad(E)=36.244 E(BOND)=2429.184 E(ANGL)=2121.997 | | E(DIHE)=1665.795 E(IMPR)=158.180 E(VDW )=516.348 E(ELEC)=-15174.905 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=48.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.864 E(kin)=65.477 temperature=4.388 | | Etotal =122.431 grad(E)=0.504 E(BOND)=81.257 E(ANGL)=47.911 | | E(DIHE)=18.430 E(IMPR)=7.089 E(VDW )=29.326 E(ELEC)=100.885 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-445.769 E(kin)=7507.489 temperature=503.122 | | Etotal =-7953.258 grad(E)=36.525 E(BOND)=2470.569 E(ANGL)=2086.641 | | E(DIHE)=1774.305 E(IMPR)=147.199 E(VDW )=664.703 E(ELEC)=-15155.097 | | E(HARM)=0.000 E(CDIH)=17.774 E(NCS )=0.000 E(NOE )=40.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.549 E(kin)=73.019 temperature=4.893 | | Etotal =291.277 grad(E)=0.516 E(BOND)=93.738 E(ANGL)=77.193 | | E(DIHE)=139.972 E(IMPR)=15.491 E(VDW )=162.919 E(ELEC)=89.450 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=9.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1139.799 E(kin)=7580.690 temperature=508.027 | | Etotal =-8720.489 grad(E)=35.803 E(BOND)=2287.527 E(ANGL)=2185.450 | | E(DIHE)=1612.385 E(IMPR)=167.713 E(VDW )=670.543 E(ELEC)=-15703.757 | | E(HARM)=0.000 E(CDIH)=18.545 E(NCS )=0.000 E(NOE )=41.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1021.613 E(kin)=7496.167 temperature=502.363 | | Etotal =-8517.779 grad(E)=35.800 E(BOND)=2394.108 E(ANGL)=2162.468 | | E(DIHE)=1656.274 E(IMPR)=166.242 E(VDW )=631.625 E(ELEC)=-15587.975 | | E(HARM)=0.000 E(CDIH)=18.264 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 50 steps ----------------------- | E(kin)+E(total)=60.640 E(kin)=54.146 temperature=3.629 | | Etotal =81.949 grad(E)=0.345 E(BOND)=80.763 E(ANGL)=48.521 | | E(DIHE)=25.203 E(IMPR)=8.617 E(VDW )=68.271 E(ELEC)=128.129 | | E(HARM)=0.000 E(CDIH)=3.729 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-637.717 E(kin)=7503.715 temperature=502.869 | | Etotal =-8141.432 grad(E)=36.283 E(BOND)=2445.082 E(ANGL)=2111.917 | | E(DIHE)=1734.961 E(IMPR)=153.547 E(VDW )=653.677 E(ELEC)=-15299.390 | | E(HARM)=0.000 E(CDIH)=17.938 E(NCS )=0.000 E(NOE )=40.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=353.270 E(kin)=67.530 temperature=4.526 | | Etotal =360.026 grad(E)=0.578 E(BOND)=96.599 E(ANGL)=77.685 | | E(DIHE)=127.941 E(IMPR)=16.288 E(VDW )=139.613 E(ELEC)=229.014 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=8.043 | | 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 494401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1444.658 E(kin)=7516.312 temperature=503.713 | | Etotal =-8960.970 grad(E)=35.028 E(BOND)=2318.625 E(ANGL)=2078.051 | | E(DIHE)=1627.939 E(IMPR)=165.029 E(VDW )=821.980 E(ELEC)=-16033.840 | | E(HARM)=0.000 E(CDIH)=19.408 E(NCS )=0.000 E(NOE )=41.839 | | 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)=-1327.652 E(kin)=7494.896 temperature=502.278 | | Etotal =-8822.548 grad(E)=35.558 E(BOND)=2374.596 E(ANGL)=2155.579 | | E(DIHE)=1588.777 E(IMPR)=164.110 E(VDW )=746.496 E(ELEC)=-15914.864 | | E(HARM)=0.000 E(CDIH)=16.174 E(NCS )=0.000 E(NOE )=46.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.152 E(kin)=53.976 temperature=3.617 | | Etotal =78.210 grad(E)=0.457 E(BOND)=65.023 E(ANGL)=45.247 | | E(DIHE)=15.448 E(IMPR)=4.859 E(VDW )=50.009 E(ELEC)=114.963 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-810.200 E(kin)=7501.510 temperature=502.721 | | Etotal =-8311.711 grad(E)=36.102 E(BOND)=2427.461 E(ANGL)=2122.832 | | E(DIHE)=1698.415 E(IMPR)=156.187 E(VDW )=676.882 E(ELEC)=-15453.258 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=42.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=428.928 E(kin)=64.523 temperature=4.324 | | Etotal =430.962 grad(E)=0.634 E(BOND)=94.800 E(ANGL)=73.454 | | E(DIHE)=127.840 E(IMPR)=15.027 E(VDW )=129.844 E(ELEC)=337.144 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=7.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1684.126 E(kin)=7556.829 temperature=506.428 | | Etotal =-9240.955 grad(E)=34.583 E(BOND)=2291.851 E(ANGL)=2064.481 | | E(DIHE)=1620.039 E(IMPR)=168.338 E(VDW )=820.468 E(ELEC)=-16270.741 | | E(HARM)=0.000 E(CDIH)=21.002 E(NCS )=0.000 E(NOE )=43.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1557.803 E(kin)=7490.739 temperature=501.999 | | Etotal =-9048.542 grad(E)=35.328 E(BOND)=2360.837 E(ANGL)=2090.624 | | E(DIHE)=1648.507 E(IMPR)=163.297 E(VDW )=813.823 E(ELEC)=-16189.285 | | E(HARM)=0.000 E(CDIH)=18.981 E(NCS )=0.000 E(NOE )=44.672 | | 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)=92.725 E(kin)=54.858 temperature=3.676 | | Etotal =110.571 grad(E)=0.488 E(BOND)=68.235 E(ANGL)=31.437 | | E(DIHE)=9.981 E(IMPR)=4.898 E(VDW )=27.318 E(ELEC)=73.411 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=4.889 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-959.721 E(kin)=7499.356 temperature=502.577 | | Etotal =-8459.077 grad(E)=35.947 E(BOND)=2414.136 E(ANGL)=2116.391 | | E(DIHE)=1688.433 E(IMPR)=157.609 E(VDW )=704.270 E(ELEC)=-15600.464 | | E(HARM)=0.000 E(CDIH)=17.794 E(NCS )=0.000 E(NOE )=42.754 | | 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 250 steps ----------------------- | E(kin)+E(total)=488.189 E(kin)=62.857 temperature=4.212 | | Etotal =487.745 grad(E)=0.682 E(BOND)=93.973 E(ANGL)=68.411 | | E(DIHE)=116.159 E(IMPR)=13.912 E(VDW )=128.986 E(ELEC)=422.716 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1962.207 E(kin)=7441.779 temperature=498.718 | | Etotal =-9403.986 grad(E)=34.547 E(BOND)=2339.112 E(ANGL)=2113.102 | | E(DIHE)=1568.947 E(IMPR)=192.813 E(VDW )=781.030 E(ELEC)=-16446.696 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=38.573 | | 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)=-1886.040 E(kin)=7492.614 temperature=502.125 | | Etotal =-9378.654 grad(E)=34.956 E(BOND)=2314.393 E(ANGL)=2121.789 | | E(DIHE)=1581.010 E(IMPR)=175.758 E(VDW )=743.513 E(ELEC)=-16369.851 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=40.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.330 E(kin)=52.729 temperature=3.534 | | Etotal =90.404 grad(E)=0.338 E(BOND)=71.551 E(ANGL)=30.766 | | E(DIHE)=11.602 E(IMPR)=5.617 E(VDW )=37.234 E(ELEC)=41.411 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=1.889 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1114.107 E(kin)=7498.232 temperature=502.501 | | Etotal =-8612.340 grad(E)=35.782 E(BOND)=2397.512 E(ANGL)=2117.290 | | E(DIHE)=1670.530 E(IMPR)=160.634 E(VDW )=710.811 E(ELEC)=-15728.695 | | E(HARM)=0.000 E(CDIH)=17.205 E(NCS )=0.000 E(NOE )=42.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=565.238 E(kin)=61.337 temperature=4.111 | | Etotal =563.077 grad(E)=0.737 E(BOND)=97.950 E(ANGL)=63.733 | | E(DIHE)=113.443 E(IMPR)=14.570 E(VDW )=119.622 E(ELEC)=481.050 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1941.643 E(kin)=7496.650 temperature=502.395 | | Etotal =-9438.293 grad(E)=34.962 E(BOND)=2397.941 E(ANGL)=2057.974 | | E(DIHE)=1550.424 E(IMPR)=181.866 E(VDW )=795.752 E(ELEC)=-16476.537 | | E(HARM)=0.000 E(CDIH)=15.356 E(NCS )=0.000 E(NOE )=38.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.350 E(kin)=7461.195 temperature=500.019 | | Etotal =-9424.545 grad(E)=34.887 E(BOND)=2315.737 E(ANGL)=2087.549 | | E(DIHE)=1558.914 E(IMPR)=185.400 E(VDW )=806.053 E(ELEC)=-16439.849 | | E(HARM)=0.000 E(CDIH)=16.567 E(NCS )=0.000 E(NOE )=45.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.024 E(kin)=46.229 temperature=3.098 | | Etotal =48.133 grad(E)=0.160 E(BOND)=65.387 E(ANGL)=35.997 | | E(DIHE)=3.937 E(IMPR)=7.563 E(VDW )=51.625 E(ELEC)=57.636 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=8.747 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1235.428 E(kin)=7492.941 temperature=502.147 | | Etotal =-8728.369 grad(E)=35.654 E(BOND)=2385.830 E(ANGL)=2113.042 | | E(DIHE)=1654.585 E(IMPR)=164.172 E(VDW )=724.417 E(ELEC)=-15830.288 | | E(HARM)=0.000 E(CDIH)=17.114 E(NCS )=0.000 E(NOE )=42.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=601.881 E(kin)=60.811 temperature=4.075 | | Etotal =594.028 grad(E)=0.753 E(BOND)=98.251 E(ANGL)=61.441 | | E(DIHE)=112.065 E(IMPR)=16.286 E(VDW )=117.289 E(ELEC)=510.639 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2079.510 E(kin)=7399.427 temperature=495.880 | | Etotal =-9478.936 grad(E)=34.706 E(BOND)=2415.375 E(ANGL)=2081.806 | | E(DIHE)=1559.272 E(IMPR)=193.028 E(VDW )=652.306 E(ELEC)=-16433.154 | | E(HARM)=0.000 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=39.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.239 E(kin)=7474.878 temperature=500.936 | | Etotal =-9552.117 grad(E)=34.697 E(BOND)=2295.109 E(ANGL)=2080.674 | | E(DIHE)=1541.762 E(IMPR)=185.886 E(VDW )=668.387 E(ELEC)=-16385.093 | | E(HARM)=0.000 E(CDIH)=19.344 E(NCS )=0.000 E(NOE )=41.814 | | 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)=57.470 E(kin)=48.426 temperature=3.245 | | Etotal =56.361 grad(E)=0.213 E(BOND)=73.159 E(ANGL)=28.472 | | E(DIHE)=8.119 E(IMPR)=6.510 E(VDW )=50.153 E(ELEC)=57.012 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=5.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1340.654 E(kin)=7490.683 temperature=501.995 | | Etotal =-8831.338 grad(E)=35.534 E(BOND)=2374.490 E(ANGL)=2108.996 | | E(DIHE)=1640.482 E(IMPR)=166.886 E(VDW )=717.413 E(ELEC)=-15899.639 | | E(HARM)=0.000 E(CDIH)=17.392 E(NCS )=0.000 E(NOE )=42.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=628.410 E(kin)=59.704 temperature=4.001 | | Etotal =619.173 grad(E)=0.776 E(BOND)=100.079 E(ANGL)=59.322 | | E(DIHE)=111.307 E(IMPR)=16.998 E(VDW )=112.671 E(ELEC)=512.085 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=7.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2053.357 E(kin)=7429.197 temperature=497.875 | | Etotal =-9482.554 grad(E)=34.731 E(BOND)=2353.846 E(ANGL)=2100.257 | | E(DIHE)=1510.701 E(IMPR)=179.350 E(VDW )=727.842 E(ELEC)=-16407.806 | | E(HARM)=0.000 E(CDIH)=14.905 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2063.512 E(kin)=7458.595 temperature=499.845 | | Etotal =-9522.106 grad(E)=34.659 E(BOND)=2292.654 E(ANGL)=2093.452 | | E(DIHE)=1538.971 E(IMPR)=186.361 E(VDW )=718.243 E(ELEC)=-16408.678 | | E(HARM)=0.000 E(CDIH)=16.448 E(NCS )=0.000 E(NOE )=40.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.455 E(kin)=41.373 temperature=2.773 | | Etotal =41.382 grad(E)=0.222 E(BOND)=58.287 E(ANGL)=35.733 | | E(DIHE)=11.634 E(IMPR)=5.206 E(VDW )=33.039 E(ELEC)=47.613 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=5.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1420.972 E(kin)=7487.118 temperature=501.756 | | Etotal =-8908.090 grad(E)=35.437 E(BOND)=2365.397 E(ANGL)=2107.269 | | E(DIHE)=1629.203 E(IMPR)=169.050 E(VDW )=717.505 E(ELEC)=-15956.199 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=42.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=634.549 E(kin)=58.825 temperature=3.942 | | Etotal =622.973 grad(E)=0.785 E(BOND)=99.709 E(ANGL)=57.392 | | E(DIHE)=109.751 E(IMPR)=17.243 E(VDW )=106.797 E(ELEC)=508.860 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=6.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2218.678 E(kin)=7460.430 temperature=499.968 | | Etotal =-9679.109 grad(E)=34.640 E(BOND)=2337.028 E(ANGL)=2050.121 | | E(DIHE)=1509.729 E(IMPR)=165.019 E(VDW )=675.024 E(ELEC)=-16467.732 | | E(HARM)=0.000 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=32.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.196 E(kin)=7482.826 temperature=501.469 | | Etotal =-9594.022 grad(E)=34.585 E(BOND)=2278.138 E(ANGL)=2085.340 | | E(DIHE)=1511.683 E(IMPR)=178.933 E(VDW )=711.581 E(ELEC)=-16412.396 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=37.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.468 E(kin)=54.582 temperature=3.658 | | Etotal =86.208 grad(E)=0.391 E(BOND)=60.311 E(ANGL)=27.854 | | E(DIHE)=8.576 E(IMPR)=5.204 E(VDW )=25.762 E(ELEC)=43.972 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1489.994 E(kin)=7486.689 temperature=501.728 | | Etotal =-8976.683 grad(E)=35.352 E(BOND)=2356.671 E(ANGL)=2105.076 | | E(DIHE)=1617.451 E(IMPR)=170.039 E(VDW )=716.913 E(ELEC)=-16001.818 | | E(HARM)=0.000 E(CDIH)=17.090 E(NCS )=0.000 E(NOE )=41.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=636.910 E(kin)=58.429 temperature=3.916 | | Etotal =626.398 grad(E)=0.797 E(BOND)=99.983 E(ANGL)=55.545 | | E(DIHE)=109.960 E(IMPR)=16.706 E(VDW )=101.659 E(ELEC)=501.965 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2208.670 E(kin)=7459.610 temperature=499.913 | | Etotal =-9668.280 grad(E)=34.777 E(BOND)=2301.412 E(ANGL)=2101.311 | | E(DIHE)=1551.914 E(IMPR)=185.566 E(VDW )=626.310 E(ELEC)=-16489.649 | | E(HARM)=0.000 E(CDIH)=12.461 E(NCS )=0.000 E(NOE )=42.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.304 E(kin)=7459.572 temperature=499.910 | | Etotal =-9657.876 grad(E)=34.588 E(BOND)=2270.146 E(ANGL)=2050.104 | | E(DIHE)=1520.840 E(IMPR)=181.704 E(VDW )=624.506 E(ELEC)=-16358.834 | | E(HARM)=0.000 E(CDIH)=13.768 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.989 E(kin)=47.712 temperature=3.197 | | Etotal =50.721 grad(E)=0.392 E(BOND)=65.162 E(ANGL)=33.305 | | E(DIHE)=19.331 E(IMPR)=7.519 E(VDW )=24.072 E(ELEC)=53.331 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1554.386 E(kin)=7484.224 temperature=501.562 | | Etotal =-9038.610 grad(E)=35.282 E(BOND)=2348.805 E(ANGL)=2100.078 | | E(DIHE)=1608.668 E(IMPR)=171.099 E(VDW )=708.512 E(ELEC)=-16034.274 | | E(HARM)=0.000 E(CDIH)=16.788 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=640.522 E(kin)=58.063 temperature=3.891 | | Etotal =628.719 grad(E)=0.800 E(BOND)=100.462 E(ANGL)=56.173 | | E(DIHE)=108.615 E(IMPR)=16.435 E(VDW )=100.765 E(ELEC)=489.750 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=6.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2136.302 E(kin)=7457.258 temperature=499.755 | | Etotal =-9593.560 grad(E)=34.953 E(BOND)=2312.324 E(ANGL)=2088.147 | | E(DIHE)=1528.100 E(IMPR)=176.774 E(VDW )=740.758 E(ELEC)=-16480.674 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=24.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.672 E(kin)=7452.542 temperature=499.439 | | Etotal =-9665.214 grad(E)=34.642 E(BOND)=2275.318 E(ANGL)=2054.777 | | E(DIHE)=1541.826 E(IMPR)=182.457 E(VDW )=721.785 E(ELEC)=-16494.413 | | E(HARM)=0.000 E(CDIH)=14.399 E(NCS )=0.000 E(NOE )=38.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.478 E(kin)=40.767 temperature=2.732 | | Etotal =53.317 grad(E)=0.251 E(BOND)=55.929 E(ANGL)=32.267 | | E(DIHE)=17.863 E(IMPR)=8.941 E(VDW )=54.240 E(ELEC)=41.025 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1609.243 E(kin)=7481.583 temperature=501.386 | | Etotal =-9090.827 grad(E)=35.229 E(BOND)=2342.681 E(ANGL)=2096.303 | | E(DIHE)=1603.098 E(IMPR)=172.046 E(VDW )=709.618 E(ELEC)=-16072.619 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=41.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=639.723 E(kin)=57.494 temperature=3.853 | | Etotal =626.559 grad(E)=0.789 E(BOND)=99.623 E(ANGL)=56.000 | | E(DIHE)=105.745 E(IMPR)=16.251 E(VDW )=97.806 E(ELEC)=485.984 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2268.719 E(kin)=7548.484 temperature=505.869 | | Etotal =-9817.203 grad(E)=34.528 E(BOND)=2239.575 E(ANGL)=2027.239 | | E(DIHE)=1536.262 E(IMPR)=180.810 E(VDW )=662.775 E(ELEC)=-16517.677 | | E(HARM)=0.000 E(CDIH)=15.200 E(NCS )=0.000 E(NOE )=38.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.700 E(kin)=7479.230 temperature=501.228 | | Etotal =-9658.930 grad(E)=34.743 E(BOND)=2283.270 E(ANGL)=2041.218 | | E(DIHE)=1540.807 E(IMPR)=180.340 E(VDW )=710.438 E(ELEC)=-16463.482 | | E(HARM)=0.000 E(CDIH)=16.392 E(NCS )=0.000 E(NOE )=32.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.552 E(kin)=49.635 temperature=3.326 | | Etotal =73.141 grad(E)=0.183 E(BOND)=53.519 E(ANGL)=30.230 | | E(DIHE)=7.888 E(IMPR)=4.836 E(VDW )=36.275 E(ELEC)=50.823 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=4.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1653.124 E(kin)=7481.402 temperature=501.373 | | Etotal =-9134.527 grad(E)=35.192 E(BOND)=2338.111 E(ANGL)=2092.066 | | E(DIHE)=1598.306 E(IMPR)=172.684 E(VDW )=709.681 E(ELEC)=-16102.686 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=40.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=633.287 E(kin)=56.931 temperature=3.815 | | Etotal =621.052 grad(E)=0.771 E(BOND)=98.144 E(ANGL)=56.396 | | E(DIHE)=102.967 E(IMPR)=15.826 E(VDW )=94.506 E(ELEC)=478.602 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=7.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2383.128 E(kin)=7463.258 temperature=500.157 | | Etotal =-9846.386 grad(E)=34.789 E(BOND)=2280.170 E(ANGL)=2078.903 | | E(DIHE)=1541.396 E(IMPR)=182.967 E(VDW )=763.365 E(ELEC)=-16759.111 | | E(HARM)=0.000 E(CDIH)=25.013 E(NCS )=0.000 E(NOE )=40.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.061 E(kin)=7473.333 temperature=500.833 | | Etotal =-9778.394 grad(E)=34.614 E(BOND)=2273.118 E(ANGL)=2077.346 | | E(DIHE)=1542.036 E(IMPR)=187.580 E(VDW )=718.263 E(ELEC)=-16630.770 | | E(HARM)=0.000 E(CDIH)=18.311 E(NCS )=0.000 E(NOE )=35.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.602 E(kin)=38.095 temperature=2.553 | | Etotal =52.803 grad(E)=0.191 E(BOND)=53.660 E(ANGL)=20.809 | | E(DIHE)=6.756 E(IMPR)=5.669 E(VDW )=26.095 E(ELEC)=76.152 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1699.691 E(kin)=7480.826 temperature=501.335 | | Etotal =-9180.517 grad(E)=35.150 E(BOND)=2333.469 E(ANGL)=2091.014 | | E(DIHE)=1594.287 E(IMPR)=173.748 E(VDW )=710.294 E(ELEC)=-16140.406 | | E(HARM)=0.000 E(CDIH)=16.698 E(NCS )=0.000 E(NOE )=40.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=632.973 E(kin)=55.836 temperature=3.742 | | Etotal =621.169 grad(E)=0.760 E(BOND)=97.109 E(ANGL)=54.760 | | E(DIHE)=100.291 E(IMPR)=15.799 E(VDW )=91.362 E(ELEC)=481.258 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=7.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2501.730 E(kin)=7409.483 temperature=496.554 | | Etotal =-9911.213 grad(E)=34.597 E(BOND)=2250.375 E(ANGL)=1995.144 | | E(DIHE)=1532.307 E(IMPR)=186.166 E(VDW )=602.228 E(ELEC)=-16517.666 | | E(HARM)=0.000 E(CDIH)=14.698 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.331 E(kin)=7473.504 temperature=500.844 | | Etotal =-9918.836 grad(E)=34.501 E(BOND)=2260.515 E(ANGL)=2053.349 | | E(DIHE)=1525.364 E(IMPR)=192.090 E(VDW )=702.279 E(ELEC)=-16705.391 | | E(HARM)=0.000 E(CDIH)=18.895 E(NCS )=0.000 E(NOE )=34.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.086 E(kin)=39.001 temperature=2.614 | | Etotal =45.948 grad(E)=0.161 E(BOND)=41.456 E(ANGL)=36.687 | | E(DIHE)=9.114 E(IMPR)=7.491 E(VDW )=79.250 E(ELEC)=80.270 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=6.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1749.401 E(kin)=7480.338 temperature=501.302 | | Etotal =-9229.739 grad(E)=35.107 E(BOND)=2328.605 E(ANGL)=2088.503 | | E(DIHE)=1589.692 E(IMPR)=174.970 E(VDW )=709.760 E(ELEC)=-16178.072 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=39.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=639.224 E(kin)=54.905 temperature=3.679 | | Etotal =627.843 grad(E)=0.753 E(BOND)=96.162 E(ANGL)=54.559 | | E(DIHE)=98.432 E(IMPR)=16.051 E(VDW )=90.627 E(ELEC)=486.271 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=7.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2398.744 E(kin)=7451.521 temperature=499.371 | | Etotal =-9850.264 grad(E)=34.972 E(BOND)=2253.665 E(ANGL)=2031.480 | | E(DIHE)=1531.089 E(IMPR)=181.058 E(VDW )=630.029 E(ELEC)=-16523.623 | | E(HARM)=0.000 E(CDIH)=15.256 E(NCS )=0.000 E(NOE )=30.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2379.866 E(kin)=7450.048 temperature=499.272 | | Etotal =-9829.915 grad(E)=34.613 E(BOND)=2261.259 E(ANGL)=2070.956 | | E(DIHE)=1518.250 E(IMPR)=193.480 E(VDW )=636.114 E(ELEC)=-16559.086 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=32.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.869 E(kin)=43.956 temperature=2.946 | | Etotal =43.576 grad(E)=0.202 E(BOND)=43.052 E(ANGL)=40.173 | | E(DIHE)=8.650 E(IMPR)=4.991 E(VDW )=11.448 E(ELEC)=29.137 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1788.805 E(kin)=7478.445 temperature=501.175 | | Etotal =-9267.250 grad(E)=35.076 E(BOND)=2324.396 E(ANGL)=2087.407 | | E(DIHE)=1585.227 E(IMPR)=176.127 E(VDW )=705.157 E(ELEC)=-16201.885 | | E(HARM)=0.000 E(CDIH)=16.829 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 800 steps ----------------------- | E(kin)+E(total)=637.558 E(kin)=54.778 temperature=3.671 | | Etotal =625.120 grad(E)=0.740 E(BOND)=95.136 E(ANGL)=53.940 | | E(DIHE)=96.886 E(IMPR)=16.222 E(VDW )=89.587 E(ELEC)=479.834 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=7.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2469.453 E(kin)=7520.055 temperature=503.964 | | Etotal =-9989.508 grad(E)=34.330 E(BOND)=2148.219 E(ANGL)=2075.609 | | E(DIHE)=1501.043 E(IMPR)=184.186 E(VDW )=632.036 E(ELEC)=-16585.888 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=34.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.072 E(kin)=7470.078 temperature=500.614 | | Etotal =-9920.150 grad(E)=34.591 E(BOND)=2257.368 E(ANGL)=2034.570 | | E(DIHE)=1524.439 E(IMPR)=178.211 E(VDW )=646.255 E(ELEC)=-16615.823 | | E(HARM)=0.000 E(CDIH)=18.151 E(NCS )=0.000 E(NOE )=36.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.046 E(kin)=46.431 temperature=3.112 | | Etotal =45.424 grad(E)=0.214 E(BOND)=52.174 E(ANGL)=30.861 | | E(DIHE)=10.222 E(IMPR)=5.108 E(VDW )=25.809 E(ELEC)=44.442 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=4.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1827.703 E(kin)=7477.953 temperature=501.142 | | Etotal =-9305.656 grad(E)=35.048 E(BOND)=2320.453 E(ANGL)=2084.299 | | E(DIHE)=1581.651 E(IMPR)=176.250 E(VDW )=701.692 E(ELEC)=-16226.234 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=39.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=637.812 E(kin)=54.358 temperature=3.643 | | Etotal =625.708 grad(E)=0.729 E(BOND)=94.484 E(ANGL)=54.305 | | E(DIHE)=95.108 E(IMPR)=15.794 E(VDW )=88.233 E(ELEC)=475.709 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=7.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2340.002 E(kin)=7506.592 temperature=503.061 | | Etotal =-9846.594 grad(E)=34.629 E(BOND)=2228.871 E(ANGL)=2082.879 | | E(DIHE)=1509.625 E(IMPR)=164.165 E(VDW )=626.964 E(ELEC)=-16515.683 | | E(HARM)=0.000 E(CDIH)=13.825 E(NCS )=0.000 E(NOE )=42.761 | | 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)=-2424.332 E(kin)=7445.185 temperature=498.946 | | Etotal =-9869.517 grad(E)=34.583 E(BOND)=2256.780 E(ANGL)=2059.342 | | E(DIHE)=1501.505 E(IMPR)=181.398 E(VDW )=663.500 E(ELEC)=-16585.663 | | E(HARM)=0.000 E(CDIH)=16.733 E(NCS )=0.000 E(NOE )=36.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.334 E(kin)=44.669 temperature=2.994 | | Etotal =62.284 grad(E)=0.268 E(BOND)=39.751 E(ANGL)=38.195 | | E(DIHE)=13.013 E(IMPR)=8.310 E(VDW )=21.391 E(ELEC)=39.106 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=7.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1860.849 E(kin)=7476.132 temperature=501.020 | | Etotal =-9336.981 grad(E)=35.022 E(BOND)=2316.916 E(ANGL)=2082.912 | | E(DIHE)=1577.199 E(IMPR)=176.536 E(VDW )=699.570 E(ELEC)=-16246.203 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=39.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=634.812 E(kin)=54.386 temperature=3.645 | | Etotal =621.817 grad(E)=0.719 E(BOND)=93.444 E(ANGL)=53.841 | | E(DIHE)=94.284 E(IMPR)=15.518 E(VDW )=86.339 E(ELEC)=469.670 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=7.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2372.923 E(kin)=7520.640 temperature=504.003 | | Etotal =-9893.563 grad(E)=34.416 E(BOND)=2214.783 E(ANGL)=2087.130 | | E(DIHE)=1506.300 E(IMPR)=174.407 E(VDW )=588.264 E(ELEC)=-16506.771 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=32.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.817 E(kin)=7465.374 temperature=500.299 | | Etotal =-9859.191 grad(E)=34.574 E(BOND)=2254.621 E(ANGL)=2088.456 | | E(DIHE)=1506.895 E(IMPR)=179.209 E(VDW )=625.247 E(ELEC)=-16568.456 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=38.456 | | 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)=24.951 E(kin)=47.355 temperature=3.174 | | Etotal =48.026 grad(E)=0.271 E(BOND)=55.105 E(ANGL)=28.415 | | E(DIHE)=5.355 E(IMPR)=7.314 E(VDW )=26.256 E(ELEC)=50.798 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1888.900 E(kin)=7475.566 temperature=500.982 | | Etotal =-9364.466 grad(E)=34.998 E(BOND)=2313.637 E(ANGL)=2083.204 | | E(DIHE)=1573.498 E(IMPR)=176.677 E(VDW )=695.659 E(ELEC)=-16263.163 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=39.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=629.263 E(kin)=54.092 temperature=3.625 | | Etotal =616.462 grad(E)=0.710 E(BOND)=92.874 E(ANGL)=52.824 | | E(DIHE)=93.110 E(IMPR)=15.209 E(VDW )=85.871 E(ELEC)=462.919 | | E(HARM)=0.000 E(CDIH)=4.605 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 580958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2487.026 E(kin)=7418.306 temperature=497.145 | | Etotal =-9905.331 grad(E)=34.778 E(BOND)=2263.581 E(ANGL)=2056.173 | | E(DIHE)=1531.077 E(IMPR)=160.197 E(VDW )=533.197 E(ELEC)=-16509.303 | | E(HARM)=0.000 E(CDIH)=20.044 E(NCS )=0.000 E(NOE )=39.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2483.092 E(kin)=7473.441 temperature=500.840 | | Etotal =-9956.533 grad(E)=34.524 E(BOND)=2240.261 E(ANGL)=2044.378 | | E(DIHE)=1519.064 E(IMPR)=168.253 E(VDW )=556.341 E(ELEC)=-16534.671 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=32.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.658 E(kin)=42.248 temperature=2.831 | | Etotal =48.057 grad(E)=0.176 E(BOND)=42.844 E(ANGL)=35.074 | | E(DIHE)=9.766 E(IMPR)=3.349 E(VDW )=20.721 E(ELEC)=37.237 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=4.839 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1918.609 E(kin)=7475.460 temperature=500.975 | | Etotal =-9394.069 grad(E)=34.975 E(BOND)=2309.968 E(ANGL)=2081.263 | | E(DIHE)=1570.777 E(IMPR)=176.255 E(VDW )=688.693 E(ELEC)=-16276.739 | | E(HARM)=0.000 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=38.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=626.939 E(kin)=53.564 temperature=3.590 | | Etotal =614.647 grad(E)=0.701 E(BOND)=92.422 E(ANGL)=52.763 | | E(DIHE)=91.551 E(IMPR)=14.956 E(VDW )=89.155 E(ELEC)=455.138 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2454.242 E(kin)=7542.824 temperature=505.490 | | Etotal =-9997.066 grad(E)=34.328 E(BOND)=2238.833 E(ANGL)=2064.666 | | E(DIHE)=1503.357 E(IMPR)=163.219 E(VDW )=606.624 E(ELEC)=-16631.235 | | E(HARM)=0.000 E(CDIH)=23.448 E(NCS )=0.000 E(NOE )=34.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.541 E(kin)=7458.481 temperature=499.837 | | Etotal =-9895.023 grad(E)=34.624 E(BOND)=2252.130 E(ANGL)=2075.868 | | E(DIHE)=1509.337 E(IMPR)=157.597 E(VDW )=598.933 E(ELEC)=-16544.384 | | E(HARM)=0.000 E(CDIH)=18.865 E(NCS )=0.000 E(NOE )=36.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.252 E(kin)=46.685 temperature=3.129 | | Etotal =48.542 grad(E)=0.254 E(BOND)=51.126 E(ANGL)=26.580 | | E(DIHE)=8.713 E(IMPR)=5.992 E(VDW )=49.230 E(ELEC)=63.242 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1943.273 E(kin)=7474.651 temperature=500.921 | | Etotal =-9417.924 grad(E)=34.958 E(BOND)=2307.214 E(ANGL)=2081.006 | | E(DIHE)=1567.851 E(IMPR)=175.367 E(VDW )=684.418 E(ELEC)=-16289.484 | | E(HARM)=0.000 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=38.708 | | 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 1050 steps ----------------------- | E(kin)+E(total)=621.721 E(kin)=53.379 temperature=3.577 | | Etotal =609.339 grad(E)=0.690 E(BOND)=91.713 E(ANGL)=51.830 | | E(DIHE)=90.317 E(IMPR)=15.183 E(VDW )=89.727 E(ELEC)=448.024 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2438.698 E(kin)=7500.815 temperature=502.674 | | Etotal =-9939.512 grad(E)=34.372 E(BOND)=2321.635 E(ANGL)=2006.675 | | E(DIHE)=1528.703 E(IMPR)=171.187 E(VDW )=535.152 E(ELEC)=-16547.307 | | E(HARM)=0.000 E(CDIH)=15.078 E(NCS )=0.000 E(NOE )=29.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.869 E(kin)=7458.060 temperature=499.809 | | Etotal =-9957.929 grad(E)=34.586 E(BOND)=2250.937 E(ANGL)=2067.695 | | E(DIHE)=1498.800 E(IMPR)=171.472 E(VDW )=547.008 E(ELEC)=-16546.783 | | E(HARM)=0.000 E(CDIH)=18.532 E(NCS )=0.000 E(NOE )=34.409 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.301 E(kin)=48.873 temperature=3.275 | | Etotal =63.787 grad(E)=0.246 E(BOND)=42.965 E(ANGL)=48.161 | | E(DIHE)=9.649 E(IMPR)=2.760 E(VDW )=18.195 E(ELEC)=52.581 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1968.573 E(kin)=7473.897 temperature=500.870 | | Etotal =-9442.470 grad(E)=34.941 E(BOND)=2304.656 E(ANGL)=2080.401 | | E(DIHE)=1564.712 E(IMPR)=175.190 E(VDW )=678.173 E(ELEC)=-16301.179 | | E(HARM)=0.000 E(CDIH)=17.065 E(NCS )=0.000 E(NOE )=38.513 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=618.461 E(kin)=53.295 temperature=3.572 | | Etotal =606.015 grad(E)=0.681 E(BOND)=90.831 E(ANGL)=51.743 | | E(DIHE)=89.429 E(IMPR)=14.868 E(VDW )=92.300 E(ELEC)=441.134 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=7.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2423.786 E(kin)=7433.444 temperature=498.159 | | Etotal =-9857.230 grad(E)=34.502 E(BOND)=2333.523 E(ANGL)=2084.814 | | E(DIHE)=1524.000 E(IMPR)=176.204 E(VDW )=576.166 E(ELEC)=-16603.459 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=37.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.910 E(kin)=7456.804 temperature=499.725 | | Etotal =-9919.714 grad(E)=34.725 E(BOND)=2265.949 E(ANGL)=2047.136 | | E(DIHE)=1533.543 E(IMPR)=169.011 E(VDW )=528.549 E(ELEC)=-16519.551 | | E(HARM)=0.000 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=37.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.076 E(kin)=34.241 temperature=2.295 | | Etotal =45.922 grad(E)=0.171 E(BOND)=38.128 E(ANGL)=34.322 | | E(DIHE)=5.963 E(IMPR)=4.488 E(VDW )=35.910 E(ELEC)=40.893 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1990.066 E(kin)=7473.154 temperature=500.821 | | Etotal =-9463.220 grad(E)=34.932 E(BOND)=2302.973 E(ANGL)=2078.954 | | E(DIHE)=1563.357 E(IMPR)=174.921 E(VDW )=671.667 E(ELEC)=-16310.674 | | E(HARM)=0.000 E(CDIH)=17.117 E(NCS )=0.000 E(NOE )=38.463 | | 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 1150 steps ----------------------- | E(kin)+E(total)=613.240 E(kin)=52.726 temperature=3.533 | | Etotal =600.708 grad(E)=0.668 E(BOND)=89.538 E(ANGL)=51.558 | | E(DIHE)=87.703 E(IMPR)=14.626 E(VDW )=95.582 E(ELEC)=433.814 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=7.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2475.982 E(kin)=7441.329 temperature=498.688 | | Etotal =-9917.311 grad(E)=34.733 E(BOND)=2312.277 E(ANGL)=2050.605 | | E(DIHE)=1489.351 E(IMPR)=166.685 E(VDW )=474.767 E(ELEC)=-16458.124 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=35.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2452.728 E(kin)=7468.909 temperature=500.536 | | Etotal =-9921.637 grad(E)=34.764 E(BOND)=2268.531 E(ANGL)=2075.785 | | E(DIHE)=1491.687 E(IMPR)=173.637 E(VDW )=525.713 E(ELEC)=-16506.869 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=35.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.448 E(kin)=52.056 temperature=3.489 | | Etotal =63.533 grad(E)=0.325 E(BOND)=44.612 E(ANGL)=43.851 | | E(DIHE)=8.264 E(IMPR)=5.738 E(VDW )=52.525 E(ELEC)=44.391 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2009.343 E(kin)=7472.977 temperature=500.809 | | Etotal =-9482.320 grad(E)=34.925 E(BOND)=2301.538 E(ANGL)=2078.822 | | E(DIHE)=1560.371 E(IMPR)=174.868 E(VDW )=665.586 E(ELEC)=-16318.848 | | E(HARM)=0.000 E(CDIH)=17.013 E(NCS )=0.000 E(NOE )=38.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=607.470 E(kin)=52.705 temperature=3.532 | | Etotal =595.293 grad(E)=0.658 E(BOND)=88.393 E(ANGL)=51.264 | | E(DIHE)=87.059 E(IMPR)=14.368 E(VDW )=98.594 E(ELEC)=426.582 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2500.074 E(kin)=7430.818 temperature=497.983 | | Etotal =-9930.892 grad(E)=34.836 E(BOND)=2297.351 E(ANGL)=2018.645 | | E(DIHE)=1477.012 E(IMPR)=171.111 E(VDW )=636.208 E(ELEC)=-16588.008 | | E(HARM)=0.000 E(CDIH)=19.839 E(NCS )=0.000 E(NOE )=36.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.444 E(kin)=7464.199 temperature=500.221 | | Etotal =-9920.643 grad(E)=34.737 E(BOND)=2282.103 E(ANGL)=2054.735 | | E(DIHE)=1487.049 E(IMPR)=171.954 E(VDW )=569.166 E(ELEC)=-16538.796 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=37.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.857 E(kin)=40.638 temperature=2.723 | | Etotal =42.575 grad(E)=0.155 E(BOND)=42.821 E(ANGL)=26.240 | | E(DIHE)=7.773 E(IMPR)=4.580 E(VDW )=43.754 E(ELEC)=56.003 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2027.227 E(kin)=7472.626 temperature=500.785 | | Etotal =-9499.853 grad(E)=34.917 E(BOND)=2300.761 E(ANGL)=2077.859 | | E(DIHE)=1557.438 E(IMPR)=174.751 E(VDW )=661.729 E(ELEC)=-16327.646 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=38.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=601.621 E(kin)=52.304 temperature=3.505 | | Etotal =589.618 grad(E)=0.647 E(BOND)=87.113 E(ANGL)=50.721 | | E(DIHE)=86.516 E(IMPR)=14.119 E(VDW )=98.821 E(ELEC)=420.329 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2471.521 E(kin)=7496.537 temperature=502.388 | | Etotal =-9968.057 grad(E)=34.683 E(BOND)=2309.858 E(ANGL)=2004.952 | | E(DIHE)=1501.455 E(IMPR)=173.431 E(VDW )=453.972 E(ELEC)=-16476.501 | | E(HARM)=0.000 E(CDIH)=18.637 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)=-2445.856 E(kin)=7459.158 temperature=499.883 | | Etotal =-9905.015 grad(E)=34.701 E(BOND)=2272.309 E(ANGL)=2045.969 | | E(DIHE)=1496.047 E(IMPR)=169.744 E(VDW )=535.666 E(ELEC)=-16482.686 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=40.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.335 E(kin)=37.775 temperature=2.532 | | Etotal =38.147 grad(E)=0.172 E(BOND)=42.270 E(ANGL)=32.934 | | E(DIHE)=11.283 E(IMPR)=4.769 E(VDW )=65.091 E(ELEC)=45.244 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=7.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2043.328 E(kin)=7472.108 temperature=500.751 | | Etotal =-9515.436 grad(E)=34.909 E(BOND)=2299.666 E(ANGL)=2076.632 | | E(DIHE)=1555.077 E(IMPR)=174.559 E(VDW )=656.880 E(ELEC)=-16333.609 | | E(HARM)=0.000 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=38.406 | | 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 1300 steps ----------------------- | E(kin)+E(total)=595.421 E(kin)=51.885 temperature=3.477 | | Etotal =583.443 grad(E)=0.636 E(BOND)=85.996 E(ANGL)=50.528 | | E(DIHE)=85.682 E(IMPR)=13.910 E(VDW )=100.701 E(ELEC)=413.339 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2454.498 E(kin)=7396.769 temperature=495.702 | | Etotal =-9851.267 grad(E)=35.117 E(BOND)=2316.019 E(ANGL)=2086.617 | | E(DIHE)=1489.207 E(IMPR)=182.167 E(VDW )=579.357 E(ELEC)=-16570.015 | | E(HARM)=0.000 E(CDIH)=14.534 E(NCS )=0.000 E(NOE )=50.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2486.671 E(kin)=7458.008 temperature=499.806 | | Etotal =-9944.679 grad(E)=34.524 E(BOND)=2258.914 E(ANGL)=2040.849 | | E(DIHE)=1489.937 E(IMPR)=169.619 E(VDW )=556.407 E(ELEC)=-16517.110 | | E(HARM)=0.000 E(CDIH)=17.562 E(NCS )=0.000 E(NOE )=39.143 | | 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)=13.365 E(kin)=36.603 temperature=2.453 | | Etotal =39.119 grad(E)=0.248 E(BOND)=39.037 E(ANGL)=36.093 | | E(DIHE)=8.784 E(IMPR)=6.171 E(VDW )=48.601 E(ELEC)=46.811 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=4.720 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2059.748 E(kin)=7471.586 temperature=500.716 | | Etotal =-9531.334 grad(E)=34.895 E(BOND)=2298.157 E(ANGL)=2075.307 | | E(DIHE)=1552.664 E(IMPR)=174.376 E(VDW )=653.159 E(ELEC)=-16340.406 | | E(HARM)=0.000 E(CDIH)=16.974 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=590.264 E(kin)=51.469 temperature=3.449 | | Etotal =578.295 grad(E)=0.631 E(BOND)=85.071 E(ANGL)=50.521 | | E(DIHE)=84.992 E(IMPR)=13.733 E(VDW )=101.057 E(ELEC)=407.189 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2556.033 E(kin)=7372.455 temperature=494.072 | | Etotal =-9928.488 grad(E)=34.968 E(BOND)=2279.361 E(ANGL)=2089.977 | | E(DIHE)=1487.101 E(IMPR)=179.401 E(VDW )=464.293 E(ELEC)=-16500.242 | | E(HARM)=0.000 E(CDIH)=21.855 E(NCS )=0.000 E(NOE )=49.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2514.729 E(kin)=7472.575 temperature=500.782 | | Etotal =-9987.304 grad(E)=34.452 E(BOND)=2260.515 E(ANGL)=2054.124 | | E(DIHE)=1491.236 E(IMPR)=180.992 E(VDW )=502.414 E(ELEC)=-16539.794 | | E(HARM)=0.000 E(CDIH)=19.202 E(NCS )=0.000 E(NOE )=44.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.585 E(kin)=37.938 temperature=2.542 | | Etotal =61.062 grad(E)=0.305 E(BOND)=46.220 E(ANGL)=30.884 | | E(DIHE)=8.963 E(IMPR)=2.613 E(VDW )=54.756 E(ELEC)=38.061 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2075.998 E(kin)=7471.621 temperature=500.718 | | Etotal =-9547.619 grad(E)=34.879 E(BOND)=2296.813 E(ANGL)=2074.551 | | E(DIHE)=1550.470 E(IMPR)=174.612 E(VDW )=647.775 E(ELEC)=-16347.527 | | E(HARM)=0.000 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=38.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=585.827 E(kin)=51.048 temperature=3.421 | | Etotal =574.260 grad(E)=0.627 E(BOND)=84.284 E(ANGL)=50.107 | | E(DIHE)=84.252 E(IMPR)=13.550 E(VDW )=103.622 E(ELEC)=401.625 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2501.729 E(kin)=7451.093 temperature=499.342 | | Etotal =-9952.822 grad(E)=34.614 E(BOND)=2286.920 E(ANGL)=2038.578 | | E(DIHE)=1480.701 E(IMPR)=171.474 E(VDW )=480.229 E(ELEC)=-16456.013 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=31.861 | | 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)=-2519.543 E(kin)=7455.536 temperature=499.640 | | Etotal =-9975.079 grad(E)=34.497 E(BOND)=2262.970 E(ANGL)=2049.939 | | E(DIHE)=1492.696 E(IMPR)=176.222 E(VDW )=468.107 E(ELEC)=-16484.484 | | E(HARM)=0.000 E(CDIH)=18.743 E(NCS )=0.000 E(NOE )=40.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.146 E(kin)=46.864 temperature=3.141 | | Etotal =49.223 grad(E)=0.202 E(BOND)=42.769 E(ANGL)=40.924 | | E(DIHE)=10.296 E(IMPR)=8.651 E(VDW )=17.479 E(ELEC)=44.287 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2091.292 E(kin)=7471.066 temperature=500.681 | | Etotal =-9562.359 grad(E)=34.866 E(BOND)=2295.646 E(ANGL)=2073.702 | | E(DIHE)=1548.478 E(IMPR)=174.667 E(VDW )=641.580 E(ELEC)=-16352.249 | | E(HARM)=0.000 E(CDIH)=17.112 E(NCS )=0.000 E(NOE )=38.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=581.324 E(kin)=50.994 temperature=3.417 | | Etotal =569.711 grad(E)=0.621 E(BOND)=83.427 E(ANGL)=50.021 | | E(DIHE)=83.477 E(IMPR)=13.414 E(VDW )=107.016 E(ELEC)=395.515 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2486.511 E(kin)=7510.019 temperature=503.291 | | Etotal =-9996.529 grad(E)=33.718 E(BOND)=2209.308 E(ANGL)=2003.020 | | E(DIHE)=1500.719 E(IMPR)=168.766 E(VDW )=500.165 E(ELEC)=-16427.671 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=41.179 | | 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)=-2453.486 E(kin)=7458.188 temperature=499.818 | | Etotal =-9911.674 grad(E)=34.535 E(BOND)=2265.965 E(ANGL)=2037.535 | | E(DIHE)=1483.729 E(IMPR)=164.036 E(VDW )=486.124 E(ELEC)=-16408.213 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.400 E(kin)=43.583 temperature=2.921 | | Etotal =52.081 grad(E)=0.335 E(BOND)=47.007 E(ANGL)=29.206 | | E(DIHE)=7.127 E(IMPR)=3.671 E(VDW )=20.828 E(ELEC)=36.698 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=2.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2103.366 E(kin)=7470.637 temperature=500.652 | | Etotal =-9574.003 grad(E)=34.855 E(BOND)=2294.656 E(ANGL)=2072.496 | | E(DIHE)=1546.320 E(IMPR)=174.313 E(VDW )=636.398 E(ELEC)=-16354.115 | | E(HARM)=0.000 E(CDIH)=17.095 E(NCS )=0.000 E(NOE )=38.833 | | 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 1500 steps ----------------------- | E(kin)+E(total)=575.274 E(kin)=50.817 temperature=3.406 | | Etotal =563.714 grad(E)=0.617 E(BOND)=82.644 E(ANGL)=49.893 | | E(DIHE)=82.903 E(IMPR)=13.343 E(VDW )=108.922 E(ELEC)=389.055 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=6.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2575.748 E(kin)=7455.649 temperature=499.648 | | Etotal =-10031.398 grad(E)=34.705 E(BOND)=2239.584 E(ANGL)=2058.039 | | E(DIHE)=1493.537 E(IMPR)=160.421 E(VDW )=573.589 E(ELEC)=-16600.581 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=31.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.589 E(kin)=7473.198 temperature=500.824 | | Etotal =-9982.787 grad(E)=34.510 E(BOND)=2265.902 E(ANGL)=2049.336 | | E(DIHE)=1491.713 E(IMPR)=159.791 E(VDW )=560.426 E(ELEC)=-16564.063 | | E(HARM)=0.000 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=39.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.346 E(kin)=33.442 temperature=2.241 | | Etotal =53.753 grad(E)=0.263 E(BOND)=46.895 E(ANGL)=26.050 | | E(DIHE)=8.432 E(IMPR)=3.395 E(VDW )=40.031 E(ELEC)=68.367 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=6.138 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2116.470 E(kin)=7470.720 temperature=500.658 | | Etotal =-9587.189 grad(E)=34.844 E(BOND)=2293.729 E(ANGL)=2071.749 | | E(DIHE)=1544.558 E(IMPR)=173.845 E(VDW )=633.947 E(ELEC)=-16360.887 | | E(HARM)=0.000 E(CDIH)=17.001 E(NCS )=0.000 E(NOE )=38.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=570.490 E(kin)=50.352 temperature=3.374 | | Etotal =559.315 grad(E)=0.612 E(BOND)=81.893 E(ANGL)=49.473 | | E(DIHE)=82.138 E(IMPR)=13.388 E(VDW )=108.227 E(ELEC)=384.718 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=6.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2650.083 E(kin)=7442.310 temperature=498.754 | | Etotal =-10092.393 grad(E)=34.317 E(BOND)=2216.286 E(ANGL)=1977.721 | | E(DIHE)=1480.595 E(IMPR)=160.576 E(VDW )=520.935 E(ELEC)=-16494.985 | | E(HARM)=0.000 E(CDIH)=12.572 E(NCS )=0.000 E(NOE )=33.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.188 E(kin)=7469.312 temperature=500.563 | | Etotal =-10102.500 grad(E)=34.333 E(BOND)=2244.069 E(ANGL)=2012.786 | | E(DIHE)=1491.858 E(IMPR)=162.524 E(VDW )=541.101 E(ELEC)=-16606.357 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=35.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.048 E(kin)=48.458 temperature=3.247 | | Etotal =45.350 grad(E)=0.261 E(BOND)=46.703 E(ANGL)=34.720 | | E(DIHE)=10.788 E(IMPR)=4.756 E(VDW )=21.004 E(ELEC)=47.438 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2132.617 E(kin)=7470.676 temperature=500.655 | | Etotal =-9603.293 grad(E)=34.828 E(BOND)=2292.177 E(ANGL)=2069.907 | | E(DIHE)=1542.911 E(IMPR)=173.491 E(VDW )=631.046 E(ELEC)=-16368.558 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=38.764 | | 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 1600 steps ----------------------- | E(kin)+E(total)=568.669 E(kin)=50.295 temperature=3.371 | | Etotal =557.817 grad(E)=0.610 E(BOND)=81.485 E(ANGL)=50.140 | | E(DIHE)=81.385 E(IMPR)=13.350 E(VDW )=107.805 E(ELEC)=381.152 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2702.654 E(kin)=7537.591 temperature=505.139 | | Etotal =-10240.244 grad(E)=33.893 E(BOND)=2183.581 E(ANGL)=1988.571 | | E(DIHE)=1446.902 E(IMPR)=151.711 E(VDW )=459.743 E(ELEC)=-16519.623 | | E(HARM)=0.000 E(CDIH)=12.107 E(NCS )=0.000 E(NOE )=36.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2617.659 E(kin)=7468.762 temperature=500.526 | | Etotal =-10086.421 grad(E)=34.408 E(BOND)=2249.223 E(ANGL)=2023.710 | | E(DIHE)=1457.091 E(IMPR)=158.125 E(VDW )=490.635 E(ELEC)=-16521.721 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=40.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.166 E(kin)=40.020 temperature=2.682 | | Etotal =59.091 grad(E)=0.270 E(BOND)=36.921 E(ANGL)=20.622 | | E(DIHE)=12.461 E(IMPR)=4.577 E(VDW )=57.650 E(ELEC)=45.928 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=4.768 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2147.315 E(kin)=7470.618 temperature=500.651 | | Etotal =-9617.933 grad(E)=34.815 E(BOND)=2290.875 E(ANGL)=2068.507 | | E(DIHE)=1540.311 E(IMPR)=173.025 E(VDW )=626.791 E(ELEC)=-16373.200 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=38.814 | | 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 1650 steps ----------------------- | E(kin)+E(total)=566.155 E(kin)=50.015 temperature=3.352 | | Etotal =555.604 grad(E)=0.607 E(BOND)=80.833 E(ANGL)=50.134 | | E(DIHE)=81.510 E(IMPR)=13.431 E(VDW )=109.315 E(ELEC)=376.335 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2744.069 E(kin)=7427.799 temperature=497.781 | | Etotal =-10171.868 grad(E)=34.412 E(BOND)=2183.875 E(ANGL)=2041.389 | | E(DIHE)=1489.764 E(IMPR)=147.152 E(VDW )=444.263 E(ELEC)=-16523.404 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=32.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.278 E(kin)=7463.987 temperature=500.206 | | Etotal =-10175.264 grad(E)=34.389 E(BOND)=2240.794 E(ANGL)=2021.021 | | E(DIHE)=1468.237 E(IMPR)=152.416 E(VDW )=456.259 E(ELEC)=-16564.772 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=38.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.051 E(kin)=38.893 temperature=2.606 | | Etotal =45.337 grad(E)=0.238 E(BOND)=41.506 E(ANGL)=31.596 | | E(DIHE)=11.182 E(IMPR)=7.680 E(VDW )=44.464 E(ELEC)=51.508 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2163.902 E(kin)=7470.423 temperature=500.638 | | Etotal =-9634.325 grad(E)=34.802 E(BOND)=2289.402 E(ANGL)=2067.110 | | E(DIHE)=1538.191 E(IMPR)=172.419 E(VDW )=621.775 E(ELEC)=-16378.834 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=38.800 | | 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 1700 steps ----------------------- | E(kin)+E(total)=565.865 E(kin)=49.736 temperature=3.333 | | Etotal =555.467 grad(E)=0.604 E(BOND)=80.400 E(ANGL)=50.332 | | E(DIHE)=81.243 E(IMPR)=13.746 E(VDW )=111.743 E(ELEC)=372.274 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2650.107 E(kin)=7385.367 temperature=494.937 | | Etotal =-10035.474 grad(E)=34.576 E(BOND)=2215.793 E(ANGL)=2132.154 | | E(DIHE)=1452.802 E(IMPR)=166.947 E(VDW )=471.563 E(ELEC)=-16544.453 | | E(HARM)=0.000 E(CDIH)=23.682 E(NCS )=0.000 E(NOE )=46.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.357 E(kin)=7448.724 temperature=499.183 | | Etotal =-10149.082 grad(E)=34.426 E(BOND)=2248.092 E(ANGL)=2018.467 | | E(DIHE)=1485.054 E(IMPR)=162.483 E(VDW )=520.326 E(ELEC)=-16631.772 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=32.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.275 E(kin)=43.215 temperature=2.896 | | Etotal =54.625 grad(E)=0.305 E(BOND)=38.723 E(ANGL)=42.086 | | E(DIHE)=13.165 E(IMPR)=5.579 E(VDW )=54.824 E(ELEC)=46.817 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2179.230 E(kin)=7469.803 temperature=500.596 | | Etotal =-9649.032 grad(E)=34.792 E(BOND)=2288.222 E(ANGL)=2065.720 | | E(DIHE)=1536.673 E(IMPR)=172.135 E(VDW )=618.877 E(ELEC)=-16386.061 | | E(HARM)=0.000 E(CDIH)=16.775 E(NCS )=0.000 E(NOE )=38.626 | | 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 1750 steps ----------------------- | E(kin)+E(total)=564.863 E(kin)=49.694 temperature=3.330 | | Etotal =554.227 grad(E)=0.601 E(BOND)=79.810 E(ANGL)=50.766 | | E(DIHE)=80.593 E(IMPR)=13.682 E(VDW )=111.809 E(ELEC)=369.414 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2581.003 E(kin)=7434.726 temperature=498.245 | | Etotal =-10015.729 grad(E)=34.818 E(BOND)=2250.408 E(ANGL)=2063.083 | | E(DIHE)=1445.560 E(IMPR)=160.220 E(VDW )=439.048 E(ELEC)=-16429.608 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=35.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.685 E(kin)=7454.693 temperature=499.583 | | Etotal =-10066.378 grad(E)=34.521 E(BOND)=2260.155 E(ANGL)=2028.038 | | E(DIHE)=1454.214 E(IMPR)=170.393 E(VDW )=429.764 E(ELEC)=-16469.864 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=45.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.178 E(kin)=38.513 temperature=2.581 | | Etotal =46.647 grad(E)=0.322 E(BOND)=45.494 E(ANGL)=37.594 | | E(DIHE)=4.793 E(IMPR)=5.298 E(VDW )=28.557 E(ELEC)=45.203 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=11.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2191.242 E(kin)=7469.383 temperature=500.568 | | Etotal =-9660.625 grad(E)=34.784 E(BOND)=2287.442 E(ANGL)=2064.674 | | E(DIHE)=1534.382 E(IMPR)=172.087 E(VDW )=613.624 E(ELEC)=-16388.389 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=38.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=561.495 E(kin)=49.480 temperature=3.316 | | Etotal =550.817 grad(E)=0.596 E(BOND)=79.193 E(ANGL)=50.825 | | E(DIHE)=80.617 E(IMPR)=13.522 E(VDW )=114.641 E(ELEC)=364.585 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=7.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2558.014 E(kin)=7470.265 temperature=500.627 | | Etotal =-10028.279 grad(E)=34.473 E(BOND)=2280.924 E(ANGL)=2066.608 | | E(DIHE)=1440.372 E(IMPR)=170.018 E(VDW )=541.420 E(ELEC)=-16574.917 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=35.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2545.404 E(kin)=7457.923 temperature=499.800 | | Etotal =-10003.327 grad(E)=34.612 E(BOND)=2274.365 E(ANGL)=2022.809 | | E(DIHE)=1447.844 E(IMPR)=163.451 E(VDW )=446.947 E(ELEC)=-16414.315 | | E(HARM)=0.000 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=38.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.284 E(kin)=42.232 temperature=2.830 | | Etotal =48.111 grad(E)=0.333 E(BOND)=51.880 E(ANGL)=33.634 | | E(DIHE)=9.111 E(IMPR)=7.908 E(VDW )=52.948 E(ELEC)=71.311 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=3.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2200.814 E(kin)=7469.073 temperature=500.547 | | Etotal =-9669.888 grad(E)=34.779 E(BOND)=2287.089 E(ANGL)=2063.542 | | E(DIHE)=1532.043 E(IMPR)=171.853 E(VDW )=609.119 E(ELEC)=-16389.089 | | E(HARM)=0.000 E(CDIH)=16.758 E(NCS )=0.000 E(NOE )=38.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=556.843 E(kin)=49.333 temperature=3.306 | | Etotal =546.215 grad(E)=0.591 E(BOND)=78.608 E(ANGL)=50.892 | | E(DIHE)=80.763 E(IMPR)=13.474 E(VDW )=116.592 E(ELEC)=359.841 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=7.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2604.024 E(kin)=7445.486 temperature=498.966 | | Etotal =-10049.511 grad(E)=34.440 E(BOND)=2297.590 E(ANGL)=2014.535 | | E(DIHE)=1461.903 E(IMPR)=168.760 E(VDW )=517.153 E(ELEC)=-16578.520 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=47.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.186 E(kin)=7465.975 temperature=500.340 | | Etotal =-10066.161 grad(E)=34.536 E(BOND)=2265.590 E(ANGL)=2045.528 | | E(DIHE)=1462.095 E(IMPR)=172.083 E(VDW )=486.190 E(ELEC)=-16555.061 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=41.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.821 E(kin)=32.600 temperature=2.185 | | Etotal =38.606 grad(E)=0.292 E(BOND)=51.669 E(ANGL)=32.044 | | E(DIHE)=11.324 E(IMPR)=4.548 E(VDW )=56.645 E(ELEC)=38.379 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2211.324 E(kin)=7468.992 temperature=500.542 | | Etotal =-9680.316 grad(E)=34.773 E(BOND)=2286.523 E(ANGL)=2063.068 | | E(DIHE)=1530.203 E(IMPR)=171.859 E(VDW )=605.884 E(ELEC)=-16393.457 | | E(HARM)=0.000 E(CDIH)=16.735 E(NCS )=0.000 E(NOE )=38.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=553.189 E(kin)=48.968 temperature=3.282 | | Etotal =542.736 grad(E)=0.587 E(BOND)=78.094 E(ANGL)=50.569 | | E(DIHE)=80.497 E(IMPR)=13.316 E(VDW )=117.079 E(ELEC)=356.121 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2488.932 E(kin)=7403.790 temperature=496.172 | | Etotal =-9892.722 grad(E)=34.428 E(BOND)=2337.204 E(ANGL)=1989.926 | | E(DIHE)=1455.772 E(IMPR)=187.372 E(VDW )=529.028 E(ELEC)=-16448.561 | | E(HARM)=0.000 E(CDIH)=11.493 E(NCS )=0.000 E(NOE )=45.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2525.792 E(kin)=7445.412 temperature=498.961 | | Etotal =-9971.203 grad(E)=34.612 E(BOND)=2273.246 E(ANGL)=2031.956 | | E(DIHE)=1471.755 E(IMPR)=175.371 E(VDW )=549.108 E(ELEC)=-16525.140 | | E(HARM)=0.000 E(CDIH)=13.890 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.864 E(kin)=48.887 temperature=3.276 | | Etotal =54.395 grad(E)=0.354 E(BOND)=53.226 E(ANGL)=31.286 | | E(DIHE)=7.603 E(IMPR)=4.695 E(VDW )=48.579 E(ELEC)=85.692 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2219.387 E(kin)=7468.387 temperature=500.501 | | Etotal =-9687.774 grad(E)=34.769 E(BOND)=2286.183 E(ANGL)=2062.270 | | E(DIHE)=1528.704 E(IMPR)=171.949 E(VDW )=604.428 E(ELEC)=-16396.834 | | E(HARM)=0.000 E(CDIH)=16.662 E(NCS )=0.000 E(NOE )=38.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=548.333 E(kin)=49.108 temperature=3.291 | | Etotal =537.773 grad(E)=0.583 E(BOND)=77.585 E(ANGL)=50.407 | | E(DIHE)=80.002 E(IMPR)=13.178 E(VDW )=116.177 E(ELEC)=352.409 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2603.000 E(kin)=7479.720 temperature=501.261 | | Etotal =-10082.720 grad(E)=34.442 E(BOND)=2273.488 E(ANGL)=2007.102 | | E(DIHE)=1469.927 E(IMPR)=176.900 E(VDW )=535.870 E(ELEC)=-16588.639 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=32.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.526 E(kin)=7477.302 temperature=501.099 | | Etotal =-10037.828 grad(E)=34.560 E(BOND)=2263.358 E(ANGL)=2051.652 | | E(DIHE)=1469.002 E(IMPR)=177.875 E(VDW )=504.969 E(ELEC)=-16553.184 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=35.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.367 E(kin)=63.614 temperature=4.263 | | Etotal =102.771 grad(E)=0.339 E(BOND)=51.956 E(ANGL)=35.255 | | E(DIHE)=6.824 E(IMPR)=9.165 E(VDW )=23.500 E(ELEC)=71.884 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=7.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2227.916 E(kin)=7468.610 temperature=500.516 | | Etotal =-9696.526 grad(E)=34.764 E(BOND)=2285.612 E(ANGL)=2062.005 | | E(DIHE)=1527.211 E(IMPR)=172.098 E(VDW )=601.942 E(ELEC)=-16400.742 | | E(HARM)=0.000 E(CDIH)=16.561 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=544.236 E(kin)=49.542 temperature=3.320 | | Etotal =534.060 grad(E)=0.579 E(BOND)=77.130 E(ANGL)=50.112 | | E(DIHE)=79.551 E(IMPR)=13.125 E(VDW )=115.822 E(ELEC)=349.016 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=7.100 | | 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] : 0.93887 -26.32536 -0.25124 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: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5006 SELRPN: 0 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.02212 0.01348 -0.00839 ang. mom. [amu A/ps] : 158297.98779 -4064.41885 -87914.04938 kin. ener. [Kcal/mol] : 0.22181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 601382 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)=-1471.225 E(kin)=7545.200 temperature=505.649 | | Etotal =-9016.424 grad(E)=34.035 E(BOND)=2235.505 E(ANGL)=2060.669 | | E(DIHE)=2449.879 E(IMPR)=247.661 E(VDW )=535.870 E(ELEC)=-16588.639 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=32.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1758.094 E(kin)=7474.786 temperature=500.930 | | Etotal =-9232.880 grad(E)=34.337 E(BOND)=2317.755 E(ANGL)=1997.574 | | E(DIHE)=2282.267 E(IMPR)=214.465 E(VDW )=513.692 E(ELEC)=-16619.797 | | E(HARM)=0.000 E(CDIH)=18.152 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1579.575 E(kin)=7496.124 temperature=502.360 | | Etotal =-9075.699 grad(E)=34.852 E(BOND)=2280.046 E(ANGL)=2075.307 | | E(DIHE)=2344.824 E(IMPR)=220.910 E(VDW )=531.838 E(ELEC)=-16582.893 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=38.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.278 E(kin)=56.808 temperature=3.807 | | Etotal =109.804 grad(E)=0.398 E(BOND)=61.473 E(ANGL)=46.660 | | E(DIHE)=43.017 E(IMPR)=7.170 E(VDW )=12.127 E(ELEC)=39.443 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1594.854 E(kin)=7411.262 temperature=496.673 | | Etotal =-9006.116 grad(E)=35.016 E(BOND)=2261.642 E(ANGL)=2119.285 | | E(DIHE)=2335.757 E(IMPR)=211.903 E(VDW )=443.615 E(ELEC)=-16433.331 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=43.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.977 E(kin)=7440.077 temperature=498.604 | | Etotal =-9155.053 grad(E)=34.652 E(BOND)=2255.324 E(ANGL)=2059.228 | | E(DIHE)=2304.061 E(IMPR)=215.022 E(VDW )=469.889 E(ELEC)=-16512.582 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=40.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.625 E(kin)=55.141 temperature=3.695 | | Etotal =88.644 grad(E)=0.436 E(BOND)=57.193 E(ANGL)=35.682 | | E(DIHE)=18.336 E(IMPR)=6.761 E(VDW )=23.037 E(ELEC)=56.130 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=3.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1647.276 E(kin)=7468.101 temperature=500.482 | | Etotal =-9115.376 grad(E)=34.752 E(BOND)=2267.685 E(ANGL)=2067.267 | | E(DIHE)=2324.442 E(IMPR)=217.966 E(VDW )=500.864 E(ELEC)=-16547.737 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=39.520 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.547 E(kin)=62.603 temperature=4.195 | | Etotal =107.385 grad(E)=0.429 E(BOND)=60.644 E(ANGL)=42.306 | | E(DIHE)=38.842 E(IMPR)=7.565 E(VDW )=36.032 E(ELEC)=59.909 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=7.664 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1688.293 E(kin)=7427.093 temperature=497.734 | | Etotal =-9115.386 grad(E)=34.470 E(BOND)=2209.175 E(ANGL)=2050.913 | | E(DIHE)=2317.236 E(IMPR)=209.396 E(VDW )=521.017 E(ELEC)=-16474.436 | | E(HARM)=0.000 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=41.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1632.478 E(kin)=7472.621 temperature=500.785 | | Etotal =-9105.099 grad(E)=34.773 E(BOND)=2265.363 E(ANGL)=2037.986 | | E(DIHE)=2331.711 E(IMPR)=204.965 E(VDW )=510.291 E(ELEC)=-16508.228 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=39.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.816 E(kin)=49.258 temperature=3.301 | | Etotal =72.569 grad(E)=0.272 E(BOND)=59.968 E(ANGL)=25.786 | | E(DIHE)=9.830 E(IMPR)=6.399 E(VDW )=22.810 E(ELEC)=60.864 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=2.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1642.343 E(kin)=7469.608 temperature=500.583 | | Etotal =-9111.951 grad(E)=34.759 E(BOND)=2266.911 E(ANGL)=2057.507 | | E(DIHE)=2326.865 E(IMPR)=213.633 E(VDW )=504.006 E(ELEC)=-16534.568 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=39.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.391 E(kin)=58.533 temperature=3.923 | | Etotal =97.296 grad(E)=0.384 E(BOND)=60.429 E(ANGL)=40.067 | | E(DIHE)=32.400 E(IMPR)=9.453 E(VDW )=32.538 E(ELEC)=63.043 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=6.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1458.771 E(kin)=7550.694 temperature=506.017 | | Etotal =-9009.465 grad(E)=34.691 E(BOND)=2186.117 E(ANGL)=2101.487 | | E(DIHE)=2293.839 E(IMPR)=207.075 E(VDW )=479.758 E(ELEC)=-16338.555 | | E(HARM)=0.000 E(CDIH)=18.647 E(NCS )=0.000 E(NOE )=42.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.475 E(kin)=7435.929 temperature=498.326 | | Etotal =-8976.404 grad(E)=34.906 E(BOND)=2268.795 E(ANGL)=2075.869 | | E(DIHE)=2295.039 E(IMPR)=199.423 E(VDW )=465.038 E(ELEC)=-16337.721 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=42.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.547 E(kin)=41.532 temperature=2.783 | | Etotal =76.007 grad(E)=0.239 E(BOND)=55.463 E(ANGL)=40.941 | | E(DIHE)=7.162 E(IMPR)=6.882 E(VDW )=38.534 E(ELEC)=88.054 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=6.029 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1616.876 E(kin)=7461.188 temperature=500.019 | | Etotal =-9078.064 grad(E)=34.796 E(BOND)=2267.382 E(ANGL)=2062.097 | | E(DIHE)=2318.908 E(IMPR)=210.080 E(VDW )=494.264 E(ELEC)=-16485.356 | | E(HARM)=0.000 E(CDIH)=14.240 E(NCS )=0.000 E(NOE )=40.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.000 E(kin)=56.687 temperature=3.799 | | Etotal =109.495 grad(E)=0.359 E(BOND)=59.233 E(ANGL)=41.065 | | E(DIHE)=31.465 E(IMPR)=10.804 E(VDW )=38.079 E(ELEC)=110.384 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.06015 -0.04333 -0.00917 ang. mom. [amu A/ps] : 136522.38065 -83189.75918 75814.65192 kin. ener. [Kcal/mol] : 1.66880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-1870.531 E(kin)=7036.696 temperature=471.571 | | Etotal =-8907.226 grad(E)=34.292 E(BOND)=2150.286 E(ANGL)=2156.727 | | E(DIHE)=2293.839 E(IMPR)=289.905 E(VDW )=479.758 E(ELEC)=-16338.555 | | E(HARM)=0.000 E(CDIH)=18.647 E(NCS )=0.000 E(NOE )=42.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2165.974 E(kin)=7073.902 temperature=474.064 | | Etotal =-9239.876 grad(E)=34.702 E(BOND)=2210.248 E(ANGL)=2022.669 | | E(DIHE)=2301.858 E(IMPR)=245.541 E(VDW )=507.676 E(ELEC)=-16592.648 | | E(HARM)=0.000 E(CDIH)=18.004 E(NCS )=0.000 E(NOE )=46.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.751 E(kin)=7127.058 temperature=477.627 | | Etotal =-9149.809 grad(E)=34.333 E(BOND)=2239.434 E(ANGL)=2016.731 | | E(DIHE)=2296.291 E(IMPR)=249.239 E(VDW )=478.818 E(ELEC)=-16487.907 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=42.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.356 E(kin)=57.713 temperature=3.868 | | Etotal =138.471 grad(E)=0.360 E(BOND)=45.571 E(ANGL)=46.863 | | E(DIHE)=11.361 E(IMPR)=20.962 E(VDW )=44.381 E(ELEC)=124.230 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2206.356 E(kin)=7031.037 temperature=471.192 | | Etotal =-9237.394 grad(E)=35.001 E(BOND)=2236.105 E(ANGL)=2042.767 | | E(DIHE)=2280.079 E(IMPR)=238.293 E(VDW )=478.586 E(ELEC)=-16562.635 | | E(HARM)=0.000 E(CDIH)=17.755 E(NCS )=0.000 E(NOE )=31.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.576 E(kin)=7093.102 temperature=475.351 | | Etotal =-9308.678 grad(E)=34.111 E(BOND)=2228.798 E(ANGL)=1961.120 | | E(DIHE)=2291.054 E(IMPR)=235.873 E(VDW )=505.927 E(ELEC)=-16578.579 | | E(HARM)=0.000 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=34.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.436 E(kin)=56.550 temperature=3.790 | | Etotal =58.646 grad(E)=0.481 E(BOND)=40.490 E(ANGL)=45.095 | | E(DIHE)=10.464 E(IMPR)=5.390 E(VDW )=25.417 E(ELEC)=35.455 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2119.163 E(kin)=7110.080 temperature=476.489 | | Etotal =-9229.243 grad(E)=34.222 E(BOND)=2234.116 E(ANGL)=1988.925 | | E(DIHE)=2293.672 E(IMPR)=242.556 E(VDW )=492.373 E(ELEC)=-16533.243 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=38.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.653 E(kin)=59.603 temperature=3.994 | | Etotal =132.728 grad(E)=0.439 E(BOND)=43.432 E(ANGL)=53.740 | | E(DIHE)=11.231 E(IMPR)=16.700 E(VDW )=38.621 E(ELEC)=101.983 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2403.902 E(kin)=7115.816 temperature=476.873 | | Etotal =-9519.719 grad(E)=33.613 E(BOND)=2121.977 E(ANGL)=1941.820 | | E(DIHE)=2285.392 E(IMPR)=222.394 E(VDW )=449.579 E(ELEC)=-16582.563 | | E(HARM)=0.000 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=30.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.460 E(kin)=7111.469 temperature=476.582 | | Etotal =-9472.928 grad(E)=33.876 E(BOND)=2201.704 E(ANGL)=1941.466 | | E(DIHE)=2283.855 E(IMPR)=228.799 E(VDW )=447.092 E(ELEC)=-16623.897 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=34.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.557 E(kin)=52.634 temperature=3.527 | | Etotal =70.764 grad(E)=0.452 E(BOND)=50.600 E(ANGL)=39.937 | | E(DIHE)=6.860 E(IMPR)=6.714 E(VDW )=28.169 E(ELEC)=32.834 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=3.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2199.929 E(kin)=7110.543 temperature=476.520 | | Etotal =-9310.472 grad(E)=34.107 E(BOND)=2223.312 E(ANGL)=1973.106 | | E(DIHE)=2290.400 E(IMPR)=237.970 E(VDW )=477.279 E(ELEC)=-16563.461 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=37.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.403 E(kin)=57.378 temperature=3.845 | | Etotal =163.125 grad(E)=0.473 E(BOND)=48.420 E(ANGL)=54.383 | | E(DIHE)=11.009 E(IMPR)=15.589 E(VDW )=41.407 E(ELEC)=95.495 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=6.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2552.412 E(kin)=7118.426 temperature=477.048 | | Etotal =-9670.838 grad(E)=33.058 E(BOND)=2116.703 E(ANGL)=1954.132 | | E(DIHE)=2312.616 E(IMPR)=219.426 E(VDW )=494.261 E(ELEC)=-16817.405 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=38.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2493.156 E(kin)=7105.611 temperature=476.189 | | Etotal =-9598.767 grad(E)=33.676 E(BOND)=2175.710 E(ANGL)=1915.185 | | E(DIHE)=2308.433 E(IMPR)=220.457 E(VDW )=491.660 E(ELEC)=-16758.885 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=35.558 | | 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)=55.825 E(kin)=42.799 temperature=2.868 | | Etotal =64.873 grad(E)=0.331 E(BOND)=38.202 E(ANGL)=32.911 | | E(DIHE)=5.354 E(IMPR)=8.537 E(VDW )=21.816 E(ELEC)=74.412 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=5.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2273.235 E(kin)=7109.310 temperature=476.437 | | Etotal =-9382.546 grad(E)=33.999 E(BOND)=2211.412 E(ANGL)=1958.625 | | E(DIHE)=2294.908 E(IMPR)=233.592 E(VDW )=480.874 E(ELEC)=-16612.317 | | E(HARM)=0.000 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=36.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.162 E(kin)=54.145 temperature=3.629 | | Etotal =191.294 grad(E)=0.479 E(BOND)=50.478 E(ANGL)=55.838 | | E(DIHE)=12.611 E(IMPR)=16.062 E(VDW )=37.995 E(ELEC)=124.034 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.04950 -0.02998 0.10332 ang. mom. [amu A/ps] : 117279.23379 -58693.19398-176577.00193 kin. ener. [Kcal/mol] : 4.19473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-2810.510 E(kin)=6756.323 temperature=452.782 | | Etotal =-9566.832 grad(E)=32.716 E(BOND)=2082.087 E(ANGL)=2004.983 | | E(DIHE)=2312.616 E(IMPR)=307.197 E(VDW )=494.261 E(ELEC)=-16817.405 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=38.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3118.306 E(kin)=6765.792 temperature=453.416 | | Etotal =-9884.099 grad(E)=32.821 E(BOND)=2117.768 E(ANGL)=1821.421 | | E(DIHE)=2303.698 E(IMPR)=254.110 E(VDW )=513.471 E(ELEC)=-16947.083 | | E(HARM)=0.000 E(CDIH)=21.697 E(NCS )=0.000 E(NOE )=30.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3026.057 E(kin)=6753.770 temperature=452.610 | | Etotal =-9779.828 grad(E)=33.226 E(BOND)=2157.864 E(ANGL)=1880.600 | | E(DIHE)=2316.003 E(IMPR)=265.040 E(VDW )=475.522 E(ELEC)=-16927.881 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=38.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.592 E(kin)=56.309 temperature=3.774 | | Etotal =111.152 grad(E)=0.391 E(BOND)=36.042 E(ANGL)=45.085 | | E(DIHE)=8.579 E(IMPR)=18.096 E(VDW )=22.974 E(ELEC)=45.807 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3134.923 E(kin)=6786.030 temperature=454.772 | | Etotal =-9920.953 grad(E)=32.573 E(BOND)=2089.485 E(ANGL)=1874.257 | | E(DIHE)=2275.505 E(IMPR)=263.231 E(VDW )=516.154 E(ELEC)=-16987.836 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=40.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3098.703 E(kin)=6716.569 temperature=450.117 | | Etotal =-9815.272 grad(E)=33.215 E(BOND)=2164.057 E(ANGL)=1864.941 | | E(DIHE)=2293.694 E(IMPR)=258.111 E(VDW )=550.585 E(ELEC)=-16994.652 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.027 E(kin)=37.918 temperature=2.541 | | Etotal =46.520 grad(E)=0.282 E(BOND)=31.849 E(ANGL)=30.125 | | E(DIHE)=16.542 E(IMPR)=4.796 E(VDW )=24.410 E(ELEC)=43.191 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3062.380 E(kin)=6735.170 temperature=451.364 | | Etotal =-9797.550 grad(E)=33.220 E(BOND)=2160.960 E(ANGL)=1872.770 | | E(DIHE)=2304.848 E(IMPR)=261.575 E(VDW )=513.054 E(ELEC)=-16961.266 | | E(HARM)=0.000 E(CDIH)=13.763 E(NCS )=0.000 E(NOE )=36.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.911 E(kin)=51.480 temperature=3.450 | | Etotal =87.026 grad(E)=0.341 E(BOND)=34.151 E(ANGL)=39.133 | | E(DIHE)=17.264 E(IMPR)=13.684 E(VDW )=44.389 E(ELEC)=55.646 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3294.349 E(kin)=6714.948 temperature=450.009 | | Etotal =-10009.297 grad(E)=32.869 E(BOND)=2122.394 E(ANGL)=1830.116 | | E(DIHE)=2287.233 E(IMPR)=253.794 E(VDW )=600.408 E(ELEC)=-17158.106 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=34.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3205.815 E(kin)=6733.664 temperature=451.263 | | Etotal =-9939.479 grad(E)=33.151 E(BOND)=2144.359 E(ANGL)=1857.014 | | E(DIHE)=2270.905 E(IMPR)=257.791 E(VDW )=521.748 E(ELEC)=-17045.154 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=39.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.202 E(kin)=34.941 temperature=2.342 | | Etotal =64.797 grad(E)=0.290 E(BOND)=33.555 E(ANGL)=32.045 | | E(DIHE)=9.251 E(IMPR)=3.998 E(VDW )=59.545 E(ELEC)=91.743 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3110.192 E(kin)=6734.668 temperature=451.330 | | Etotal =-9844.860 grad(E)=33.197 E(BOND)=2155.427 E(ANGL)=1867.518 | | E(DIHE)=2293.534 E(IMPR)=260.314 E(VDW )=515.952 E(ELEC)=-16989.229 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=37.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.926 E(kin)=46.629 temperature=3.125 | | Etotal =104.523 grad(E)=0.327 E(BOND)=34.844 E(ANGL)=37.662 | | E(DIHE)=21.983 E(IMPR)=11.547 E(VDW )=50.123 E(ELEC)=80.210 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3256.222 E(kin)=6725.567 temperature=450.720 | | Etotal =-9981.789 grad(E)=33.140 E(BOND)=2182.132 E(ANGL)=1834.001 | | E(DIHE)=2278.275 E(IMPR)=254.981 E(VDW )=605.132 E(ELEC)=-17211.085 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=61.547 | | 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)=-3269.774 E(kin)=6711.435 temperature=449.773 | | Etotal =-9981.209 grad(E)=33.109 E(BOND)=2141.793 E(ANGL)=1847.007 | | E(DIHE)=2291.796 E(IMPR)=266.442 E(VDW )=593.281 E(ELEC)=-17176.207 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=43.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.117 E(kin)=39.199 temperature=2.627 | | Etotal =41.743 grad(E)=0.329 E(BOND)=38.075 E(ANGL)=23.741 | | E(DIHE)=8.661 E(IMPR)=8.257 E(VDW )=10.012 E(ELEC)=23.635 | | E(HARM)=0.000 E(CDIH)=3.701 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3150.087 E(kin)=6728.860 temperature=450.941 | | Etotal =-9878.947 grad(E)=33.175 E(BOND)=2152.018 E(ANGL)=1862.390 | | E(DIHE)=2293.099 E(IMPR)=261.846 E(VDW )=535.284 E(ELEC)=-17035.973 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=39.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.482 E(kin)=46.001 temperature=3.083 | | Etotal =110.069 grad(E)=0.329 E(BOND)=36.164 E(ANGL)=35.827 | | E(DIHE)=19.539 E(IMPR)=11.140 E(VDW )=55.050 E(ELEC)=107.332 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=7.036 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.02158 -0.04936 -0.01896 ang. mom. [amu A/ps] : -12820.73593 -342.01443 9019.32980 kin. ener. [Kcal/mol] : 0.97573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-3413.478 E(kin)=6451.389 temperature=432.346 | | Etotal =-9864.867 grad(E)=32.837 E(BOND)=2147.325 E(ANGL)=1883.737 | | E(DIHE)=2278.275 E(IMPR)=356.973 E(VDW )=605.132 E(ELEC)=-17211.085 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=61.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3865.934 E(kin)=6338.073 temperature=424.752 | | Etotal =-10204.007 grad(E)=32.204 E(BOND)=2075.799 E(ANGL)=1751.848 | | E(DIHE)=2297.048 E(IMPR)=274.388 E(VDW )=604.207 E(ELEC)=-17259.268 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=41.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3733.903 E(kin)=6394.875 temperature=428.559 | | Etotal =-10128.778 grad(E)=32.449 E(BOND)=2105.225 E(ANGL)=1776.930 | | E(DIHE)=2284.256 E(IMPR)=309.670 E(VDW )=541.701 E(ELEC)=-17204.284 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=44.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.799 E(kin)=58.344 temperature=3.910 | | Etotal =126.642 grad(E)=0.289 E(BOND)=40.805 E(ANGL)=48.970 | | E(DIHE)=6.084 E(IMPR)=33.764 E(VDW )=35.600 E(ELEC)=40.009 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=7.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3953.265 E(kin)=6352.574 temperature=425.724 | | Etotal =-10305.839 grad(E)=32.098 E(BOND)=2099.876 E(ANGL)=1707.127 | | E(DIHE)=2279.339 E(IMPR)=301.546 E(VDW )=582.937 E(ELEC)=-17324.996 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=40.982 | | 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)=-3920.691 E(kin)=6353.144 temperature=425.762 | | Etotal =-10273.835 grad(E)=32.149 E(BOND)=2086.839 E(ANGL)=1743.502 | | E(DIHE)=2286.242 E(IMPR)=283.426 E(VDW )=620.005 E(ELEC)=-17342.251 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=36.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.739 E(kin)=41.490 temperature=2.781 | | Etotal =52.562 grad(E)=0.246 E(BOND)=33.716 E(ANGL)=30.071 | | E(DIHE)=9.474 E(IMPR)=12.287 E(VDW )=32.995 E(ELEC)=38.815 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=7.265 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3827.297 E(kin)=6374.009 temperature=427.160 | | Etotal =-10201.306 grad(E)=32.299 E(BOND)=2096.032 E(ANGL)=1760.216 | | E(DIHE)=2285.249 E(IMPR)=296.548 E(VDW )=580.853 E(ELEC)=-17273.267 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=40.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.079 E(kin)=54.755 temperature=3.669 | | Etotal =121.082 grad(E)=0.307 E(BOND)=38.541 E(ANGL)=43.938 | | E(DIHE)=8.023 E(IMPR)=28.595 E(VDW )=52.066 E(ELEC)=79.451 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=8.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4085.588 E(kin)=6416.932 temperature=430.037 | | Etotal =-10502.520 grad(E)=31.498 E(BOND)=2011.253 E(ANGL)=1715.265 | | E(DIHE)=2300.541 E(IMPR)=282.471 E(VDW )=598.333 E(ELEC)=-17455.764 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=37.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3998.008 E(kin)=6358.950 temperature=426.151 | | Etotal =-10356.958 grad(E)=32.074 E(BOND)=2082.143 E(ANGL)=1725.969 | | E(DIHE)=2280.957 E(IMPR)=279.463 E(VDW )=640.703 E(ELEC)=-17416.224 | | E(HARM)=0.000 E(CDIH)=11.388 E(NCS )=0.000 E(NOE )=38.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.574 E(kin)=42.315 temperature=2.836 | | Etotal =68.069 grad(E)=0.248 E(BOND)=36.487 E(ANGL)=27.049 | | E(DIHE)=9.827 E(IMPR)=12.022 E(VDW )=47.625 E(ELEC)=36.317 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3884.201 E(kin)=6368.989 temperature=426.824 | | Etotal =-10253.190 grad(E)=32.224 E(BOND)=2091.403 E(ANGL)=1748.800 | | E(DIHE)=2283.818 E(IMPR)=290.853 E(VDW )=600.803 E(ELEC)=-17320.920 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=39.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.481 E(kin)=51.439 temperature=3.447 | | Etotal =129.237 grad(E)=0.308 E(BOND)=38.431 E(ANGL)=42.327 | | E(DIHE)=8.899 E(IMPR)=25.655 E(VDW )=57.959 E(ELEC)=95.861 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=7.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4166.763 E(kin)=6397.258 temperature=428.718 | | Etotal =-10564.021 grad(E)=31.629 E(BOND)=2043.581 E(ANGL)=1735.016 | | E(DIHE)=2275.176 E(IMPR)=264.553 E(VDW )=672.085 E(ELEC)=-17598.875 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=38.934 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4172.241 E(kin)=6351.838 temperature=425.675 | | Etotal =-10524.079 grad(E)=31.833 E(BOND)=2066.823 E(ANGL)=1734.361 | | E(DIHE)=2286.062 E(IMPR)=271.293 E(VDW )=621.576 E(ELEC)=-17553.472 | | E(HARM)=0.000 E(CDIH)=9.904 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.989 E(kin)=40.744 temperature=2.730 | | Etotal =39.325 grad(E)=0.206 E(BOND)=36.623 E(ANGL)=26.332 | | E(DIHE)=5.972 E(IMPR)=10.389 E(VDW )=26.251 E(ELEC)=30.725 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=4.074 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3956.211 E(kin)=6364.702 temperature=426.537 | | Etotal =-10320.912 grad(E)=32.126 E(BOND)=2085.258 E(ANGL)=1745.190 | | E(DIHE)=2284.379 E(IMPR)=285.963 E(VDW )=605.996 E(ELEC)=-17379.058 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=39.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.574 E(kin)=49.544 temperature=3.320 | | Etotal =163.316 grad(E)=0.332 E(BOND)=39.450 E(ANGL)=39.447 | | E(DIHE)=8.322 E(IMPR)=24.338 E(VDW )=52.656 E(ELEC)=131.408 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=6.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00504 -0.00965 -0.02398 ang. mom. [amu A/ps] :-230580.12949 26653.06360 152001.52320 kin. ener. [Kcal/mol] : 0.20743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-4451.045 E(kin)=5992.706 temperature=401.607 | | Etotal =-10443.751 grad(E)=31.405 E(BOND)=2011.740 E(ANGL)=1781.305 | | E(DIHE)=2275.176 E(IMPR)=370.375 E(VDW )=672.085 E(ELEC)=-17598.875 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=38.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4835.339 E(kin)=5995.951 temperature=401.824 | | Etotal =-10831.289 grad(E)=30.939 E(BOND)=1967.182 E(ANGL)=1627.346 | | E(DIHE)=2282.551 E(IMPR)=269.938 E(VDW )=576.649 E(ELEC)=-17613.075 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=44.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4704.398 E(kin)=6016.673 temperature=403.213 | | Etotal =-10721.070 grad(E)=31.053 E(BOND)=1999.384 E(ANGL)=1648.266 | | E(DIHE)=2277.914 E(IMPR)=301.892 E(VDW )=608.475 E(ELEC)=-17608.152 | | E(HARM)=0.000 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=41.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.202 E(kin)=48.846 temperature=3.273 | | Etotal =109.588 grad(E)=0.297 E(BOND)=42.734 E(ANGL)=37.468 | | E(DIHE)=7.599 E(IMPR)=29.902 E(VDW )=39.647 E(ELEC)=24.381 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4899.253 E(kin)=5938.483 temperature=397.973 | | Etotal =-10837.736 grad(E)=31.394 E(BOND)=1988.166 E(ANGL)=1656.536 | | E(DIHE)=2276.007 E(IMPR)=278.638 E(VDW )=684.338 E(ELEC)=-17761.210 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=33.525 | | 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)=-4876.125 E(kin)=5976.615 temperature=400.529 | | Etotal =-10852.740 grad(E)=30.819 E(BOND)=1983.907 E(ANGL)=1606.725 | | E(DIHE)=2279.204 E(IMPR)=281.071 E(VDW )=619.528 E(ELEC)=-17674.283 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=39.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.911 E(kin)=37.163 temperature=2.490 | | Etotal =46.130 grad(E)=0.328 E(BOND)=43.094 E(ANGL)=31.535 | | E(DIHE)=6.475 E(IMPR)=16.351 E(VDW )=44.041 E(ELEC)=67.140 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4790.261 E(kin)=5996.644 temperature=401.871 | | Etotal =-10786.905 grad(E)=30.936 E(BOND)=1991.646 E(ANGL)=1627.495 | | E(DIHE)=2278.559 E(IMPR)=291.481 E(VDW )=614.002 E(ELEC)=-17641.217 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=40.095 | | 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)=125.292 E(kin)=47.798 temperature=3.203 | | Etotal =106.785 grad(E)=0.334 E(BOND)=43.606 E(ANGL)=40.380 | | E(DIHE)=7.088 E(IMPR)=26.251 E(VDW )=42.265 E(ELEC)=60.369 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4960.735 E(kin)=5970.073 temperature=400.090 | | Etotal =-10930.808 grad(E)=30.838 E(BOND)=1945.926 E(ANGL)=1634.919 | | E(DIHE)=2290.590 E(IMPR)=257.102 E(VDW )=740.491 E(ELEC)=-17857.397 | | E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=42.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4935.471 E(kin)=5976.115 temperature=400.495 | | Etotal =-10911.586 grad(E)=30.758 E(BOND)=1986.505 E(ANGL)=1618.153 | | E(DIHE)=2283.119 E(IMPR)=271.937 E(VDW )=664.794 E(ELEC)=-17781.875 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=34.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.004 E(kin)=41.621 temperature=2.789 | | Etotal =42.102 grad(E)=0.320 E(BOND)=29.416 E(ANGL)=30.518 | | E(DIHE)=8.290 E(IMPR)=11.537 E(VDW )=28.749 E(ELEC)=39.783 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4838.665 E(kin)=5989.801 temperature=401.412 | | Etotal =-10828.465 grad(E)=30.877 E(BOND)=1989.932 E(ANGL)=1624.381 | | E(DIHE)=2280.079 E(IMPR)=284.967 E(VDW )=630.933 E(ELEC)=-17688.103 | | E(HARM)=0.000 E(CDIH)=10.959 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.285 E(kin)=46.842 temperature=3.139 | | Etotal =107.923 grad(E)=0.340 E(BOND)=39.522 E(ANGL)=37.642 | | E(DIHE)=7.812 E(IMPR)=24.262 E(VDW )=45.163 E(ELEC)=85.754 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=6.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4981.295 E(kin)=5974.187 temperature=400.366 | | Etotal =-10955.481 grad(E)=30.960 E(BOND)=1976.298 E(ANGL)=1629.314 | | E(DIHE)=2275.099 E(IMPR)=277.443 E(VDW )=717.049 E(ELEC)=-17901.125 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=56.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4953.500 E(kin)=5971.699 temperature=400.199 | | Etotal =-10925.199 grad(E)=30.784 E(BOND)=1980.439 E(ANGL)=1613.263 | | E(DIHE)=2281.778 E(IMPR)=275.794 E(VDW )=702.177 E(ELEC)=-17832.290 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=41.735 | | 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)=17.133 E(kin)=32.690 temperature=2.191 | | Etotal =36.218 grad(E)=0.179 E(BOND)=34.035 E(ANGL)=32.806 | | E(DIHE)=8.688 E(IMPR)=9.913 E(VDW )=29.356 E(ELEC)=25.759 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4867.373 E(kin)=5985.275 temperature=401.109 | | Etotal =-10852.649 grad(E)=30.854 E(BOND)=1987.559 E(ANGL)=1621.602 | | E(DIHE)=2280.504 E(IMPR)=282.674 E(VDW )=648.744 E(ELEC)=-17724.150 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=39.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.090 E(kin)=44.432 temperature=2.978 | | Etotal =104.009 grad(E)=0.310 E(BOND)=38.444 E(ANGL)=36.809 | | E(DIHE)=8.073 E(IMPR)=21.951 E(VDW )=51.932 E(ELEC)=97.874 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=6.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.03626 0.08171 0.00800 ang. mom. [amu A/ps] : 86244.11200-123580.72830 262927.33551 kin. ener. [Kcal/mol] : 2.40974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-5242.326 E(kin)=5587.185 temperature=374.431 | | Etotal =-10829.511 grad(E)=30.802 E(BOND)=1944.871 E(ANGL)=1675.733 | | E(DIHE)=2275.099 E(IMPR)=388.421 E(VDW )=717.049 E(ELEC)=-17901.125 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=56.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5695.007 E(kin)=5623.654 temperature=376.875 | | Etotal =-11318.661 grad(E)=29.832 E(BOND)=1873.446 E(ANGL)=1580.686 | | E(DIHE)=2270.397 E(IMPR)=309.320 E(VDW )=678.017 E(ELEC)=-18084.744 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=39.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5511.558 E(kin)=5651.732 temperature=378.756 | | Etotal =-11163.290 grad(E)=30.240 E(BOND)=1901.466 E(ANGL)=1595.177 | | E(DIHE)=2271.902 E(IMPR)=312.559 E(VDW )=668.337 E(ELEC)=-17969.447 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=45.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.487 E(kin)=34.891 temperature=2.338 | | Etotal =128.059 grad(E)=0.233 E(BOND)=31.114 E(ANGL)=44.981 | | E(DIHE)=10.071 E(IMPR)=28.870 E(VDW )=16.519 E(ELEC)=40.308 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=9.123 | | 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 609338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5680.336 E(kin)=5554.241 temperature=372.223 | | Etotal =-11234.578 grad(E)=30.038 E(BOND)=1921.020 E(ANGL)=1595.291 | | E(DIHE)=2270.976 E(IMPR)=313.195 E(VDW )=724.779 E(ELEC)=-18113.644 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=44.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5724.889 E(kin)=5592.198 temperature=374.767 | | Etotal =-11317.088 grad(E)=29.928 E(BOND)=1887.794 E(ANGL)=1582.290 | | E(DIHE)=2276.170 E(IMPR)=294.518 E(VDW )=742.605 E(ELEC)=-18148.635 | | E(HARM)=0.000 E(CDIH)=11.910 E(NCS )=0.000 E(NOE )=36.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.513 E(kin)=40.495 temperature=2.714 | | Etotal =45.469 grad(E)=0.169 E(BOND)=29.546 E(ANGL)=30.389 | | E(DIHE)=10.608 E(IMPR)=11.064 E(VDW )=40.130 E(ELEC)=48.015 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=4.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5618.224 E(kin)=5621.965 temperature=376.761 | | Etotal =-11240.189 grad(E)=30.084 E(BOND)=1894.630 E(ANGL)=1588.734 | | E(DIHE)=2274.036 E(IMPR)=303.539 E(VDW )=705.471 E(ELEC)=-18059.041 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=40.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.557 E(kin)=48.111 temperature=3.224 | | Etotal =123.072 grad(E)=0.256 E(BOND)=31.101 E(ANGL)=38.922 | | E(DIHE)=10.561 E(IMPR)=23.650 E(VDW )=48.172 E(ELEC)=99.961 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=8.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5690.869 E(kin)=5598.771 temperature=375.207 | | Etotal =-11289.640 grad(E)=29.825 E(BOND)=1875.052 E(ANGL)=1613.852 | | E(DIHE)=2261.369 E(IMPR)=270.850 E(VDW )=649.743 E(ELEC)=-18015.612 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=44.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5724.960 E(kin)=5597.934 temperature=375.151 | | Etotal =-11322.894 grad(E)=29.883 E(BOND)=1875.503 E(ANGL)=1565.198 | | E(DIHE)=2279.284 E(IMPR)=285.364 E(VDW )=688.108 E(ELEC)=-18070.838 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=42.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.494 E(kin)=37.146 temperature=2.489 | | Etotal =46.957 grad(E)=0.117 E(BOND)=22.204 E(ANGL)=25.016 | | E(DIHE)=8.501 E(IMPR)=11.836 E(VDW )=16.768 E(ELEC)=29.132 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=2.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5653.803 E(kin)=5613.955 temperature=376.225 | | Etotal =-11267.757 grad(E)=30.017 E(BOND)=1888.254 E(ANGL)=1580.888 | | E(DIHE)=2275.785 E(IMPR)=297.480 E(VDW )=699.683 E(ELEC)=-18062.974 | | E(HARM)=0.000 E(CDIH)=11.746 E(NCS )=0.000 E(NOE )=41.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.091 E(kin)=46.167 temperature=3.094 | | Etotal =111.143 grad(E)=0.239 E(BOND)=29.841 E(ANGL)=36.628 | | E(DIHE)=10.226 E(IMPR)=22.203 E(VDW )=41.325 E(ELEC)=83.518 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5791.996 E(kin)=5651.912 temperature=378.768 | | Etotal =-11443.908 grad(E)=29.645 E(BOND)=1855.122 E(ANGL)=1510.383 | | E(DIHE)=2261.616 E(IMPR)=270.043 E(VDW )=722.605 E(ELEC)=-18119.874 | | E(HARM)=0.000 E(CDIH)=21.941 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5752.254 E(kin)=5609.760 temperature=375.943 | | Etotal =-11362.014 grad(E)=29.822 E(BOND)=1872.465 E(ANGL)=1548.532 | | E(DIHE)=2264.621 E(IMPR)=271.479 E(VDW )=701.732 E(ELEC)=-18073.647 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=41.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.742 E(kin)=28.669 temperature=1.921 | | Etotal =37.113 grad(E)=0.115 E(BOND)=28.804 E(ANGL)=31.299 | | E(DIHE)=4.688 E(IMPR)=7.172 E(VDW )=39.117 E(ELEC)=55.686 | | E(HARM)=0.000 E(CDIH)=3.032 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)=-5678.415 E(kin)=5612.906 temperature=376.154 | | Etotal =-11291.321 grad(E)=29.968 E(BOND)=1884.307 E(ANGL)=1572.799 | | E(DIHE)=2272.994 E(IMPR)=290.980 E(VDW )=700.195 E(ELEC)=-18065.642 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=41.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.912 E(kin)=42.513 temperature=2.849 | | Etotal =106.182 grad(E)=0.231 E(BOND)=30.365 E(ANGL)=38.045 | | E(DIHE)=10.358 E(IMPR)=22.569 E(VDW )=40.794 E(ELEC)=77.640 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00590 -0.03433 -0.00906 ang. mom. [amu A/ps] : -62359.69708 38377.20808 160208.73188 kin. ener. [Kcal/mol] : 0.38758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-6128.685 E(kin)=5195.290 temperature=348.167 | | Etotal =-11323.976 grad(E)=29.533 E(BOND)=1824.761 E(ANGL)=1552.659 | | E(DIHE)=2261.616 E(IMPR)=378.060 E(VDW )=722.605 E(ELEC)=-18119.874 | | E(HARM)=0.000 E(CDIH)=21.941 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6465.057 E(kin)=5236.686 temperature=350.942 | | Etotal =-11701.742 grad(E)=28.777 E(BOND)=1800.241 E(ANGL)=1452.463 | | E(DIHE)=2287.501 E(IMPR)=266.060 E(VDW )=692.492 E(ELEC)=-18248.459 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=38.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6344.016 E(kin)=5264.228 temperature=352.787 | | Etotal =-11608.245 grad(E)=29.040 E(BOND)=1804.490 E(ANGL)=1476.893 | | E(DIHE)=2265.712 E(IMPR)=288.471 E(VDW )=712.896 E(ELEC)=-18207.045 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=40.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.524 E(kin)=43.413 temperature=2.909 | | Etotal =92.106 grad(E)=0.213 E(BOND)=32.214 E(ANGL)=29.248 | | E(DIHE)=8.682 E(IMPR)=24.730 E(VDW )=22.927 E(ELEC)=39.623 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6599.260 E(kin)=5199.975 temperature=348.481 | | Etotal =-11799.235 grad(E)=28.808 E(BOND)=1774.046 E(ANGL)=1455.122 | | E(DIHE)=2264.803 E(IMPR)=293.430 E(VDW )=785.467 E(ELEC)=-18427.225 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=45.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6538.068 E(kin)=5238.657 temperature=351.074 | | Etotal =-11776.725 grad(E)=28.775 E(BOND)=1784.783 E(ANGL)=1442.056 | | E(DIHE)=2273.608 E(IMPR)=274.681 E(VDW )=755.363 E(ELEC)=-18361.331 | | E(HARM)=0.000 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=42.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.590 E(kin)=29.233 temperature=1.959 | | Etotal =58.848 grad(E)=0.164 E(BOND)=24.668 E(ANGL)=21.555 | | E(DIHE)=7.182 E(IMPR)=9.085 E(VDW )=21.391 E(ELEC)=54.965 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=3.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6441.042 E(kin)=5251.443 temperature=351.931 | | Etotal =-11692.485 grad(E)=28.907 E(BOND)=1794.636 E(ANGL)=1459.474 | | E(DIHE)=2269.660 E(IMPR)=281.576 E(VDW )=734.130 E(ELEC)=-18284.188 | | E(HARM)=0.000 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=41.541 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.383 E(kin)=39.154 temperature=2.624 | | Etotal =114.323 grad(E)=0.232 E(BOND)=30.335 E(ANGL)=31.039 | | E(DIHE)=8.892 E(IMPR)=19.865 E(VDW )=30.700 E(ELEC)=90.811 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6714.979 E(kin)=5201.864 temperature=348.608 | | Etotal =-11916.843 grad(E)=28.683 E(BOND)=1753.296 E(ANGL)=1439.861 | | E(DIHE)=2260.220 E(IMPR)=261.802 E(VDW )=815.859 E(ELEC)=-18510.838 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=49.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6689.752 E(kin)=5237.005 temperature=350.963 | | Etotal =-11926.757 grad(E)=28.583 E(BOND)=1771.759 E(ANGL)=1430.070 | | E(DIHE)=2270.191 E(IMPR)=261.347 E(VDW )=752.914 E(ELEC)=-18468.185 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=42.073 | | 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)=65.199 E(kin)=36.359 temperature=2.437 | | Etotal =64.392 grad(E)=0.156 E(BOND)=24.607 E(ANGL)=30.133 | | E(DIHE)=6.392 E(IMPR)=17.246 E(VDW )=26.393 E(ELEC)=44.864 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6523.945 E(kin)=5246.630 temperature=351.608 | | Etotal =-11770.575 grad(E)=28.799 E(BOND)=1787.011 E(ANGL)=1449.673 | | E(DIHE)=2269.837 E(IMPR)=274.833 E(VDW )=740.391 E(ELEC)=-18345.520 | | E(HARM)=0.000 E(CDIH)=11.481 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.243 E(kin)=38.846 temperature=2.603 | | Etotal =149.303 grad(E)=0.259 E(BOND)=30.522 E(ANGL)=33.721 | | E(DIHE)=8.148 E(IMPR)=21.287 E(VDW )=30.642 E(ELEC)=117.013 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=3.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6728.397 E(kin)=5256.135 temperature=352.245 | | Etotal =-11984.532 grad(E)=28.382 E(BOND)=1741.793 E(ANGL)=1400.521 | | E(DIHE)=2271.803 E(IMPR)=281.725 E(VDW )=842.513 E(ELEC)=-18573.220 | | E(HARM)=0.000 E(CDIH)=12.642 E(NCS )=0.000 E(NOE )=37.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6738.977 E(kin)=5224.841 temperature=350.148 | | Etotal =-11963.818 grad(E)=28.508 E(BOND)=1771.422 E(ANGL)=1425.248 | | E(DIHE)=2263.134 E(IMPR)=272.383 E(VDW )=872.094 E(ELEC)=-18619.828 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=41.146 | | 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)=22.301 E(kin)=31.397 temperature=2.104 | | Etotal =35.805 grad(E)=0.197 E(BOND)=29.328 E(ANGL)=20.010 | | E(DIHE)=5.093 E(IMPR)=12.653 E(VDW )=18.797 E(ELEC)=52.890 | | E(HARM)=0.000 E(CDIH)=2.373 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6577.703 E(kin)=5241.183 temperature=351.243 | | Etotal =-11818.886 grad(E)=28.727 E(BOND)=1783.113 E(ANGL)=1443.567 | | E(DIHE)=2268.161 E(IMPR)=274.220 E(VDW )=773.317 E(ELEC)=-18414.097 | | E(HARM)=0.000 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=41.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.927 E(kin)=38.304 temperature=2.567 | | Etotal =155.051 grad(E)=0.276 E(BOND)=30.973 E(ANGL)=32.631 | | E(DIHE)=8.044 E(IMPR)=19.519 E(VDW )=63.599 E(ELEC)=158.356 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.01754 -0.03739 -0.00263 ang. mom. [amu A/ps] : -62198.37734 116595.82406-211409.84213 kin. ener. [Kcal/mol] : 0.51235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-6968.276 E(kin)=4891.151 temperature=327.785 | | Etotal =-11859.427 grad(E)=28.391 E(BOND)=1714.144 E(ANGL)=1440.585 | | E(DIHE)=2271.803 E(IMPR)=394.415 E(VDW )=842.513 E(ELEC)=-18573.220 | | E(HARM)=0.000 E(CDIH)=12.642 E(NCS )=0.000 E(NOE )=37.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7432.200 E(kin)=4857.171 temperature=325.508 | | Etotal =-12289.371 grad(E)=27.556 E(BOND)=1720.340 E(ANGL)=1373.364 | | E(DIHE)=2271.512 E(IMPR)=217.025 E(VDW )=788.367 E(ELEC)=-18721.613 | | E(HARM)=0.000 E(CDIH)=15.941 E(NCS )=0.000 E(NOE )=45.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7238.575 E(kin)=4905.950 temperature=328.777 | | Etotal =-12144.525 grad(E)=27.855 E(BOND)=1729.237 E(ANGL)=1368.358 | | E(DIHE)=2267.098 E(IMPR)=274.908 E(VDW )=841.644 E(ELEC)=-18675.756 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=39.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=151.828 E(kin)=42.947 temperature=2.878 | | Etotal =140.566 grad(E)=0.306 E(BOND)=29.134 E(ANGL)=24.673 | | E(DIHE)=7.079 E(IMPR)=39.100 E(VDW )=25.936 E(ELEC)=62.139 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=6.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7479.586 E(kin)=4819.577 temperature=322.989 | | Etotal =-12299.163 grad(E)=27.809 E(BOND)=1741.037 E(ANGL)=1354.531 | | E(DIHE)=2265.475 E(IMPR)=280.854 E(VDW )=882.033 E(ELEC)=-18869.501 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=36.483 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7438.143 E(kin)=4855.055 temperature=325.366 | | Etotal =-12293.199 grad(E)=27.576 E(BOND)=1704.527 E(ANGL)=1342.192 | | E(DIHE)=2274.568 E(IMPR)=261.522 E(VDW )=844.887 E(ELEC)=-18774.614 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=41.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.829 E(kin)=24.856 temperature=1.666 | | Etotal =31.687 grad(E)=0.109 E(BOND)=22.687 E(ANGL)=28.072 | | E(DIHE)=9.169 E(IMPR)=17.319 E(VDW )=34.912 E(ELEC)=54.022 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7338.359 E(kin)=4880.503 temperature=327.072 | | Etotal =-12218.862 grad(E)=27.716 E(BOND)=1716.882 E(ANGL)=1355.275 | | E(DIHE)=2270.833 E(IMPR)=268.215 E(VDW )=843.266 E(ELEC)=-18725.185 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=40.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.111 E(kin)=43.344 temperature=2.905 | | Etotal =126.125 grad(E)=0.269 E(BOND)=28.886 E(ANGL)=29.488 | | E(DIHE)=9.002 E(IMPR)=30.970 E(VDW )=30.796 E(ELEC)=76.374 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7498.697 E(kin)=4864.702 temperature=326.013 | | Etotal =-12363.399 grad(E)=27.445 E(BOND)=1675.676 E(ANGL)=1343.811 | | E(DIHE)=2286.901 E(IMPR)=249.409 E(VDW )=861.254 E(ELEC)=-18828.473 | | E(HARM)=0.000 E(CDIH)=11.278 E(NCS )=0.000 E(NOE )=36.747 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7490.692 E(kin)=4852.705 temperature=325.209 | | Etotal =-12343.397 grad(E)=27.464 E(BOND)=1687.887 E(ANGL)=1345.122 | | E(DIHE)=2270.225 E(IMPR)=265.122 E(VDW )=857.202 E(ELEC)=-18820.484 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=39.419 | | 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)=11.606 E(kin)=27.133 temperature=1.818 | | Etotal =28.736 grad(E)=0.233 E(BOND)=32.115 E(ANGL)=25.047 | | E(DIHE)=9.688 E(IMPR)=13.251 E(VDW )=15.156 E(ELEC)=18.600 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7389.137 E(kin)=4871.237 temperature=326.451 | | Etotal =-12260.374 grad(E)=27.632 E(BOND)=1707.217 E(ANGL)=1351.891 | | E(DIHE)=2270.630 E(IMPR)=267.184 E(VDW )=847.911 E(ELEC)=-18756.951 | | E(HARM)=0.000 E(CDIH)=11.447 E(NCS )=0.000 E(NOE )=40.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.105 E(kin)=40.861 temperature=2.738 | | Etotal =119.694 grad(E)=0.283 E(BOND)=32.968 E(ANGL)=28.491 | | E(DIHE)=9.241 E(IMPR)=26.459 E(VDW )=27.422 E(ELEC)=77.603 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7649.457 E(kin)=4842.328 temperature=324.513 | | Etotal =-12491.785 grad(E)=27.156 E(BOND)=1696.861 E(ANGL)=1277.130 | | E(DIHE)=2252.114 E(IMPR)=268.000 E(VDW )=959.122 E(ELEC)=-19002.438 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=46.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7567.749 E(kin)=4867.165 temperature=326.178 | | Etotal =-12434.914 grad(E)=27.391 E(BOND)=1688.818 E(ANGL)=1325.666 | | E(DIHE)=2272.526 E(IMPR)=255.765 E(VDW )=918.522 E(ELEC)=-18946.791 | | E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=40.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.109 E(kin)=28.086 temperature=1.882 | | Etotal =62.373 grad(E)=0.240 E(BOND)=24.120 E(ANGL)=24.072 | | E(DIHE)=13.269 E(IMPR)=8.244 E(VDW )=44.903 E(ELEC)=90.699 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7433.790 E(kin)=4870.219 temperature=326.382 | | Etotal =-12304.009 grad(E)=27.572 E(BOND)=1702.617 E(ANGL)=1345.335 | | E(DIHE)=2271.104 E(IMPR)=264.329 E(VDW )=865.564 E(ELEC)=-18804.411 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=40.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.502 E(kin)=38.112 temperature=2.554 | | Etotal =132.021 grad(E)=0.292 E(BOND)=32.001 E(ANGL)=29.709 | | E(DIHE)=10.427 E(IMPR)=23.801 E(VDW )=44.754 E(ELEC)=115.458 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.01082 -0.00373 0.02567 ang. mom. [amu A/ps] : 173363.80823 -22184.94248 238493.01905 kin. ener. [Kcal/mol] : 0.23622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-7941.652 E(kin)=4434.153 temperature=297.159 | | Etotal =-12375.805 grad(E)=27.258 E(BOND)=1670.377 E(ANGL)=1315.313 | | E(DIHE)=2252.114 E(IMPR)=372.282 E(VDW )=959.122 E(ELEC)=-19002.438 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=46.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8312.822 E(kin)=4554.362 temperature=305.215 | | Etotal =-12867.184 grad(E)=26.259 E(BOND)=1624.057 E(ANGL)=1260.087 | | E(DIHE)=2273.557 E(IMPR)=230.682 E(VDW )=955.768 E(ELEC)=-19258.809 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=38.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8168.999 E(kin)=4524.201 temperature=303.194 | | Etotal =-12693.199 grad(E)=26.798 E(BOND)=1631.166 E(ANGL)=1281.528 | | E(DIHE)=2269.289 E(IMPR)=255.376 E(VDW )=938.479 E(ELEC)=-19121.113 | | E(HARM)=0.000 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=41.986 | | 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)=125.504 E(kin)=43.510 temperature=2.916 | | Etotal =112.986 grad(E)=0.282 E(BOND)=26.646 E(ANGL)=28.212 | | E(DIHE)=6.064 E(IMPR)=25.078 E(VDW )=25.340 E(ELEC)=70.293 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=4.781 | | 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 627459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8389.935 E(kin)=4500.180 temperature=301.584 | | Etotal =-12890.114 grad(E)=26.496 E(BOND)=1647.691 E(ANGL)=1235.584 | | E(DIHE)=2278.861 E(IMPR)=244.570 E(VDW )=1039.545 E(ELEC)=-19388.348 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=38.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8367.547 E(kin)=4485.595 temperature=300.607 | | Etotal =-12853.142 grad(E)=26.520 E(BOND)=1618.885 E(ANGL)=1243.398 | | E(DIHE)=2283.370 E(IMPR)=244.021 E(VDW )=1047.424 E(ELEC)=-19343.218 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=41.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.836 E(kin)=24.242 temperature=1.625 | | Etotal =22.684 grad(E)=0.150 E(BOND)=19.354 E(ANGL)=17.101 | | E(DIHE)=6.697 E(IMPR)=9.313 E(VDW )=37.830 E(ELEC)=38.320 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8268.273 E(kin)=4504.898 temperature=301.900 | | Etotal =-12773.171 grad(E)=26.659 E(BOND)=1625.026 E(ANGL)=1262.463 | | E(DIHE)=2276.329 E(IMPR)=249.698 E(VDW )=992.952 E(ELEC)=-19232.165 | | E(HARM)=0.000 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=41.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.517 E(kin)=40.162 temperature=2.692 | | Etotal =114.174 grad(E)=0.265 E(BOND)=24.083 E(ANGL)=30.127 | | E(DIHE)=9.507 E(IMPR)=19.750 E(VDW )=63.276 E(ELEC)=124.649 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=4.043 | | 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 627944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8440.257 E(kin)=4502.146 temperature=301.716 | | Etotal =-12942.403 grad(E)=26.382 E(BOND)=1572.947 E(ANGL)=1229.552 | | E(DIHE)=2266.628 E(IMPR)=240.990 E(VDW )=916.708 E(ELEC)=-19224.422 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=43.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8431.611 E(kin)=4482.124 temperature=300.374 | | Etotal =-12913.735 grad(E)=26.436 E(BOND)=1609.118 E(ANGL)=1229.559 | | E(DIHE)=2268.745 E(IMPR)=241.285 E(VDW )=994.884 E(ELEC)=-19310.130 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=40.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.213 E(kin)=40.014 temperature=2.682 | | Etotal =48.416 grad(E)=0.144 E(BOND)=32.703 E(ANGL)=23.907 | | E(DIHE)=5.779 E(IMPR)=8.232 E(VDW )=58.154 E(ELEC)=57.857 | | E(HARM)=0.000 E(CDIH)=2.108 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8322.719 E(kin)=4497.307 temperature=301.391 | | Etotal =-12820.026 grad(E)=26.585 E(BOND)=1619.723 E(ANGL)=1251.495 | | E(DIHE)=2273.801 E(IMPR)=246.894 E(VDW )=993.596 E(ELEC)=-19258.154 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=41.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.094 E(kin)=41.525 temperature=2.783 | | Etotal =117.739 grad(E)=0.255 E(BOND)=28.274 E(ANGL)=32.190 | | E(DIHE)=9.174 E(IMPR)=17.273 E(VDW )=61.623 E(ELEC)=113.247 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=4.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8390.414 E(kin)=4478.384 temperature=300.123 | | Etotal =-12868.798 grad(E)=26.493 E(BOND)=1661.356 E(ANGL)=1242.741 | | E(DIHE)=2277.560 E(IMPR)=241.455 E(VDW )=942.131 E(ELEC)=-19291.831 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=43.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8422.639 E(kin)=4470.371 temperature=299.586 | | Etotal =-12893.010 grad(E)=26.457 E(BOND)=1600.098 E(ANGL)=1245.515 | | E(DIHE)=2270.410 E(IMPR)=253.504 E(VDW )=928.709 E(ELEC)=-19244.356 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=41.875 | | 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)=19.411 E(kin)=28.576 temperature=1.915 | | Etotal =32.939 grad(E)=0.167 E(BOND)=26.961 E(ANGL)=23.840 | | E(DIHE)=6.825 E(IMPR)=9.276 E(VDW )=22.689 E(ELEC)=44.792 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=5.520 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8347.699 E(kin)=4490.573 temperature=300.940 | | Etotal =-12838.272 grad(E)=26.553 E(BOND)=1614.817 E(ANGL)=1250.000 | | E(DIHE)=2272.953 E(IMPR)=248.546 E(VDW )=977.374 E(ELEC)=-19254.704 | | E(HARM)=0.000 E(CDIH)=11.196 E(NCS )=0.000 E(NOE )=41.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.116 E(kin)=40.415 temperature=2.708 | | Etotal =108.014 grad(E)=0.242 E(BOND)=29.214 E(ANGL)=30.430 | | E(DIHE)=8.771 E(IMPR)=15.921 E(VDW )=61.369 E(ELEC)=100.776 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.05195 0.02875 -0.01706 ang. mom. [amu A/ps] : -40717.40399 -59522.14331 171958.46035 kin. ener. [Kcal/mol] : 1.14159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-8677.079 E(kin)=4104.590 temperature=275.073 | | Etotal =-12781.670 grad(E)=26.616 E(BOND)=1636.255 E(ANGL)=1282.430 | | E(DIHE)=2277.560 E(IMPR)=313.994 E(VDW )=942.131 E(ELEC)=-19291.831 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=43.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9110.855 E(kin)=4101.417 temperature=274.860 | | Etotal =-13212.272 grad(E)=25.824 E(BOND)=1542.859 E(ANGL)=1208.569 | | E(DIHE)=2265.432 E(IMPR)=231.474 E(VDW )=857.755 E(ELEC)=-19376.936 | | E(HARM)=0.000 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=46.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8953.599 E(kin)=4156.580 temperature=278.557 | | Etotal =-13110.179 grad(E)=25.807 E(BOND)=1533.562 E(ANGL)=1214.227 | | E(DIHE)=2269.592 E(IMPR)=248.873 E(VDW )=905.892 E(ELEC)=-19337.380 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=44.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.304 E(kin)=37.970 temperature=2.545 | | Etotal =99.569 grad(E)=0.258 E(BOND)=30.984 E(ANGL)=37.562 | | E(DIHE)=4.900 E(IMPR)=17.544 E(VDW )=30.702 E(ELEC)=40.809 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=5.018 | | 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 630098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9292.766 E(kin)=4121.385 temperature=276.199 | | Etotal =-13414.150 grad(E)=25.343 E(BOND)=1510.115 E(ANGL)=1154.418 | | E(DIHE)=2282.656 E(IMPR)=221.850 E(VDW )=1004.026 E(ELEC)=-19634.628 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=35.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9209.366 E(kin)=4125.841 temperature=276.497 | | Etotal =-13335.207 grad(E)=25.423 E(BOND)=1504.336 E(ANGL)=1166.991 | | E(DIHE)=2270.729 E(IMPR)=231.619 E(VDW )=921.220 E(ELEC)=-19482.698 | | E(HARM)=0.000 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=42.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.451 E(kin)=22.307 temperature=1.495 | | Etotal =50.078 grad(E)=0.167 E(BOND)=28.347 E(ANGL)=21.722 | | E(DIHE)=5.710 E(IMPR)=10.671 E(VDW )=46.965 E(ELEC)=91.398 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=3.779 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9081.482 E(kin)=4141.210 temperature=277.527 | | Etotal =-13222.693 grad(E)=25.615 E(BOND)=1518.949 E(ANGL)=1190.609 | | E(DIHE)=2270.161 E(IMPR)=240.246 E(VDW )=913.556 E(ELEC)=-19410.039 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=43.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.914 E(kin)=34.726 temperature=2.327 | | Etotal =137.369 grad(E)=0.290 E(BOND)=33.095 E(ANGL)=38.720 | | E(DIHE)=5.351 E(IMPR)=16.890 E(VDW )=40.409 E(ELEC)=101.434 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=4.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9378.973 E(kin)=4140.455 temperature=277.477 | | Etotal =-13519.428 grad(E)=24.829 E(BOND)=1453.807 E(ANGL)=1141.298 | | E(DIHE)=2260.935 E(IMPR)=224.356 E(VDW )=1128.211 E(ELEC)=-19778.928 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=41.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9323.255 E(kin)=4114.093 temperature=275.710 | | Etotal =-13437.348 grad(E)=25.264 E(BOND)=1493.583 E(ANGL)=1139.982 | | E(DIHE)=2268.289 E(IMPR)=228.609 E(VDW )=1038.939 E(ELEC)=-19655.612 | | E(HARM)=0.000 E(CDIH)=9.610 E(NCS )=0.000 E(NOE )=39.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.870 E(kin)=25.820 temperature=1.730 | | Etotal =43.321 grad(E)=0.219 E(BOND)=22.862 E(ANGL)=20.336 | | E(DIHE)=5.470 E(IMPR)=8.584 E(VDW )=37.197 E(ELEC)=69.349 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9162.073 E(kin)=4132.171 temperature=276.921 | | Etotal =-13294.244 grad(E)=25.498 E(BOND)=1510.494 E(ANGL)=1173.733 | | E(DIHE)=2269.537 E(IMPR)=236.367 E(VDW )=955.350 E(ELEC)=-19491.897 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=42.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.618 E(kin)=34.490 temperature=2.311 | | Etotal =153.118 grad(E)=0.315 E(BOND)=32.364 E(ANGL)=41.315 | | E(DIHE)=5.463 E(IMPR)=15.647 E(VDW )=71.017 E(ELEC)=147.864 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=4.781 | | 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 632207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9450.246 E(kin)=4129.086 temperature=276.715 | | Etotal =-13579.333 grad(E)=24.913 E(BOND)=1476.149 E(ANGL)=1133.884 | | E(DIHE)=2266.008 E(IMPR)=226.263 E(VDW )=1045.672 E(ELEC)=-19775.170 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=39.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9399.865 E(kin)=4112.099 temperature=275.576 | | Etotal =-13511.963 grad(E)=25.175 E(BOND)=1491.451 E(ANGL)=1153.028 | | E(DIHE)=2258.477 E(IMPR)=228.771 E(VDW )=1067.529 E(ELEC)=-19761.376 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=40.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.406 E(kin)=20.584 temperature=1.379 | | Etotal =34.491 grad(E)=0.194 E(BOND)=25.749 E(ANGL)=20.031 | | E(DIHE)=4.804 E(IMPR)=11.294 E(VDW )=37.472 E(ELEC)=42.880 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=2.380 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9221.521 E(kin)=4127.153 temperature=276.585 | | Etotal =-13348.674 grad(E)=25.417 E(BOND)=1505.733 E(ANGL)=1168.557 | | E(DIHE)=2266.772 E(IMPR)=234.468 E(VDW )=983.395 E(ELEC)=-19559.267 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=41.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.579 E(kin)=32.767 temperature=2.196 | | Etotal =163.612 grad(E)=0.322 E(BOND)=31.926 E(ANGL)=38.221 | | E(DIHE)=7.147 E(IMPR)=15.044 E(VDW )=80.580 E(ELEC)=174.567 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=4.370 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.00239 0.00816 0.00844 ang. mom. [amu A/ps] : -57674.33300 43118.14089-349784.53560 kin. ener. [Kcal/mol] : 0.04292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-9791.593 E(kin)=3703.295 temperature=248.180 | | Etotal =-13494.889 grad(E)=25.171 E(BOND)=1455.093 E(ANGL)=1169.934 | | E(DIHE)=2266.008 E(IMPR)=295.713 E(VDW )=1045.672 E(ELEC)=-19775.170 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=39.611 | | 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 633478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10148.329 E(kin)=3773.044 temperature=252.854 | | Etotal =-13921.374 grad(E)=24.345 E(BOND)=1427.834 E(ANGL)=1056.984 | | E(DIHE)=2276.075 E(IMPR)=198.891 E(VDW )=1079.862 E(ELEC)=-20011.962 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=41.765 | | 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)=-9991.594 E(kin)=3775.367 temperature=253.010 | | Etotal =-13766.961 grad(E)=24.795 E(BOND)=1457.886 E(ANGL)=1087.760 | | E(DIHE)=2268.128 E(IMPR)=221.524 E(VDW )=1065.664 E(ELEC)=-19923.359 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=45.973 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.681 E(kin)=28.253 temperature=1.893 | | Etotal =108.189 grad(E)=0.221 E(BOND)=25.053 E(ANGL)=23.214 | | E(DIHE)=5.354 E(IMPR)=22.186 E(VDW )=23.544 E(ELEC)=92.168 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10269.766 E(kin)=3705.982 temperature=248.360 | | Etotal =-13975.748 grad(E)=24.275 E(BOND)=1452.658 E(ANGL)=1036.256 | | E(DIHE)=2275.310 E(IMPR)=209.444 E(VDW )=1139.284 E(ELEC)=-20144.098 | | E(HARM)=0.000 E(CDIH)=16.443 E(NCS )=0.000 E(NOE )=38.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10214.810 E(kin)=3743.739 temperature=250.890 | | Etotal =-13958.550 grad(E)=24.398 E(BOND)=1444.302 E(ANGL)=1059.775 | | E(DIHE)=2276.568 E(IMPR)=202.840 E(VDW )=1101.686 E(ELEC)=-20096.113 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=41.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.053 E(kin)=24.062 temperature=1.613 | | Etotal =37.752 grad(E)=0.125 E(BOND)=20.643 E(ANGL)=18.859 | | E(DIHE)=3.901 E(IMPR)=10.799 E(VDW )=28.644 E(ELEC)=58.436 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=4.132 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10103.202 E(kin)=3759.553 temperature=251.950 | | Etotal =-13862.755 grad(E)=24.597 E(BOND)=1451.094 E(ANGL)=1073.767 | | E(DIHE)=2272.348 E(IMPR)=212.182 E(VDW )=1083.675 E(ELEC)=-20009.736 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=43.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.989 E(kin)=30.638 temperature=2.053 | | Etotal =125.465 grad(E)=0.268 E(BOND)=23.938 E(ANGL)=25.358 | | E(DIHE)=6.305 E(IMPR)=19.791 E(VDW )=31.809 E(ELEC)=115.827 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=4.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10349.787 E(kin)=3781.606 temperature=253.428 | | Etotal =-14131.393 grad(E)=23.880 E(BOND)=1437.065 E(ANGL)=1025.316 | | E(DIHE)=2284.237 E(IMPR)=187.560 E(VDW )=1230.761 E(ELEC)=-20345.658 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=43.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10299.342 E(kin)=3742.121 temperature=250.782 | | Etotal =-14041.463 grad(E)=24.224 E(BOND)=1435.965 E(ANGL)=1030.800 | | E(DIHE)=2282.315 E(IMPR)=197.481 E(VDW )=1202.100 E(ELEC)=-20242.564 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=40.903 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.606 E(kin)=16.730 temperature=1.121 | | Etotal =36.074 grad(E)=0.120 E(BOND)=21.396 E(ANGL)=23.359 | | E(DIHE)=3.586 E(IMPR)=9.219 E(VDW )=21.783 E(ELEC)=52.607 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=1.994 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10168.582 E(kin)=3753.742 temperature=251.561 | | Etotal =-13922.324 grad(E)=24.472 E(BOND)=1446.051 E(ANGL)=1059.445 | | E(DIHE)=2275.670 E(IMPR)=207.281 E(VDW )=1123.150 E(ELEC)=-20087.345 | | E(HARM)=0.000 E(CDIH)=10.519 E(NCS )=0.000 E(NOE )=42.904 | | 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)=148.638 E(kin)=28.047 temperature=1.880 | | Etotal =134.258 grad(E)=0.289 E(BOND)=24.197 E(ANGL)=31.951 | | E(DIHE)=7.271 E(IMPR)=18.371 E(VDW )=62.843 E(ELEC)=148.030 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10378.913 E(kin)=3740.084 temperature=250.645 | | Etotal =-14118.996 grad(E)=24.388 E(BOND)=1462.853 E(ANGL)=1072.592 | | E(DIHE)=2277.947 E(IMPR)=203.579 E(VDW )=1167.037 E(ELEC)=-20357.032 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=40.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10372.388 E(kin)=3733.790 temperature=250.224 | | Etotal =-14106.177 grad(E)=24.119 E(BOND)=1431.939 E(ANGL)=1052.619 | | E(DIHE)=2281.535 E(IMPR)=205.144 E(VDW )=1182.330 E(ELEC)=-20310.991 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=42.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.817 E(kin)=21.165 temperature=1.418 | | Etotal =21.108 grad(E)=0.182 E(BOND)=26.154 E(ANGL)=19.529 | | E(DIHE)=6.043 E(IMPR)=10.136 E(VDW )=16.139 E(ELEC)=28.333 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=2.994 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10219.534 E(kin)=3748.754 temperature=251.226 | | Etotal =-13968.288 grad(E)=24.384 E(BOND)=1442.523 E(ANGL)=1057.738 | | E(DIHE)=2277.137 E(IMPR)=206.747 E(VDW )=1137.945 E(ELEC)=-20143.257 | | E(HARM)=0.000 E(CDIH)=10.132 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 200 steps ----------------------- | E(kin)+E(total)=156.133 E(kin)=27.868 temperature=1.868 | | Etotal =141.309 grad(E)=0.307 E(BOND)=25.445 E(ANGL)=29.491 | | E(DIHE)=7.431 E(IMPR)=16.723 E(VDW )=60.694 E(ELEC)=161.287 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=3.585 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00697 -0.01985 -0.01309 ang. mom. [amu A/ps] : 20695.37760 -48876.34290 121851.68849 kin. ener. [Kcal/mol] : 0.18364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-10677.930 E(kin)=3363.222 temperature=225.390 | | Etotal =-14041.152 grad(E)=24.755 E(BOND)=1441.907 E(ANGL)=1107.537 | | E(DIHE)=2277.947 E(IMPR)=267.424 E(VDW )=1167.037 E(ELEC)=-20357.032 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=40.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11097.037 E(kin)=3410.602 temperature=228.565 | | Etotal =-14507.640 grad(E)=23.798 E(BOND)=1377.069 E(ANGL)=939.223 | | E(DIHE)=2285.755 E(IMPR)=197.530 E(VDW )=1190.205 E(ELEC)=-20545.486 | | E(HARM)=0.000 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=39.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10922.319 E(kin)=3409.947 temperature=228.521 | | Etotal =-14332.266 grad(E)=24.075 E(BOND)=1389.152 E(ANGL)=995.702 | | E(DIHE)=2281.003 E(IMPR)=212.609 E(VDW )=1159.241 E(ELEC)=-20421.911 | | E(HARM)=0.000 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=42.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.532 E(kin)=25.502 temperature=1.709 | | Etotal =111.144 grad(E)=0.250 E(BOND)=28.168 E(ANGL)=31.966 | | E(DIHE)=5.142 E(IMPR)=18.661 E(VDW )=23.793 E(ELEC)=54.990 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=3.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11214.812 E(kin)=3354.286 temperature=224.791 | | Etotal =-14569.097 grad(E)=23.752 E(BOND)=1371.412 E(ANGL)=907.888 | | E(DIHE)=2280.471 E(IMPR)=210.840 E(VDW )=1240.703 E(ELEC)=-20636.259 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=43.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11166.083 E(kin)=3370.607 temperature=225.884 | | Etotal =-14536.689 grad(E)=23.648 E(BOND)=1372.631 E(ANGL)=949.527 | | E(DIHE)=2280.485 E(IMPR)=195.771 E(VDW )=1214.884 E(ELEC)=-20606.066 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=45.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.795 E(kin)=18.760 temperature=1.257 | | Etotal =28.841 grad(E)=0.151 E(BOND)=16.627 E(ANGL)=21.787 | | E(DIHE)=4.216 E(IMPR)=6.895 E(VDW )=15.053 E(ELEC)=39.704 | | E(HARM)=0.000 E(CDIH)=2.406 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 100 steps ----------------------------- | E(kin)+E(total)=-11044.201 E(kin)=3390.277 temperature=227.203 | | Etotal =-14434.478 grad(E)=23.862 E(BOND)=1380.891 E(ANGL)=972.614 | | E(DIHE)=2280.744 E(IMPR)=204.190 E(VDW )=1187.062 E(ELEC)=-20513.989 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=43.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.466 E(kin)=29.800 temperature=1.997 | | Etotal =130.536 grad(E)=0.297 E(BOND)=24.560 E(ANGL)=35.795 | | E(DIHE)=4.709 E(IMPR)=16.394 E(VDW )=34.211 E(ELEC)=103.819 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=4.589 | | 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 642057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11284.112 E(kin)=3359.677 temperature=225.152 | | Etotal =-14643.789 grad(E)=23.277 E(BOND)=1351.442 E(ANGL)=933.509 | | E(DIHE)=2267.134 E(IMPR)=199.791 E(VDW )=1242.702 E(ELEC)=-20687.091 | | E(HARM)=0.000 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=39.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11238.354 E(kin)=3365.705 temperature=225.556 | | Etotal =-14604.059 grad(E)=23.509 E(BOND)=1358.324 E(ANGL)=952.381 | | E(DIHE)=2270.649 E(IMPR)=202.568 E(VDW )=1273.525 E(ELEC)=-20711.819 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=39.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.993 E(kin)=14.397 temperature=0.965 | | Etotal =27.929 grad(E)=0.150 E(BOND)=23.256 E(ANGL)=17.608 | | E(DIHE)=4.667 E(IMPR)=10.276 E(VDW )=22.770 E(ELEC)=26.726 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=4.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11108.918 E(kin)=3382.087 temperature=226.654 | | Etotal =-14491.005 grad(E)=23.744 E(BOND)=1373.369 E(ANGL)=965.870 | | E(DIHE)=2277.379 E(IMPR)=203.650 E(VDW )=1215.883 E(ELEC)=-20579.932 | | E(HARM)=0.000 E(CDIH)=10.357 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 150 steps ----------------------- | E(kin)+E(total)=154.288 E(kin)=28.201 temperature=1.890 | | Etotal =134.203 grad(E)=0.307 E(BOND)=26.374 E(ANGL)=32.381 | | E(DIHE)=6.685 E(IMPR)=14.662 E(VDW )=51.131 E(ELEC)=126.968 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11342.303 E(kin)=3371.637 temperature=225.954 | | Etotal =-14713.940 grad(E)=23.236 E(BOND)=1302.465 E(ANGL)=957.768 | | E(DIHE)=2261.511 E(IMPR)=209.300 E(VDW )=1270.363 E(ELEC)=-20758.325 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11281.875 E(kin)=3365.145 temperature=225.518 | | Etotal =-14647.020 grad(E)=23.381 E(BOND)=1361.171 E(ANGL)=955.027 | | E(DIHE)=2269.321 E(IMPR)=198.727 E(VDW )=1264.916 E(ELEC)=-20749.569 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=43.343 | | 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)=27.855 E(kin)=23.020 temperature=1.543 | | Etotal =41.431 grad(E)=0.169 E(BOND)=27.722 E(ANGL)=17.946 | | E(DIHE)=4.680 E(IMPR)=9.652 E(VDW )=11.356 E(ELEC)=40.421 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11152.158 E(kin)=3377.851 temperature=226.370 | | Etotal =-14530.009 grad(E)=23.653 E(BOND)=1370.319 E(ANGL)=963.159 | | E(DIHE)=2275.365 E(IMPR)=202.419 E(VDW )=1228.141 E(ELEC)=-20622.341 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=42.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.806 E(kin)=27.978 temperature=1.875 | | Etotal =136.018 grad(E)=0.320 E(BOND)=27.235 E(ANGL)=29.815 | | E(DIHE)=7.153 E(IMPR)=13.750 E(VDW )=49.435 E(ELEC)=133.771 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=5.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.01115 0.02893 -0.00129 ang. mom. [amu A/ps] : -68298.87321 7306.86771 79438.29073 kin. ener. [Kcal/mol] : 0.28806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-11722.584 E(kin)=2961.184 temperature=198.447 | | Etotal =-14683.768 grad(E)=23.368 E(BOND)=1285.143 E(ANGL)=990.637 | | E(DIHE)=2261.511 E(IMPR)=223.923 E(VDW )=1270.363 E(ELEC)=-20758.325 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12045.315 E(kin)=2973.852 temperature=199.296 | | Etotal =-15019.167 grad(E)=22.863 E(BOND)=1289.706 E(ANGL)=883.756 | | E(DIHE)=2248.966 E(IMPR)=191.653 E(VDW )=1318.506 E(ELEC)=-21000.894 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=42.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11915.353 E(kin)=3024.180 temperature=202.668 | | Etotal =-14939.533 grad(E)=22.886 E(BOND)=1309.833 E(ANGL)=901.952 | | E(DIHE)=2261.277 E(IMPR)=190.388 E(VDW )=1253.374 E(ELEC)=-20906.808 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=40.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.755 E(kin)=26.471 temperature=1.774 | | Etotal =105.086 grad(E)=0.224 E(BOND)=29.770 E(ANGL)=24.367 | | E(DIHE)=7.232 E(IMPR)=10.452 E(VDW )=32.837 E(ELEC)=62.332 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12130.277 E(kin)=3004.134 temperature=201.325 | | Etotal =-15134.411 grad(E)=22.404 E(BOND)=1299.811 E(ANGL)=849.687 | | E(DIHE)=2263.427 E(IMPR)=186.479 E(VDW )=1350.707 E(ELEC)=-21136.991 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=44.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12110.915 E(kin)=2995.298 temperature=200.733 | | Etotal =-15106.212 grad(E)=22.543 E(BOND)=1284.233 E(ANGL)=864.903 | | E(DIHE)=2258.609 E(IMPR)=188.753 E(VDW )=1328.871 E(ELEC)=-21081.657 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=39.141 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.254 E(kin)=18.012 temperature=1.207 | | Etotal =26.032 grad(E)=0.129 E(BOND)=24.373 E(ANGL)=9.710 | | E(DIHE)=6.832 E(IMPR)=7.979 E(VDW )=16.066 E(ELEC)=33.227 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12013.134 E(kin)=3009.739 temperature=201.701 | | Etotal =-15022.873 grad(E)=22.714 E(BOND)=1297.033 E(ANGL)=883.428 | | E(DIHE)=2259.943 E(IMPR)=189.571 E(VDW )=1291.123 E(ELEC)=-20994.232 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=39.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.748 E(kin)=26.854 temperature=1.800 | | Etotal =113.163 grad(E)=0.250 E(BOND)=30.066 E(ANGL)=26.214 | | E(DIHE)=7.160 E(IMPR)=9.334 E(VDW )=45.751 E(ELEC)=100.686 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12159.327 E(kin)=2982.417 temperature=199.870 | | Etotal =-15141.743 grad(E)=22.327 E(BOND)=1280.188 E(ANGL)=869.361 | | E(DIHE)=2261.950 E(IMPR)=185.410 E(VDW )=1349.559 E(ELEC)=-21139.227 | | E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=42.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12164.624 E(kin)=2987.108 temperature=200.184 | | Etotal =-15151.732 grad(E)=22.429 E(BOND)=1287.178 E(ANGL)=861.076 | | E(DIHE)=2261.359 E(IMPR)=189.470 E(VDW )=1363.756 E(ELEC)=-21167.286 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=42.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.696 E(kin)=18.750 temperature=1.257 | | Etotal =19.051 grad(E)=0.139 E(BOND)=23.071 E(ANGL)=12.605 | | E(DIHE)=4.226 E(IMPR)=11.067 E(VDW )=6.580 E(ELEC)=22.875 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12063.631 E(kin)=3002.195 temperature=201.195 | | Etotal =-15065.826 grad(E)=22.619 E(BOND)=1293.748 E(ANGL)=875.977 | | E(DIHE)=2260.415 E(IMPR)=189.537 E(VDW )=1315.334 E(ELEC)=-21051.917 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=40.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.006 E(kin)=26.679 temperature=1.788 | | Etotal =111.123 grad(E)=0.258 E(BOND)=28.314 E(ANGL)=24.942 | | E(DIHE)=6.370 E(IMPR)=9.945 E(VDW )=50.816 E(ELEC)=116.567 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=4.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12191.894 E(kin)=2996.772 temperature=200.832 | | Etotal =-15188.666 grad(E)=22.185 E(BOND)=1290.269 E(ANGL)=889.680 | | E(DIHE)=2257.890 E(IMPR)=190.264 E(VDW )=1381.780 E(ELEC)=-21243.254 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=37.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12173.511 E(kin)=2989.041 temperature=200.313 | | Etotal =-15162.552 grad(E)=22.412 E(BOND)=1295.526 E(ANGL)=870.152 | | E(DIHE)=2260.865 E(IMPR)=192.362 E(VDW )=1377.202 E(ELEC)=-21204.626 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=36.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.424 E(kin)=17.051 temperature=1.143 | | Etotal =19.677 grad(E)=0.131 E(BOND)=26.559 E(ANGL)=12.001 | | E(DIHE)=2.512 E(IMPR)=8.539 E(VDW )=16.272 E(ELEC)=34.698 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=2.240 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12091.101 E(kin)=2998.906 temperature=200.975 | | Etotal =-15090.007 grad(E)=22.567 E(BOND)=1294.193 E(ANGL)=874.521 | | E(DIHE)=2260.527 E(IMPR)=190.243 E(VDW )=1330.801 E(ELEC)=-21090.094 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=39.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.795 E(kin)=25.277 temperature=1.694 | | Etotal =105.414 grad(E)=0.249 E(BOND)=27.896 E(ANGL)=22.560 | | E(DIHE)=5.661 E(IMPR)=9.691 E(VDW )=52.159 E(ELEC)=121.920 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=4.649 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00749 0.02624 0.00998 ang. mom. [amu A/ps] : 20772.28344 -63545.05856 169870.21526 kin. ener. [Kcal/mol] : 0.25257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-12572.711 E(kin)=2595.205 temperature=173.920 | | Etotal =-15167.916 grad(E)=22.252 E(BOND)=1271.901 E(ANGL)=919.926 | | E(DIHE)=2257.890 E(IMPR)=199.137 E(VDW )=1381.780 E(ELEC)=-21243.254 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=37.200 | | 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 649912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12974.745 E(kin)=2622.513 temperature=175.750 | | Etotal =-15597.258 grad(E)=20.870 E(BOND)=1185.222 E(ANGL)=794.517 | | E(DIHE)=2252.511 E(IMPR)=173.115 E(VDW )=1414.193 E(ELEC)=-21460.233 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=34.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12795.150 E(kin)=2660.433 temperature=178.291 | | Etotal =-15455.582 grad(E)=21.162 E(BOND)=1223.318 E(ANGL)=821.303 | | E(DIHE)=2256.415 E(IMPR)=184.495 E(VDW )=1397.093 E(ELEC)=-21385.714 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=38.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.402 E(kin)=19.789 temperature=1.326 | | Etotal =116.374 grad(E)=0.289 E(BOND)=24.858 E(ANGL)=24.340 | | E(DIHE)=3.694 E(IMPR)=9.837 E(VDW )=8.084 E(ELEC)=74.718 | | E(HARM)=0.000 E(CDIH)=2.426 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 | ------------------------------------------------------------------------------- NBONDS: found 650318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13052.435 E(kin)=2593.748 temperature=173.823 | | Etotal =-15646.183 grad(E)=20.691 E(BOND)=1221.216 E(ANGL)=776.565 | | E(DIHE)=2259.251 E(IMPR)=159.995 E(VDW )=1470.677 E(ELEC)=-21587.861 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=44.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13010.909 E(kin)=2619.926 temperature=175.577 | | Etotal =-15630.835 grad(E)=20.748 E(BOND)=1199.765 E(ANGL)=787.464 | | E(DIHE)=2253.699 E(IMPR)=171.220 E(VDW )=1414.889 E(ELEC)=-21504.810 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=38.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.428 E(kin)=12.856 temperature=0.862 | | Etotal =29.934 grad(E)=0.110 E(BOND)=17.051 E(ANGL)=12.590 | | E(DIHE)=3.024 E(IMPR)=10.917 E(VDW )=28.450 E(ELEC)=44.005 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=2.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12903.029 E(kin)=2640.179 temperature=176.934 | | Etotal =-15543.209 grad(E)=20.955 E(BOND)=1211.541 E(ANGL)=804.383 | | E(DIHE)=2255.057 E(IMPR)=177.857 E(VDW )=1405.991 E(ELEC)=-21445.262 | | E(HARM)=0.000 E(CDIH)=8.778 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.986 E(kin)=26.242 temperature=1.759 | | Etotal =122.057 grad(E)=0.301 E(BOND)=24.352 E(ANGL)=25.724 | | E(DIHE)=3.639 E(IMPR)=12.330 E(VDW )=22.728 E(ELEC)=85.473 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=3.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13064.555 E(kin)=2599.262 temperature=174.192 | | Etotal =-15663.816 grad(E)=20.872 E(BOND)=1234.833 E(ANGL)=806.132 | | E(DIHE)=2249.937 E(IMPR)=161.633 E(VDW )=1512.321 E(ELEC)=-21676.585 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=39.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13062.785 E(kin)=2613.581 temperature=175.152 | | Etotal =-15676.365 grad(E)=20.675 E(BOND)=1195.155 E(ANGL)=776.194 | | E(DIHE)=2255.002 E(IMPR)=164.500 E(VDW )=1477.178 E(ELEC)=-21595.419 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=41.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.122 E(kin)=16.557 temperature=1.110 | | Etotal =20.850 grad(E)=0.167 E(BOND)=17.689 E(ANGL)=16.774 | | E(DIHE)=3.768 E(IMPR)=5.658 E(VDW )=21.893 E(ELEC)=27.544 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=2.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12956.281 E(kin)=2631.313 temperature=176.340 | | Etotal =-15587.594 grad(E)=20.862 E(BOND)=1206.079 E(ANGL)=794.987 | | E(DIHE)=2255.039 E(IMPR)=173.405 E(VDW )=1429.720 E(ELEC)=-21495.314 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=39.533 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.837 E(kin)=26.602 temperature=1.783 | | Etotal =118.393 grad(E)=0.295 E(BOND)=23.650 E(ANGL)=26.675 | | E(DIHE)=3.682 E(IMPR)=12.316 E(VDW )=40.376 E(ELEC)=100.667 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13092.844 E(kin)=2626.686 temperature=176.030 | | Etotal =-15719.530 grad(E)=20.431 E(BOND)=1192.448 E(ANGL)=798.106 | | E(DIHE)=2249.622 E(IMPR)=165.682 E(VDW )=1444.469 E(ELEC)=-21613.954 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=38.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13093.953 E(kin)=2614.818 temperature=175.235 | | Etotal =-15708.771 grad(E)=20.616 E(BOND)=1193.774 E(ANGL)=789.365 | | E(DIHE)=2254.443 E(IMPR)=167.820 E(VDW )=1508.931 E(ELEC)=-21669.083 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=38.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.040 E(kin)=19.196 temperature=1.286 | | Etotal =21.373 grad(E)=0.162 E(BOND)=16.706 E(ANGL)=15.943 | | E(DIHE)=3.348 E(IMPR)=6.846 E(VDW )=22.377 E(ELEC)=25.493 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12990.699 E(kin)=2627.189 temperature=176.064 | | Etotal =-15617.888 grad(E)=20.800 E(BOND)=1203.003 E(ANGL)=793.581 | | E(DIHE)=2254.890 E(IMPR)=172.009 E(VDW )=1449.523 E(ELEC)=-21538.756 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=39.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.669 E(kin)=25.960 temperature=1.740 | | Etotal =115.672 grad(E)=0.288 E(BOND)=22.752 E(ANGL)=24.559 | | E(DIHE)=3.611 E(IMPR)=11.460 E(VDW )=50.243 E(ELEC)=115.864 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=3.560 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.01972 -0.00965 0.01152 ang. mom. [amu A/ps] : 17111.25407 54758.73277 70060.13164 kin. ener. [Kcal/mol] : 0.18393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-13424.482 E(kin)=2268.421 temperature=152.020 | | Etotal =-15692.902 grad(E)=20.580 E(BOND)=1183.463 E(ANGL)=826.970 | | E(DIHE)=2249.622 E(IMPR)=172.430 E(VDW )=1444.469 E(ELEC)=-21613.954 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=38.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13867.827 E(kin)=2251.954 temperature=150.917 | | Etotal =-16119.782 grad(E)=19.368 E(BOND)=1120.454 E(ANGL)=727.261 | | E(DIHE)=2260.656 E(IMPR)=133.739 E(VDW )=1511.679 E(ELEC)=-21917.923 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=37.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13689.803 E(kin)=2292.120 temperature=153.609 | | Etotal =-15981.923 grad(E)=19.528 E(BOND)=1138.125 E(ANGL)=725.700 | | E(DIHE)=2255.103 E(IMPR)=153.559 E(VDW )=1472.773 E(ELEC)=-21775.076 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=40.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.320 E(kin)=25.980 temperature=1.741 | | Etotal =122.133 grad(E)=0.351 E(BOND)=23.996 E(ANGL)=27.007 | | E(DIHE)=4.340 E(IMPR)=8.921 E(VDW )=18.673 E(ELEC)=93.019 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=3.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13950.480 E(kin)=2232.676 temperature=149.625 | | Etotal =-16183.156 grad(E)=19.133 E(BOND)=1164.205 E(ANGL)=678.680 | | E(DIHE)=2275.128 E(IMPR)=139.745 E(VDW )=1593.778 E(ELEC)=-22077.025 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=35.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13926.238 E(kin)=2247.792 temperature=150.638 | | Etotal =-16174.029 grad(E)=19.035 E(BOND)=1123.366 E(ANGL)=679.558 | | E(DIHE)=2266.250 E(IMPR)=147.077 E(VDW )=1566.972 E(ELEC)=-22003.092 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=38.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.786 E(kin)=12.338 temperature=0.827 | | Etotal =17.917 grad(E)=0.139 E(BOND)=21.055 E(ANGL)=14.050 | | E(DIHE)=6.633 E(IMPR)=4.703 E(VDW )=52.804 E(ELEC)=64.156 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13808.020 E(kin)=2269.956 temperature=152.123 | | Etotal =-16077.976 grad(E)=19.282 E(BOND)=1130.746 E(ANGL)=702.629 | | E(DIHE)=2260.676 E(IMPR)=150.318 E(VDW )=1519.872 E(ELEC)=-21889.084 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=39.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.204 E(kin)=30.081 temperature=2.016 | | Etotal =129.788 grad(E)=0.363 E(BOND)=23.749 E(ANGL)=31.554 | | E(DIHE)=7.904 E(IMPR)=7.833 E(VDW )=61.537 E(ELEC)=139.220 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13973.122 E(kin)=2254.422 temperature=151.082 | | Etotal =-16227.544 grad(E)=18.852 E(BOND)=1150.704 E(ANGL)=706.029 | | E(DIHE)=2257.029 E(IMPR)=142.980 E(VDW )=1548.379 E(ELEC)=-22075.213 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=36.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13961.005 E(kin)=2241.288 temperature=150.202 | | Etotal =-16202.294 grad(E)=18.961 E(BOND)=1118.019 E(ANGL)=690.839 | | E(DIHE)=2263.781 E(IMPR)=148.154 E(VDW )=1608.361 E(ELEC)=-22075.215 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=35.766 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.278 E(kin)=11.062 temperature=0.741 | | Etotal =12.503 grad(E)=0.135 E(BOND)=21.684 E(ANGL)=12.139 | | E(DIHE)=6.176 E(IMPR)=5.631 E(VDW )=36.724 E(ELEC)=39.764 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13859.015 E(kin)=2260.400 temperature=151.483 | | Etotal =-16119.415 grad(E)=19.175 E(BOND)=1126.504 E(ANGL)=698.699 | | E(DIHE)=2261.711 E(IMPR)=149.597 E(VDW )=1549.369 E(ELEC)=-21951.128 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=38.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.131 E(kin)=28.752 temperature=1.927 | | Etotal =121.312 grad(E)=0.342 E(BOND)=23.848 E(ANGL)=27.272 | | E(DIHE)=7.517 E(IMPR)=7.247 E(VDW )=68.660 E(ELEC)=145.421 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13965.058 E(kin)=2231.147 temperature=149.522 | | Etotal =-16196.205 grad(E)=18.925 E(BOND)=1142.655 E(ANGL)=691.792 | | E(DIHE)=2264.165 E(IMPR)=158.085 E(VDW )=1492.582 E(ELEC)=-21988.411 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=36.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13966.982 E(kin)=2236.814 temperature=149.902 | | Etotal =-16203.796 grad(E)=18.948 E(BOND)=1113.666 E(ANGL)=703.893 | | E(DIHE)=2263.494 E(IMPR)=154.878 E(VDW )=1509.785 E(ELEC)=-21993.869 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=36.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.954 E(kin)=12.031 temperature=0.806 | | Etotal =14.055 grad(E)=0.124 E(BOND)=18.822 E(ANGL)=9.539 | | E(DIHE)=3.761 E(IMPR)=5.372 E(VDW )=14.919 E(ELEC)=24.093 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13886.007 E(kin)=2254.504 temperature=151.088 | | Etotal =-16140.510 grad(E)=19.118 E(BOND)=1123.294 E(ANGL)=699.997 | | E(DIHE)=2262.157 E(IMPR)=150.917 E(VDW )=1539.473 E(ELEC)=-21961.813 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=37.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.175 E(kin)=27.577 temperature=1.848 | | Etotal =111.453 grad(E)=0.318 E(BOND)=23.367 E(ANGL)=24.200 | | E(DIHE)=6.820 E(IMPR)=7.199 E(VDW )=62.330 E(ELEC)=127.860 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00813 0.00078 -0.00334 ang. mom. [amu A/ps] : 13541.13438 27466.19936 -16583.20226 kin. ener. [Kcal/mol] : 0.02326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-14305.827 E(kin)=1858.403 temperature=124.543 | | Etotal =-16164.230 grad(E)=19.111 E(BOND)=1142.655 E(ANGL)=717.710 | | E(DIHE)=2264.165 E(IMPR)=164.142 E(VDW )=1492.582 E(ELEC)=-21988.411 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=36.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14728.284 E(kin)=1900.703 temperature=127.377 | | Etotal =-16628.987 grad(E)=17.502 E(BOND)=1080.971 E(ANGL)=618.001 | | E(DIHE)=2251.403 E(IMPR)=136.840 E(VDW )=1550.204 E(ELEC)=-22314.464 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=40.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14562.729 E(kin)=1917.238 temperature=128.486 | | Etotal =-16479.968 grad(E)=18.086 E(BOND)=1058.231 E(ANGL)=643.767 | | E(DIHE)=2260.854 E(IMPR)=143.126 E(VDW )=1466.709 E(ELEC)=-22097.259 | | E(HARM)=0.000 E(CDIH)=6.631 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.417 E(kin)=28.442 temperature=1.906 | | Etotal =116.098 grad(E)=0.332 E(BOND)=30.587 E(ANGL)=23.508 | | E(DIHE)=5.952 E(IMPR)=7.686 E(VDW )=26.280 E(ELEC)=85.618 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=3.165 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14788.265 E(kin)=1866.614 temperature=125.093 | | Etotal =-16654.879 grad(E)=17.445 E(BOND)=1090.541 E(ANGL)=588.315 | | E(DIHE)=2263.728 E(IMPR)=138.350 E(VDW )=1693.486 E(ELEC)=-22470.572 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=32.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14775.192 E(kin)=1871.794 temperature=125.440 | | Etotal =-16646.985 grad(E)=17.614 E(BOND)=1050.856 E(ANGL)=609.073 | | E(DIHE)=2255.025 E(IMPR)=135.892 E(VDW )=1648.735 E(ELEC)=-22391.625 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=36.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.683 E(kin)=11.799 temperature=0.791 | | Etotal =13.385 grad(E)=0.118 E(BOND)=24.822 E(ANGL)=11.900 | | E(DIHE)=3.110 E(IMPR)=3.190 E(VDW )=30.728 E(ELEC)=38.952 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14668.960 E(kin)=1894.516 temperature=126.963 | | Etotal =-16563.476 grad(E)=17.850 E(BOND)=1054.544 E(ANGL)=626.420 | | E(DIHE)=2257.939 E(IMPR)=139.509 E(VDW )=1557.722 E(ELEC)=-22244.442 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=37.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.032 E(kin)=31.471 temperature=2.109 | | Etotal =117.485 grad(E)=0.343 E(BOND)=28.097 E(ANGL)=25.457 | | E(DIHE)=5.572 E(IMPR)=6.907 E(VDW )=95.398 E(ELEC)=161.514 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14785.839 E(kin)=1887.205 temperature=126.473 | | Etotal =-16673.043 grad(E)=17.411 E(BOND)=1051.484 E(ANGL)=590.158 | | E(DIHE)=2265.784 E(IMPR)=129.557 E(VDW )=1553.191 E(ELEC)=-22306.710 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=38.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14789.052 E(kin)=1865.569 temperature=125.023 | | Etotal =-16654.621 grad(E)=17.579 E(BOND)=1042.861 E(ANGL)=603.763 | | E(DIHE)=2258.437 E(IMPR)=132.070 E(VDW )=1617.893 E(ELEC)=-22356.071 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=39.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.063 E(kin)=16.403 temperature=1.099 | | Etotal =18.173 grad(E)=0.227 E(BOND)=25.456 E(ANGL)=15.705 | | E(DIHE)=3.922 E(IMPR)=4.036 E(VDW )=51.281 E(ELEC)=59.486 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14708.991 E(kin)=1884.867 temperature=126.316 | | Etotal =-16593.858 grad(E)=17.760 E(BOND)=1050.649 E(ANGL)=618.868 | | E(DIHE)=2258.105 E(IMPR)=137.029 E(VDW )=1577.779 E(ELEC)=-22281.652 | | E(HARM)=0.000 E(CDIH)=7.238 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.889 E(kin)=30.597 temperature=2.050 | | Etotal =105.631 grad(E)=0.335 E(BOND)=27.796 E(ANGL)=25.066 | | E(DIHE)=5.087 E(IMPR)=7.038 E(VDW )=88.025 E(ELEC)=146.081 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14810.566 E(kin)=1873.528 temperature=125.556 | | Etotal =-16684.093 grad(E)=17.603 E(BOND)=1067.240 E(ANGL)=613.433 | | E(DIHE)=2262.897 E(IMPR)=139.024 E(VDW )=1574.383 E(ELEC)=-22380.882 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=33.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14788.142 E(kin)=1868.253 temperature=125.203 | | Etotal =-16656.395 grad(E)=17.583 E(BOND)=1043.895 E(ANGL)=608.758 | | E(DIHE)=2260.655 E(IMPR)=132.170 E(VDW )=1597.043 E(ELEC)=-22342.461 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=36.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.737 E(kin)=13.434 temperature=0.900 | | Etotal =17.795 grad(E)=0.187 E(BOND)=23.151 E(ANGL)=13.256 | | E(DIHE)=3.976 E(IMPR)=5.676 E(VDW )=18.645 E(ELEC)=30.931 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14728.779 E(kin)=1880.713 temperature=126.038 | | Etotal =-16609.492 grad(E)=17.716 E(BOND)=1048.961 E(ANGL)=616.340 | | E(DIHE)=2258.742 E(IMPR)=135.815 E(VDW )=1582.595 E(ELEC)=-22296.854 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=37.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.674 E(kin)=28.266 temperature=1.894 | | Etotal =95.817 grad(E)=0.314 E(BOND)=26.870 E(ANGL)=23.116 | | E(DIHE)=4.958 E(IMPR)=7.045 E(VDW )=77.251 E(ELEC)=130.144 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=3.111 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.01006 -0.01293 -0.00639 ang. mom. [amu A/ps] : -59321.11316 104891.63656 31542.48428 kin. ener. [Kcal/mol] : 0.09249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-15197.766 E(kin)=1466.133 temperature=98.254 | | Etotal =-16663.899 grad(E)=17.724 E(BOND)=1067.240 E(ANGL)=633.627 | | E(DIHE)=2262.897 E(IMPR)=139.024 E(VDW )=1574.383 E(ELEC)=-22380.882 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=33.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15553.197 E(kin)=1507.382 temperature=101.019 | | Etotal =-17060.579 grad(E)=15.967 E(BOND)=991.916 E(ANGL)=540.796 | | E(DIHE)=2255.391 E(IMPR)=123.474 E(VDW )=1600.654 E(ELEC)=-22617.136 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=40.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15409.158 E(kin)=1535.963 temperature=102.934 | | Etotal =-16945.121 grad(E)=16.329 E(BOND)=979.941 E(ANGL)=558.812 | | E(DIHE)=2256.293 E(IMPR)=125.295 E(VDW )=1586.777 E(ELEC)=-22494.655 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=36.695 | | 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)=108.225 E(kin)=23.470 temperature=1.573 | | Etotal =94.576 grad(E)=0.388 E(BOND)=27.222 E(ANGL)=23.014 | | E(DIHE)=4.201 E(IMPR)=6.709 E(VDW )=11.691 E(ELEC)=74.728 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15620.065 E(kin)=1497.431 temperature=100.352 | | Etotal =-17117.496 grad(E)=15.793 E(BOND)=1011.870 E(ANGL)=509.311 | | E(DIHE)=2256.631 E(IMPR)=121.146 E(VDW )=1714.126 E(ELEC)=-22775.091 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=36.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15585.904 E(kin)=1499.997 temperature=100.524 | | Etotal =-17085.901 grad(E)=15.894 E(BOND)=959.767 E(ANGL)=531.444 | | E(DIHE)=2254.074 E(IMPR)=118.802 E(VDW )=1670.669 E(ELEC)=-22666.207 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=38.381 | | 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)=19.496 E(kin)=11.248 temperature=0.754 | | Etotal =23.066 grad(E)=0.193 E(BOND)=23.377 E(ANGL)=14.794 | | E(DIHE)=3.772 E(IMPR)=3.694 E(VDW )=34.835 E(ELEC)=51.928 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15497.531 E(kin)=1517.980 temperature=101.729 | | Etotal =-17015.511 grad(E)=16.111 E(BOND)=969.854 E(ANGL)=545.128 | | E(DIHE)=2255.183 E(IMPR)=122.048 E(VDW )=1628.723 E(ELEC)=-22580.431 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=37.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.712 E(kin)=25.730 temperature=1.724 | | Etotal =98.453 grad(E)=0.376 E(BOND)=27.304 E(ANGL)=23.696 | | E(DIHE)=4.144 E(IMPR)=6.314 E(VDW )=49.341 E(ELEC)=107.228 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=3.264 | | 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 663636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15657.327 E(kin)=1477.026 temperature=98.984 | | Etotal =-17134.353 grad(E)=15.729 E(BOND)=981.998 E(ANGL)=538.527 | | E(DIHE)=2242.518 E(IMPR)=113.616 E(VDW )=1643.454 E(ELEC)=-22693.660 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=31.839 | | 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)=-15638.491 E(kin)=1496.378 temperature=100.281 | | Etotal =-17134.869 grad(E)=15.748 E(BOND)=959.727 E(ANGL)=530.235 | | E(DIHE)=2245.805 E(IMPR)=114.886 E(VDW )=1675.913 E(ELEC)=-22704.686 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=36.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.918 E(kin)=9.359 temperature=0.627 | | Etotal =14.108 grad(E)=0.089 E(BOND)=22.603 E(ANGL)=8.205 | | E(DIHE)=4.177 E(IMPR)=5.578 E(VDW )=30.307 E(ELEC)=31.691 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=1.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15544.518 E(kin)=1510.779 temperature=101.246 | | Etotal =-17055.297 grad(E)=15.990 E(BOND)=966.479 E(ANGL)=540.164 | | E(DIHE)=2252.057 E(IMPR)=119.661 E(VDW )=1644.453 E(ELEC)=-22621.849 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=37.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.048 E(kin)=23.964 temperature=1.606 | | Etotal =98.459 grad(E)=0.355 E(BOND)=26.269 E(ANGL)=21.120 | | E(DIHE)=6.067 E(IMPR)=6.953 E(VDW )=49.235 E(ELEC)=106.916 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15643.940 E(kin)=1492.845 temperature=100.044 | | Etotal =-17136.785 grad(E)=15.691 E(BOND)=974.942 E(ANGL)=524.102 | | E(DIHE)=2256.528 E(IMPR)=120.839 E(VDW )=1644.929 E(ELEC)=-22699.018 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=32.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15636.511 E(kin)=1490.848 temperature=99.911 | | Etotal =-17127.359 grad(E)=15.738 E(BOND)=952.609 E(ANGL)=533.524 | | E(DIHE)=2254.432 E(IMPR)=118.483 E(VDW )=1599.717 E(ELEC)=-22628.355 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=36.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.879 E(kin)=10.796 temperature=0.724 | | Etotal =10.598 grad(E)=0.063 E(BOND)=25.273 E(ANGL)=9.899 | | E(DIHE)=5.047 E(IMPR)=6.906 E(VDW )=24.183 E(ELEC)=38.676 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15567.516 E(kin)=1505.796 temperature=100.912 | | Etotal =-17073.312 grad(E)=15.927 E(BOND)=963.011 E(ANGL)=538.504 | | E(DIHE)=2252.651 E(IMPR)=119.366 E(VDW )=1633.269 E(ELEC)=-22623.476 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=36.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.984 E(kin)=23.115 temperature=1.549 | | Etotal =90.953 grad(E)=0.328 E(BOND)=26.708 E(ANGL)=19.165 | | E(DIHE)=5.919 E(IMPR)=6.960 E(VDW )=48.368 E(ELEC)=94.632 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=2.786 | | 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] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00125 -0.00251 0.01522 ang. mom. [amu A/ps] : 2475.41893 10973.50879 1355.16301 kin. ener. [Kcal/mol] : 0.07166 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-16011.532 E(kin)=1125.253 temperature=75.410 | | Etotal =-17136.785 grad(E)=15.691 E(BOND)=974.942 E(ANGL)=524.102 | | E(DIHE)=2256.528 E(IMPR)=120.839 E(VDW )=1644.929 E(ELEC)=-22699.018 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=32.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16372.487 E(kin)=1152.106 temperature=77.210 | | Etotal =-17524.593 grad(E)=13.743 E(BOND)=881.958 E(ANGL)=431.120 | | E(DIHE)=2250.693 E(IMPR)=104.399 E(VDW )=1636.510 E(ELEC)=-22869.372 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=33.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16247.853 E(kin)=1163.361 temperature=77.964 | | Etotal =-17411.214 grad(E)=14.240 E(BOND)=884.591 E(ANGL)=467.248 | | E(DIHE)=2257.592 E(IMPR)=103.516 E(VDW )=1618.904 E(ELEC)=-22783.008 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.737 E(kin)=28.196 temperature=1.890 | | Etotal =90.090 grad(E)=0.396 E(BOND)=25.740 E(ANGL)=18.683 | | E(DIHE)=4.468 E(IMPR)=5.048 E(VDW )=16.411 E(ELEC)=47.271 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16453.134 E(kin)=1126.279 temperature=75.479 | | Etotal =-17579.413 grad(E)=13.512 E(BOND)=908.530 E(ANGL)=431.044 | | E(DIHE)=2245.957 E(IMPR)=105.506 E(VDW )=1726.243 E(ELEC)=-23038.785 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=35.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16420.693 E(kin)=1128.231 temperature=75.609 | | Etotal =-17548.923 grad(E)=13.736 E(BOND)=873.367 E(ANGL)=450.691 | | E(DIHE)=2242.351 E(IMPR)=100.391 E(VDW )=1701.030 E(ELEC)=-22959.550 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=37.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.175 E(kin)=11.199 temperature=0.750 | | Etotal =20.071 grad(E)=0.173 E(BOND)=18.329 E(ANGL)=7.978 | | E(DIHE)=2.457 E(IMPR)=2.450 E(VDW )=23.467 E(ELEC)=44.251 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=1.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16334.273 E(kin)=1145.796 temperature=76.787 | | Etotal =-17480.069 grad(E)=13.988 E(BOND)=878.979 E(ANGL)=458.969 | | E(DIHE)=2249.972 E(IMPR)=101.953 E(VDW )=1659.967 E(ELEC)=-22871.279 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=35.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.959 E(kin)=27.726 temperature=1.858 | | Etotal =94.871 grad(E)=0.396 E(BOND)=23.038 E(ANGL)=16.580 | | E(DIHE)=8.430 E(IMPR)=4.264 E(VDW )=45.784 E(ELEC)=99.439 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16454.270 E(kin)=1125.001 temperature=75.393 | | Etotal =-17579.271 grad(E)=13.669 E(BOND)=878.681 E(ANGL)=448.704 | | E(DIHE)=2246.513 E(IMPR)=101.145 E(VDW )=1752.288 E(ELEC)=-23045.066 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=34.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16458.633 E(kin)=1119.583 temperature=75.030 | | Etotal =-17578.216 grad(E)=13.622 E(BOND)=866.386 E(ANGL)=439.498 | | E(DIHE)=2245.159 E(IMPR)=103.761 E(VDW )=1746.617 E(ELEC)=-23021.145 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=34.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.095 E(kin)=10.335 temperature=0.693 | | Etotal =10.683 grad(E)=0.211 E(BOND)=19.469 E(ANGL)=8.537 | | E(DIHE)=1.912 E(IMPR)=3.942 E(VDW )=7.398 E(ELEC)=18.704 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=2.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16375.726 E(kin)=1137.058 temperature=76.201 | | Etotal =-17512.785 grad(E)=13.866 E(BOND)=874.781 E(ANGL)=452.479 | | E(DIHE)=2248.367 E(IMPR)=102.556 E(VDW )=1688.851 E(ELEC)=-22921.234 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=35.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.766 E(kin)=26.473 temperature=1.774 | | Etotal =90.438 grad(E)=0.386 E(BOND)=22.703 E(ANGL)=17.082 | | E(DIHE)=7.331 E(IMPR)=4.246 E(VDW )=55.535 E(ELEC)=108.166 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 668480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16441.193 E(kin)=1094.636 temperature=73.358 | | Etotal =-17535.829 grad(E)=13.987 E(BOND)=900.161 E(ANGL)=475.001 | | E(DIHE)=2247.752 E(IMPR)=98.502 E(VDW )=1731.533 E(ELEC)=-23026.066 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=30.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16451.034 E(kin)=1117.044 temperature=74.860 | | Etotal =-17568.078 grad(E)=13.643 E(BOND)=865.937 E(ANGL)=447.675 | | E(DIHE)=2245.368 E(IMPR)=103.323 E(VDW )=1728.098 E(ELEC)=-22999.391 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=34.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.227 E(kin)=10.760 temperature=0.721 | | Etotal =11.900 grad(E)=0.209 E(BOND)=18.970 E(ANGL)=8.532 | | E(DIHE)=3.110 E(IMPR)=3.913 E(VDW )=13.986 E(ELEC)=20.929 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16394.553 E(kin)=1132.055 temperature=75.866 | | Etotal =-17526.608 grad(E)=13.810 E(BOND)=872.570 E(ANGL)=451.278 | | E(DIHE)=2247.618 E(IMPR)=102.748 E(VDW )=1698.662 E(ELEC)=-22940.774 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=35.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.972 E(kin)=25.093 temperature=1.682 | | Etotal =82.115 grad(E)=0.364 E(BOND)=22.163 E(ANGL)=15.536 | | E(DIHE)=6.664 E(IMPR)=4.178 E(VDW )=51.486 E(ELEC)=100.148 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : -0.00632 -0.00307 -0.01240 ang. mom. [amu A/ps] : 59848.78634 27946.36056 -40568.20011 kin. ener. [Kcal/mol] : 0.06077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-16786.806 E(kin)=749.023 temperature=50.197 | | Etotal =-17535.829 grad(E)=13.987 E(BOND)=900.161 E(ANGL)=475.001 | | E(DIHE)=2247.752 E(IMPR)=98.502 E(VDW )=1731.533 E(ELEC)=-23026.066 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=30.391 | | 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 669743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17195.849 E(kin)=763.981 temperature=51.199 | | Etotal =-17959.830 grad(E)=11.265 E(BOND)=806.569 E(ANGL)=370.252 | | E(DIHE)=2245.395 E(IMPR)=87.041 E(VDW )=1764.142 E(ELEC)=-23271.630 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=33.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17055.095 E(kin)=795.817 temperature=53.332 | | Etotal =-17850.912 grad(E)=11.857 E(BOND)=797.656 E(ANGL)=390.433 | | E(DIHE)=2246.137 E(IMPR)=86.953 E(VDW )=1719.844 E(ELEC)=-23132.887 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=35.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.815 E(kin)=32.415 temperature=2.172 | | Etotal =100.862 grad(E)=0.581 E(BOND)=26.392 E(ANGL)=19.871 | | E(DIHE)=3.848 E(IMPR)=3.605 E(VDW )=22.253 E(ELEC)=78.996 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=2.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17255.713 E(kin)=749.224 temperature=50.210 | | Etotal =-18004.937 grad(E)=11.004 E(BOND)=813.098 E(ANGL)=350.515 | | E(DIHE)=2243.477 E(IMPR)=91.350 E(VDW )=1811.242 E(ELEC)=-23354.552 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=33.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17237.634 E(kin)=752.932 temperature=50.458 | | Etotal =-17990.566 grad(E)=11.220 E(BOND)=785.237 E(ANGL)=367.981 | | E(DIHE)=2242.163 E(IMPR)=85.479 E(VDW )=1795.870 E(ELEC)=-23306.460 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=33.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.302 E(kin)=11.456 temperature=0.768 | | Etotal =15.307 grad(E)=0.252 E(BOND)=20.031 E(ANGL)=8.743 | | E(DIHE)=1.761 E(IMPR)=3.474 E(VDW )=10.982 E(ELEC)=25.478 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=2.132 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17146.365 E(kin)=774.374 temperature=51.895 | | Etotal =-17920.739 grad(E)=11.539 E(BOND)=791.446 E(ANGL)=379.207 | | E(DIHE)=2244.150 E(IMPR)=86.216 E(VDW )=1757.857 E(ELEC)=-23219.674 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=34.277 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.976 E(kin)=32.416 temperature=2.172 | | Etotal =100.397 grad(E)=0.549 E(BOND)=24.237 E(ANGL)=19.018 | | E(DIHE)=3.592 E(IMPR)=3.616 E(VDW )=41.868 E(ELEC)=104.770 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.380 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17257.590 E(kin)=749.217 temperature=50.209 | | Etotal =-18006.807 grad(E)=11.132 E(BOND)=784.245 E(ANGL)=360.296 | | E(DIHE)=2246.461 E(IMPR)=85.356 E(VDW )=1771.658 E(ELEC)=-23293.882 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=31.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17258.643 E(kin)=746.538 temperature=50.030 | | Etotal =-18005.180 grad(E)=11.158 E(BOND)=781.704 E(ANGL)=367.542 | | E(DIHE)=2241.119 E(IMPR)=85.229 E(VDW )=1809.392 E(ELEC)=-23330.314 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=33.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.439 E(kin)=7.625 temperature=0.511 | | Etotal =7.568 grad(E)=0.145 E(BOND)=17.097 E(ANGL)=6.420 | | E(DIHE)=1.875 E(IMPR)=2.711 E(VDW )=15.711 E(ELEC)=21.015 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17183.791 E(kin)=765.095 temperature=51.274 | | Etotal =-17948.886 grad(E)=11.412 E(BOND)=788.199 E(ANGL)=375.319 | | E(DIHE)=2243.140 E(IMPR)=85.887 E(VDW )=1775.035 E(ELEC)=-23256.554 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=34.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.140 E(kin)=29.868 temperature=2.002 | | Etotal =91.232 grad(E)=0.490 E(BOND)=22.587 E(ANGL)=16.884 | | E(DIHE)=3.437 E(IMPR)=3.374 E(VDW )=42.908 E(ELEC)=100.922 | | E(HARM)=0.000 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=2.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17239.888 E(kin)=727.850 temperature=48.778 | | Etotal =-17967.738 grad(E)=11.610 E(BOND)=806.130 E(ANGL)=394.448 | | E(DIHE)=2246.013 E(IMPR)=88.548 E(VDW )=1765.372 E(ELEC)=-23306.119 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=30.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17256.388 E(kin)=743.691 temperature=49.839 | | Etotal =-18000.079 grad(E)=11.176 E(BOND)=779.039 E(ANGL)=371.772 | | E(DIHE)=2248.739 E(IMPR)=83.234 E(VDW )=1763.293 E(ELEC)=-23284.766 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=33.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.539 E(kin)=6.438 temperature=0.431 | | Etotal =10.233 grad(E)=0.117 E(BOND)=17.889 E(ANGL)=8.060 | | E(DIHE)=2.648 E(IMPR)=3.035 E(VDW )=14.440 E(ELEC)=19.402 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17201.940 E(kin)=759.744 temperature=50.915 | | Etotal =-17961.684 grad(E)=11.353 E(BOND)=785.909 E(ANGL)=374.432 | | E(DIHE)=2244.539 E(IMPR)=85.224 E(VDW )=1772.100 E(ELEC)=-23263.607 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=33.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.242 E(kin)=27.665 temperature=1.854 | | Etotal =82.219 grad(E)=0.441 E(BOND)=21.871 E(ANGL)=15.245 | | E(DIHE)=4.061 E(IMPR)=3.487 E(VDW )=38.194 E(ELEC)=88.782 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 velocity [A/ps] : 0.00160 -0.00460 0.00189 ang. mom. [amu A/ps] : 45205.41947 6876.93793 -41119.76518 kin. ener. [Kcal/mol] : 0.00817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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)=-17598.071 E(kin)=369.667 temperature=24.774 | | Etotal =-17967.738 grad(E)=11.610 E(BOND)=806.130 E(ANGL)=394.448 | | E(DIHE)=2246.013 E(IMPR)=88.548 E(VDW )=1765.372 E(ELEC)=-23306.119 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=30.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18000.096 E(kin)=386.133 temperature=25.877 | | Etotal =-18386.229 grad(E)=8.115 E(BOND)=700.421 E(ANGL)=297.602 | | E(DIHE)=2240.487 E(IMPR)=71.501 E(VDW )=1766.071 E(ELEC)=-23498.388 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=30.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17859.394 E(kin)=422.099 temperature=28.287 | | Etotal =-18281.493 grad(E)=8.679 E(BOND)=704.302 E(ANGL)=312.053 | | E(DIHE)=2242.261 E(IMPR)=75.145 E(VDW )=1750.644 E(ELEC)=-23402.865 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=31.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.428 E(kin)=30.218 temperature=2.025 | | Etotal =97.263 grad(E)=0.758 E(BOND)=18.443 E(ANGL)=18.838 | | E(DIHE)=1.802 E(IMPR)=4.464 E(VDW )=5.708 E(ELEC)=64.771 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=0.996 | | 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 672929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18051.397 E(kin)=375.512 temperature=25.165 | | Etotal =-18426.909 grad(E)=7.615 E(BOND)=712.288 E(ANGL)=278.560 | | E(DIHE)=2240.028 E(IMPR)=68.756 E(VDW )=1888.782 E(ELEC)=-23652.671 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=31.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18031.374 E(kin)=378.924 temperature=25.394 | | Etotal =-18410.298 grad(E)=7.844 E(BOND)=693.277 E(ANGL)=289.497 | | E(DIHE)=2238.859 E(IMPR)=69.398 E(VDW )=1853.848 E(ELEC)=-23592.557 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=32.103 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.128 E(kin)=8.493 temperature=0.569 | | Etotal =13.864 grad(E)=0.306 E(BOND)=13.249 E(ANGL)=6.851 | | E(DIHE)=1.603 E(IMPR)=2.105 E(VDW )=39.592 E(ELEC)=52.078 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=1.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17945.384 E(kin)=400.511 temperature=26.841 | | Etotal =-18345.896 grad(E)=8.262 E(BOND)=698.790 E(ANGL)=300.775 | | E(DIHE)=2240.560 E(IMPR)=72.271 E(VDW )=1802.246 E(ELEC)=-23497.711 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=31.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.872 E(kin)=30.962 temperature=2.075 | | Etotal =94.730 grad(E)=0.713 E(BOND)=16.977 E(ANGL)=18.113 | | E(DIHE)=2.409 E(IMPR)=4.521 E(VDW )=58.845 E(ELEC)=111.577 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.129 | | 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 673698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18053.262 E(kin)=379.795 temperature=25.452 | | Etotal =-18433.058 grad(E)=7.634 E(BOND)=697.681 E(ANGL)=284.066 | | E(DIHE)=2234.027 E(IMPR)=66.852 E(VDW )=1864.421 E(ELEC)=-23618.300 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=32.883 | | 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)=-18055.363 E(kin)=373.431 temperature=25.026 | | Etotal =-18428.794 grad(E)=7.730 E(BOND)=693.895 E(ANGL)=285.151 | | E(DIHE)=2236.233 E(IMPR)=68.473 E(VDW )=1886.242 E(ELEC)=-23636.353 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=32.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.633 E(kin)=5.583 temperature=0.374 | | Etotal =5.798 grad(E)=0.158 E(BOND)=12.113 E(ANGL)=4.706 | | E(DIHE)=2.075 E(IMPR)=1.877 E(VDW )=10.098 E(ELEC)=16.288 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17982.044 E(kin)=391.485 temperature=26.236 | | Etotal =-18373.528 grad(E)=8.085 E(BOND)=697.158 E(ANGL)=295.567 | | E(DIHE)=2239.118 E(IMPR)=71.005 E(VDW )=1830.245 E(ELEC)=-23543.925 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=32.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.214 E(kin)=28.503 temperature=1.910 | | Etotal =86.723 grad(E)=0.641 E(BOND)=15.697 E(ANGL)=16.744 | | E(DIHE)=3.077 E(IMPR)=4.243 E(VDW )=62.533 E(ELEC)=112.515 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=1.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18027.250 E(kin)=364.838 temperature=24.450 | | Etotal =-18392.088 grad(E)=8.147 E(BOND)=701.736 E(ANGL)=303.409 | | E(DIHE)=2232.853 E(IMPR)=72.133 E(VDW )=1820.145 E(ELEC)=-23558.625 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=31.597 | | 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)=-18045.489 E(kin)=369.747 temperature=24.779 | | Etotal =-18415.236 grad(E)=7.781 E(BOND)=690.477 E(ANGL)=289.583 | | E(DIHE)=2235.431 E(IMPR)=68.284 E(VDW )=1839.895 E(ELEC)=-23577.345 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=33.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.411 E(kin)=4.269 temperature=0.286 | | Etotal =11.630 grad(E)=0.133 E(BOND)=12.524 E(ANGL)=5.695 | | E(DIHE)=1.110 E(IMPR)=1.802 E(VDW )=16.978 E(ELEC)=25.039 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=1.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17997.905 E(kin)=386.050 temperature=25.872 | | Etotal =-18383.955 grad(E)=8.009 E(BOND)=695.488 E(ANGL)=294.071 | | E(DIHE)=2238.196 E(IMPR)=70.325 E(VDW )=1832.657 E(ELEC)=-23552.280 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=32.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.098 E(kin)=26.505 temperature=1.776 | | Etotal =77.464 grad(E)=0.574 E(BOND)=15.244 E(ANGL)=15.003 | | E(DIHE)=3.155 E(IMPR)=3.963 E(VDW )=54.975 E(ELEC)=99.302 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=1.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.93887 -26.32536 -0.25124 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= 15018 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18392.088 grad(E)=8.147 E(BOND)=701.736 E(ANGL)=303.409 | | E(DIHE)=2232.853 E(IMPR)=72.133 E(VDW )=1820.145 E(ELEC)=-23558.625 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=31.597 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18400.092 grad(E)=7.863 E(BOND)=698.021 E(ANGL)=299.874 | | E(DIHE)=2232.875 E(IMPR)=71.542 E(VDW )=1820.046 E(ELEC)=-23558.687 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=31.595 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18459.279 grad(E)=5.505 E(BOND)=669.586 E(ANGL)=274.275 | | E(DIHE)=2233.133 E(IMPR)=67.649 E(VDW )=1819.249 E(ELEC)=-23559.244 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=31.580 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18508.313 grad(E)=4.325 E(BOND)=639.425 E(ANGL)=256.754 | | E(DIHE)=2233.957 E(IMPR)=67.662 E(VDW )=1818.165 E(ELEC)=-23560.417 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=31.564 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18524.767 grad(E)=6.799 E(BOND)=619.298 E(ANGL)=250.509 | | E(DIHE)=2234.026 E(IMPR)=79.112 E(VDW )=1815.386 E(ELEC)=-23559.070 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=31.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18530.175 grad(E)=4.313 E(BOND)=624.242 E(ANGL)=252.088 | | E(DIHE)=2233.983 E(IMPR)=66.752 E(VDW )=1816.270 E(ELEC)=-23559.519 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=31.549 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18558.307 grad(E)=2.444 E(BOND)=610.586 E(ANGL)=244.526 | | E(DIHE)=2234.025 E(IMPR)=60.974 E(VDW )=1813.477 E(ELEC)=-23557.862 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=31.603 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18560.960 grad(E)=2.956 E(BOND)=608.954 E(ANGL)=243.014 | | E(DIHE)=2234.082 E(IMPR)=61.756 E(VDW )=1812.411 E(ELEC)=-23557.172 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=31.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18570.531 grad(E)=3.525 E(BOND)=604.577 E(ANGL)=238.851 | | E(DIHE)=2234.727 E(IMPR)=62.426 E(VDW )=1810.050 E(ELEC)=-23557.110 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=31.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-18571.766 grad(E)=2.528 E(BOND)=605.145 E(ANGL)=239.585 | | E(DIHE)=2234.546 E(IMPR)=59.511 E(VDW )=1810.627 E(ELEC)=-23557.126 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=31.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18582.999 grad(E)=1.914 E(BOND)=601.273 E(ANGL)=236.198 | | E(DIHE)=2234.988 E(IMPR)=58.223 E(VDW )=1808.893 E(ELEC)=-23558.542 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=31.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18585.427 grad(E)=2.746 E(BOND)=600.136 E(ANGL)=234.646 | | E(DIHE)=2235.351 E(IMPR)=60.247 E(VDW )=1807.701 E(ELEC)=-23559.573 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=31.595 | | 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= 0.0002 ----------------------- | Etotal =-18599.292 grad(E)=2.652 E(BOND)=598.295 E(ANGL)=231.699 | | E(DIHE)=2235.268 E(IMPR)=59.219 E(VDW )=1804.612 E(ELEC)=-23564.222 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=31.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18599.295 grad(E)=2.692 E(BOND)=598.319 E(ANGL)=231.686 | | E(DIHE)=2235.268 E(IMPR)=59.322 E(VDW )=1804.568 E(ELEC)=-23564.293 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=31.514 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18607.724 grad(E)=3.370 E(BOND)=599.328 E(ANGL)=230.022 | | E(DIHE)=2235.181 E(IMPR)=61.653 E(VDW )=1801.371 E(ELEC)=-23570.949 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=31.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-18609.042 grad(E)=2.356 E(BOND)=598.376 E(ANGL)=230.065 | | E(DIHE)=2235.183 E(IMPR)=58.659 E(VDW )=1802.169 E(ELEC)=-23569.169 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=31.464 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18620.508 grad(E)=1.661 E(BOND)=598.519 E(ANGL)=227.901 | | E(DIHE)=2235.183 E(IMPR)=56.679 E(VDW )=1800.251 E(ELEC)=-23574.627 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=31.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18625.130 grad(E)=2.325 E(BOND)=601.812 E(ANGL)=227.217 | | E(DIHE)=2235.247 E(IMPR)=57.588 E(VDW )=1798.336 E(ELEC)=-23580.887 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=31.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-18642.516 grad(E)=2.141 E(BOND)=604.055 E(ANGL)=225.064 | | E(DIHE)=2234.934 E(IMPR)=57.470 E(VDW )=1795.623 E(ELEC)=-23595.506 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=31.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18642.723 grad(E)=2.385 E(BOND)=605.047 E(ANGL)=225.314 | | E(DIHE)=2234.911 E(IMPR)=57.975 E(VDW )=1795.380 E(ELEC)=-23597.274 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=31.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18646.864 grad(E)=4.785 E(BOND)=610.936 E(ANGL)=225.059 | | E(DIHE)=2235.280 E(IMPR)=66.210 E(VDW )=1793.817 E(ELEC)=-23614.177 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=32.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18652.679 grad(E)=2.512 E(BOND)=606.459 E(ANGL)=224.290 | | E(DIHE)=2235.086 E(IMPR)=58.242 E(VDW )=1794.268 E(ELEC)=-23606.874 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=31.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18659.147 grad(E)=2.360 E(BOND)=610.059 E(ANGL)=223.962 | | E(DIHE)=2235.015 E(IMPR)=57.791 E(VDW )=1793.803 E(ELEC)=-23615.834 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=32.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18660.049 grad(E)=1.624 E(BOND)=608.450 E(ANGL)=223.671 | | E(DIHE)=2235.022 E(IMPR)=56.498 E(VDW )=1793.860 E(ELEC)=-23613.517 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=32.081 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18664.730 grad(E)=1.190 E(BOND)=607.818 E(ANGL)=222.527 | | E(DIHE)=2234.786 E(IMPR)=55.962 E(VDW )=1793.752 E(ELEC)=-23615.526 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=32.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-18666.452 grad(E)=1.746 E(BOND)=608.126 E(ANGL)=221.872 | | E(DIHE)=2234.563 E(IMPR)=56.959 E(VDW )=1793.718 E(ELEC)=-23617.686 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=32.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18673.368 grad(E)=1.973 E(BOND)=606.186 E(ANGL)=220.921 | | E(DIHE)=2234.469 E(IMPR)=56.779 E(VDW )=1794.171 E(ELEC)=-23622.000 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=32.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18673.412 grad(E)=2.139 E(BOND)=606.138 E(ANGL)=220.929 | | E(DIHE)=2234.464 E(IMPR)=57.081 E(VDW )=1794.226 E(ELEC)=-23622.372 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=32.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18680.117 grad(E)=2.032 E(BOND)=603.464 E(ANGL)=221.566 | | E(DIHE)=2234.453 E(IMPR)=56.807 E(VDW )=1795.408 E(ELEC)=-23627.887 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=32.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18680.126 grad(E)=1.958 E(BOND)=603.511 E(ANGL)=221.506 | | E(DIHE)=2234.452 E(IMPR)=56.666 E(VDW )=1795.359 E(ELEC)=-23627.692 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=32.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18686.083 grad(E)=1.629 E(BOND)=601.309 E(ANGL)=222.153 | | E(DIHE)=2234.232 E(IMPR)=56.287 E(VDW )=1796.741 E(ELEC)=-23632.817 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=32.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18686.102 grad(E)=1.723 E(BOND)=601.265 E(ANGL)=222.241 | | E(DIHE)=2234.220 E(IMPR)=56.449 E(VDW )=1796.833 E(ELEC)=-23633.123 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=32.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18689.861 grad(E)=1.655 E(BOND)=600.281 E(ANGL)=222.374 | | E(DIHE)=2233.770 E(IMPR)=56.738 E(VDW )=1798.159 E(ELEC)=-23637.208 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=32.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18689.996 grad(E)=1.369 E(BOND)=600.282 E(ANGL)=222.264 | | E(DIHE)=2233.838 E(IMPR)=56.234 E(VDW )=1797.936 E(ELEC)=-23636.569 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=32.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18693.659 grad(E)=0.973 E(BOND)=599.487 E(ANGL)=221.443 | | E(DIHE)=2233.716 E(IMPR)=55.751 E(VDW )=1798.573 E(ELEC)=-23638.748 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=32.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18694.805 grad(E)=1.382 E(BOND)=599.436 E(ANGL)=221.165 | | E(DIHE)=2233.624 E(IMPR)=56.262 E(VDW )=1799.242 E(ELEC)=-23640.818 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=32.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18701.470 grad(E)=1.023 E(BOND)=598.961 E(ANGL)=219.661 | | E(DIHE)=2233.471 E(IMPR)=55.888 E(VDW )=1800.802 E(ELEC)=-23646.606 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=32.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-18702.657 grad(E)=1.418 E(BOND)=599.857 E(ANGL)=219.536 | | E(DIHE)=2233.405 E(IMPR)=56.382 E(VDW )=1801.940 E(ELEC)=-23650.262 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=32.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-18708.193 grad(E)=2.005 E(BOND)=603.480 E(ANGL)=220.108 | | E(DIHE)=2233.573 E(IMPR)=57.298 E(VDW )=1805.273 E(ELEC)=-23663.939 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=32.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18708.722 grad(E)=1.516 E(BOND)=602.031 E(ANGL)=219.579 | | E(DIHE)=2233.514 E(IMPR)=56.465 E(VDW )=1804.440 E(ELEC)=-23660.832 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=32.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-18709.813 grad(E)=3.103 E(BOND)=605.111 E(ANGL)=219.535 | | E(DIHE)=2233.390 E(IMPR)=59.319 E(VDW )=1807.315 E(ELEC)=-23670.522 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=31.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-18712.057 grad(E)=1.563 E(BOND)=603.219 E(ANGL)=219.267 | | E(DIHE)=2233.428 E(IMPR)=56.202 E(VDW )=1805.956 E(ELEC)=-23666.169 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=32.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18715.854 grad(E)=1.201 E(BOND)=603.838 E(ANGL)=218.306 | | E(DIHE)=2233.261 E(IMPR)=55.682 E(VDW )=1807.701 E(ELEC)=-23670.763 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=31.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18715.928 grad(E)=1.371 E(BOND)=604.070 E(ANGL)=218.242 | | E(DIHE)=2233.241 E(IMPR)=55.880 E(VDW )=1807.996 E(ELEC)=-23671.497 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=31.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18719.418 grad(E)=1.192 E(BOND)=604.176 E(ANGL)=217.170 | | E(DIHE)=2232.961 E(IMPR)=55.656 E(VDW )=1809.717 E(ELEC)=-23675.232 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=31.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18719.525 grad(E)=1.411 E(BOND)=604.353 E(ANGL)=217.042 | | E(DIHE)=2232.909 E(IMPR)=55.944 E(VDW )=1810.092 E(ELEC)=-23676.004 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=31.920 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18722.140 grad(E)=1.643 E(BOND)=605.259 E(ANGL)=216.449 | | E(DIHE)=2232.809 E(IMPR)=56.386 E(VDW )=1812.179 E(ELEC)=-23681.218 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=31.891 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18722.350 grad(E)=1.255 E(BOND)=604.912 E(ANGL)=216.476 | | E(DIHE)=2232.825 E(IMPR)=55.806 E(VDW )=1811.714 E(ELEC)=-23680.105 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18725.266 grad(E)=1.001 E(BOND)=605.270 E(ANGL)=216.251 | | E(DIHE)=2232.872 E(IMPR)=55.447 E(VDW )=1812.901 E(ELEC)=-23683.959 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=31.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-18725.567 grad(E)=1.333 E(BOND)=605.688 E(ANGL)=216.347 | | E(DIHE)=2232.905 E(IMPR)=55.764 E(VDW )=1813.452 E(ELEC)=-23685.653 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=31.850 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18728.136 grad(E)=1.588 E(BOND)=605.653 E(ANGL)=216.541 | | E(DIHE)=2232.832 E(IMPR)=56.262 E(VDW )=1815.241 E(ELEC)=-23690.606 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=31.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18728.245 grad(E)=1.303 E(BOND)=605.564 E(ANGL)=216.436 | | E(DIHE)=2232.842 E(IMPR)=55.827 E(VDW )=1814.928 E(ELEC)=-23689.777 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=31.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18731.685 grad(E)=0.818 E(BOND)=604.285 E(ANGL)=216.300 | | E(DIHE)=2232.503 E(IMPR)=55.216 E(VDW )=1816.517 E(ELEC)=-23692.451 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=31.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18732.144 grad(E)=1.044 E(BOND)=604.097 E(ANGL)=216.529 | | E(DIHE)=2232.349 E(IMPR)=55.354 E(VDW )=1817.395 E(ELEC)=-23693.841 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=31.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18735.154 grad(E)=0.781 E(BOND)=602.761 E(ANGL)=216.180 | | E(DIHE)=2232.222 E(IMPR)=55.099 E(VDW )=1819.072 E(ELEC)=-23696.157 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=31.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-18735.284 grad(E)=0.943 E(BOND)=602.668 E(ANGL)=216.263 | | E(DIHE)=2232.198 E(IMPR)=55.195 E(VDW )=1819.521 E(ELEC)=-23696.747 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=31.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-18737.412 grad(E)=1.374 E(BOND)=602.714 E(ANGL)=216.138 | | E(DIHE)=2232.171 E(IMPR)=55.760 E(VDW )=1821.180 E(ELEC)=-23701.098 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=31.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-18737.475 grad(E)=1.167 E(BOND)=602.609 E(ANGL)=216.088 | | E(DIHE)=2232.172 E(IMPR)=55.488 E(VDW )=1820.930 E(ELEC)=-23700.468 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=31.664 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18739.125 grad(E)=1.340 E(BOND)=603.261 E(ANGL)=216.573 | | E(DIHE)=2232.083 E(IMPR)=55.635 E(VDW )=1822.432 E(ELEC)=-23704.959 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=31.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-18739.232 grad(E)=1.049 E(BOND)=603.051 E(ANGL)=216.418 | | E(DIHE)=2232.098 E(IMPR)=55.328 E(VDW )=1822.126 E(ELEC)=-23704.069 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=31.683 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18741.275 grad(E)=0.740 E(BOND)=603.168 E(ANGL)=216.654 | | E(DIHE)=2232.058 E(IMPR)=55.080 E(VDW )=1823.053 E(ELEC)=-23707.078 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=31.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18741.757 grad(E)=1.031 E(BOND)=603.563 E(ANGL)=217.044 | | E(DIHE)=2232.036 E(IMPR)=55.421 E(VDW )=1823.806 E(ELEC)=-23709.407 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=31.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18743.603 grad(E)=1.392 E(BOND)=604.328 E(ANGL)=216.918 | | E(DIHE)=2232.094 E(IMPR)=55.910 E(VDW )=1825.492 E(ELEC)=-23714.032 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=31.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-18743.717 grad(E)=1.104 E(BOND)=604.072 E(ANGL)=216.867 | | E(DIHE)=2232.079 E(IMPR)=55.548 E(VDW )=1825.152 E(ELEC)=-23713.133 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=31.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18745.197 grad(E)=1.232 E(BOND)=604.964 E(ANGL)=216.367 | | E(DIHE)=2232.107 E(IMPR)=55.811 E(VDW )=1826.636 E(ELEC)=-23716.826 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=31.841 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18745.292 grad(E)=0.964 E(BOND)=604.715 E(ANGL)=216.414 | | E(DIHE)=2232.099 E(IMPR)=55.512 E(VDW )=1826.335 E(ELEC)=-23716.098 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=31.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18746.970 grad(E)=0.691 E(BOND)=605.166 E(ANGL)=216.074 | | E(DIHE)=2232.152 E(IMPR)=55.234 E(VDW )=1827.314 E(ELEC)=-23718.738 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=31.844 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-18747.290 grad(E)=0.955 E(BOND)=605.713 E(ANGL)=216.006 | | E(DIHE)=2232.192 E(IMPR)=55.396 E(VDW )=1827.990 E(ELEC)=-23720.495 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=31.854 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18748.847 grad(E)=1.222 E(BOND)=606.695 E(ANGL)=216.306 | | E(DIHE)=2232.196 E(IMPR)=55.507 E(VDW )=1829.690 E(ELEC)=-23725.160 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=31.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18748.917 grad(E)=0.999 E(BOND)=606.462 E(ANGL)=216.211 | | E(DIHE)=2232.193 E(IMPR)=55.273 E(VDW )=1829.390 E(ELEC)=-23724.360 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=31.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18750.865 grad(E)=0.720 E(BOND)=606.845 E(ANGL)=216.499 | | E(DIHE)=2232.181 E(IMPR)=54.911 E(VDW )=1830.734 E(ELEC)=-23727.857 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=31.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18750.944 grad(E)=0.862 E(BOND)=607.059 E(ANGL)=216.652 | | E(DIHE)=2232.180 E(IMPR)=54.993 E(VDW )=1831.079 E(ELEC)=-23728.717 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=31.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-18752.719 grad(E)=0.822 E(BOND)=606.342 E(ANGL)=216.330 | | E(DIHE)=2232.081 E(IMPR)=54.961 E(VDW )=1832.345 E(ELEC)=-23730.613 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=31.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18752.774 grad(E)=0.979 E(BOND)=606.274 E(ANGL)=216.322 | | E(DIHE)=2232.064 E(IMPR)=55.110 E(VDW )=1832.623 E(ELEC)=-23731.011 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=31.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18753.940 grad(E)=1.324 E(BOND)=605.206 E(ANGL)=216.219 | | E(DIHE)=2231.977 E(IMPR)=55.402 E(VDW )=1834.374 E(ELEC)=-23733.021 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=31.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-18754.117 grad(E)=0.936 E(BOND)=605.403 E(ANGL)=216.184 | | E(DIHE)=2231.997 E(IMPR)=55.007 E(VDW )=1833.896 E(ELEC)=-23732.488 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=31.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18755.678 grad(E)=0.617 E(BOND)=604.606 E(ANGL)=216.134 | | E(DIHE)=2231.987 E(IMPR)=54.806 E(VDW )=1835.221 E(ELEC)=-23734.291 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=31.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18755.804 grad(E)=0.773 E(BOND)=604.436 E(ANGL)=216.198 | | E(DIHE)=2231.990 E(IMPR)=54.949 E(VDW )=1835.731 E(ELEC)=-23734.964 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=31.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18757.287 grad(E)=0.556 E(BOND)=604.294 E(ANGL)=216.324 | | E(DIHE)=2231.836 E(IMPR)=54.812 E(VDW )=1837.177 E(ELEC)=-23737.520 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=31.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18757.424 grad(E)=0.718 E(BOND)=604.403 E(ANGL)=216.491 | | E(DIHE)=2231.780 E(IMPR)=54.914 E(VDW )=1837.785 E(ELEC)=-23738.567 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=31.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-18758.502 grad(E)=1.179 E(BOND)=604.486 E(ANGL)=216.268 | | E(DIHE)=2231.739 E(IMPR)=55.237 E(VDW )=1839.682 E(ELEC)=-23741.799 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=31.920 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18758.562 grad(E)=0.950 E(BOND)=604.405 E(ANGL)=216.271 | | E(DIHE)=2231.745 E(IMPR)=55.033 E(VDW )=1839.322 E(ELEC)=-23741.196 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=31.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18759.729 grad(E)=0.765 E(BOND)=604.531 E(ANGL)=215.921 | | E(DIHE)=2231.806 E(IMPR)=54.921 E(VDW )=1840.991 E(ELEC)=-23743.831 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=31.910 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18759.730 grad(E)=0.786 E(BOND)=604.542 E(ANGL)=215.917 | | E(DIHE)=2231.808 E(IMPR)=54.936 E(VDW )=1841.037 E(ELEC)=-23743.902 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=31.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18760.854 grad(E)=0.606 E(BOND)=604.502 E(ANGL)=215.445 | | E(DIHE)=2231.823 E(IMPR)=55.011 E(VDW )=1842.347 E(ELEC)=-23745.833 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=31.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18761.072 grad(E)=0.866 E(BOND)=604.619 E(ANGL)=215.222 | | E(DIHE)=2231.837 E(IMPR)=55.324 E(VDW )=1843.245 E(ELEC)=-23747.133 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=31.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18762.166 grad(E)=0.886 E(BOND)=605.407 E(ANGL)=214.862 | | E(DIHE)=2231.800 E(IMPR)=55.543 E(VDW )=1845.624 E(ELEC)=-23751.118 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=31.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18762.204 grad(E)=0.736 E(BOND)=605.242 E(ANGL)=214.887 | | E(DIHE)=2231.804 E(IMPR)=55.382 E(VDW )=1845.249 E(ELEC)=-23750.498 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=31.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18763.388 grad(E)=0.504 E(BOND)=605.910 E(ANGL)=214.745 | | E(DIHE)=2231.726 E(IMPR)=55.336 E(VDW )=1846.751 E(ELEC)=-23753.620 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=31.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-18763.679 grad(E)=0.693 E(BOND)=606.666 E(ANGL)=214.787 | | E(DIHE)=2231.671 E(IMPR)=55.508 E(VDW )=1847.971 E(ELEC)=-23756.108 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=31.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-18764.714 grad(E)=1.032 E(BOND)=607.126 E(ANGL)=214.680 | | E(DIHE)=2231.801 E(IMPR)=55.847 E(VDW )=1850.404 E(ELEC)=-23760.355 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=31.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-18764.760 grad(E)=0.847 E(BOND)=606.989 E(ANGL)=214.663 | | E(DIHE)=2231.777 E(IMPR)=55.673 E(VDW )=1849.983 E(ELEC)=-23759.631 | | E(HARM)=0.000 E(CDIH)=3.919 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18765.675 grad(E)=0.832 E(BOND)=607.020 E(ANGL)=214.608 | | E(DIHE)=2231.885 E(IMPR)=55.555 E(VDW )=1852.088 E(ELEC)=-23762.530 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=31.799 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-18765.697 grad(E)=0.714 E(BOND)=606.986 E(ANGL)=214.596 | | E(DIHE)=2231.870 E(IMPR)=55.484 E(VDW )=1851.806 E(ELEC)=-23762.147 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=31.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18766.728 grad(E)=0.509 E(BOND)=606.616 E(ANGL)=214.479 | | E(DIHE)=2231.910 E(IMPR)=55.317 E(VDW )=1853.089 E(ELEC)=-23763.772 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=31.767 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18767.192 grad(E)=0.714 E(BOND)=606.442 E(ANGL)=214.522 | | E(DIHE)=2231.972 E(IMPR)=55.393 E(VDW )=1854.730 E(ELEC)=-23765.806 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=31.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-18768.468 grad(E)=0.894 E(BOND)=606.723 E(ANGL)=214.857 | | E(DIHE)=2232.023 E(IMPR)=55.398 E(VDW )=1857.454 E(ELEC)=-23770.564 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=31.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-18768.496 grad(E)=0.774 E(BOND)=606.634 E(ANGL)=214.777 | | E(DIHE)=2232.013 E(IMPR)=55.310 E(VDW )=1857.100 E(ELEC)=-23769.957 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=31.648 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18769.061 grad(E)=1.315 E(BOND)=606.947 E(ANGL)=215.310 | | E(DIHE)=2231.669 E(IMPR)=55.909 E(VDW )=1859.492 E(ELEC)=-23773.989 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=31.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18769.328 grad(E)=0.793 E(BOND)=606.750 E(ANGL)=215.059 | | E(DIHE)=2231.790 E(IMPR)=55.383 E(VDW )=1858.618 E(ELEC)=-23772.535 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=31.581 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18770.304 grad(E)=0.562 E(BOND)=606.735 E(ANGL)=215.218 | | E(DIHE)=2231.500 E(IMPR)=55.351 E(VDW )=1860.129 E(ELEC)=-23774.730 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=31.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18770.335 grad(E)=0.660 E(BOND)=606.779 E(ANGL)=215.278 | | E(DIHE)=2231.442 E(IMPR)=55.434 E(VDW )=1860.450 E(ELEC)=-23775.188 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=31.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18771.215 grad(E)=0.563 E(BOND)=606.603 E(ANGL)=215.017 | | E(DIHE)=2231.406 E(IMPR)=55.364 E(VDW )=1861.769 E(ELEC)=-23776.713 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=31.417 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-18771.283 grad(E)=0.729 E(BOND)=606.605 E(ANGL)=214.967 | | E(DIHE)=2231.396 E(IMPR)=55.464 E(VDW )=1862.257 E(ELEC)=-23777.269 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=31.390 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18772.082 grad(E)=0.811 E(BOND)=606.671 E(ANGL)=214.696 | | E(DIHE)=2231.213 E(IMPR)=55.498 E(VDW )=1864.101 E(ELEC)=-23779.487 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=31.320 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18772.102 grad(E)=0.694 E(BOND)=606.637 E(ANGL)=214.716 | | E(DIHE)=2231.237 E(IMPR)=55.413 E(VDW )=1863.848 E(ELEC)=-23779.187 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=31.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18773.028 grad(E)=0.557 E(BOND)=606.788 E(ANGL)=214.825 | | E(DIHE)=2231.066 E(IMPR)=55.359 E(VDW )=1865.315 E(ELEC)=-23781.602 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=31.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18773.092 grad(E)=0.707 E(BOND)=606.914 E(ANGL)=214.907 | | E(DIHE)=2231.011 E(IMPR)=55.458 E(VDW )=1865.821 E(ELEC)=-23782.423 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=31.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18773.839 grad(E)=0.895 E(BOND)=607.316 E(ANGL)=215.470 | | E(DIHE)=2230.952 E(IMPR)=55.486 E(VDW )=1867.865 E(ELEC)=-23786.114 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=31.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18773.887 grad(E)=0.704 E(BOND)=607.200 E(ANGL)=215.335 | | E(DIHE)=2230.963 E(IMPR)=55.355 E(VDW )=1867.458 E(ELEC)=-23785.388 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=31.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18774.839 grad(E)=0.520 E(BOND)=607.436 E(ANGL)=215.418 | | E(DIHE)=2231.073 E(IMPR)=55.115 E(VDW )=1869.080 E(ELEC)=-23788.124 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=31.302 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18774.886 grad(E)=0.632 E(BOND)=607.564 E(ANGL)=215.481 | | E(DIHE)=2231.106 E(IMPR)=55.149 E(VDW )=1869.533 E(ELEC)=-23788.877 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=31.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18775.914 grad(E)=0.483 E(BOND)=607.736 E(ANGL)=215.018 | | E(DIHE)=2231.282 E(IMPR)=54.950 E(VDW )=1871.171 E(ELEC)=-23791.321 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=31.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18775.994 grad(E)=0.617 E(BOND)=607.891 E(ANGL)=214.915 | | E(DIHE)=2231.352 E(IMPR)=54.993 E(VDW )=1871.783 E(ELEC)=-23792.219 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=31.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-18776.761 grad(E)=0.994 E(BOND)=608.121 E(ANGL)=214.495 | | E(DIHE)=2231.523 E(IMPR)=55.312 E(VDW )=1873.936 E(ELEC)=-23795.547 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=31.473 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18776.821 grad(E)=0.773 E(BOND)=608.015 E(ANGL)=214.549 | | E(DIHE)=2231.485 E(IMPR)=55.127 E(VDW )=1873.474 E(ELEC)=-23794.843 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=31.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18777.546 grad(E)=0.722 E(BOND)=608.258 E(ANGL)=214.437 | | E(DIHE)=2231.544 E(IMPR)=55.147 E(VDW )=1875.195 E(ELEC)=-23797.567 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=31.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18777.558 grad(E)=0.637 E(BOND)=608.213 E(ANGL)=214.438 | | E(DIHE)=2231.537 E(IMPR)=55.087 E(VDW )=1875.005 E(ELEC)=-23797.269 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=31.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18778.329 grad(E)=0.471 E(BOND)=608.186 E(ANGL)=214.444 | | E(DIHE)=2231.533 E(IMPR)=54.980 E(VDW )=1876.037 E(ELEC)=-23798.971 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=31.602 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-18778.680 grad(E)=0.689 E(BOND)=608.372 E(ANGL)=214.597 | | E(DIHE)=2231.534 E(IMPR)=55.051 E(VDW )=1877.366 E(ELEC)=-23801.125 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=31.679 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18779.182 grad(E)=1.233 E(BOND)=608.445 E(ANGL)=214.183 | | E(DIHE)=2231.489 E(IMPR)=55.567 E(VDW )=1879.556 E(ELEC)=-23804.172 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=31.804 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-18779.403 grad(E)=0.754 E(BOND)=608.350 E(ANGL)=214.285 | | E(DIHE)=2231.503 E(IMPR)=55.115 E(VDW )=1878.770 E(ELEC)=-23803.092 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=31.759 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18780.280 grad(E)=0.486 E(BOND)=608.249 E(ANGL)=213.731 | | E(DIHE)=2231.473 E(IMPR)=55.002 E(VDW )=1880.176 E(ELEC)=-23804.741 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18780.322 grad(E)=0.579 E(BOND)=608.284 E(ANGL)=213.622 | | E(DIHE)=2231.467 E(IMPR)=55.050 E(VDW )=1880.561 E(ELEC)=-23805.186 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=31.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18781.033 grad(E)=0.508 E(BOND)=608.027 E(ANGL)=213.398 | | E(DIHE)=2231.437 E(IMPR)=54.979 E(VDW )=1881.585 E(ELEC)=-23806.325 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=31.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18781.104 grad(E)=0.682 E(BOND)=607.980 E(ANGL)=213.338 | | E(DIHE)=2231.426 E(IMPR)=55.071 E(VDW )=1882.030 E(ELEC)=-23806.813 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=31.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18781.818 grad(E)=0.609 E(BOND)=607.951 E(ANGL)=213.330 | | E(DIHE)=2231.428 E(IMPR)=54.922 E(VDW )=1883.512 E(ELEC)=-23808.797 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=31.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18781.824 grad(E)=0.558 E(BOND)=607.938 E(ANGL)=213.321 | | E(DIHE)=2231.427 E(IMPR)=54.899 E(VDW )=1883.393 E(ELEC)=-23808.640 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=31.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18782.533 grad(E)=0.400 E(BOND)=607.977 E(ANGL)=213.314 | | E(DIHE)=2231.464 E(IMPR)=54.883 E(VDW )=1884.250 E(ELEC)=-23810.294 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=31.872 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-18782.743 grad(E)=0.566 E(BOND)=608.174 E(ANGL)=213.409 | | E(DIHE)=2231.504 E(IMPR)=55.006 E(VDW )=1885.044 E(ELEC)=-23811.802 | | E(HARM)=0.000 E(CDIH)=4.055 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-18783.417 grad(E)=0.855 E(BOND)=608.239 E(ANGL)=213.683 | | E(DIHE)=2231.557 E(IMPR)=55.217 E(VDW )=1886.539 E(ELEC)=-23814.490 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=31.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18783.469 grad(E)=0.666 E(BOND)=608.178 E(ANGL)=213.593 | | E(DIHE)=2231.545 E(IMPR)=55.068 E(VDW )=1886.220 E(ELEC)=-23813.925 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18784.011 grad(E)=0.803 E(BOND)=608.186 E(ANGL)=213.779 | | E(DIHE)=2231.468 E(IMPR)=55.078 E(VDW )=1887.364 E(ELEC)=-23815.645 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=31.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18784.048 grad(E)=0.625 E(BOND)=608.156 E(ANGL)=213.722 | | E(DIHE)=2231.483 E(IMPR)=54.983 E(VDW )=1887.132 E(ELEC)=-23815.300 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=31.767 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18784.699 grad(E)=0.434 E(BOND)=608.198 E(ANGL)=213.756 | | E(DIHE)=2231.448 E(IMPR)=54.817 E(VDW )=1887.944 E(ELEC)=-23816.594 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=31.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18784.769 grad(E)=0.557 E(BOND)=608.274 E(ANGL)=213.812 | | E(DIHE)=2231.435 E(IMPR)=54.858 E(VDW )=1888.315 E(ELEC)=-23817.177 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=31.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18785.434 grad(E)=0.543 E(BOND)=608.673 E(ANGL)=213.790 | | E(DIHE)=2231.462 E(IMPR)=54.873 E(VDW )=1889.268 E(ELEC)=-23819.223 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=31.602 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18785.448 grad(E)=0.629 E(BOND)=608.767 E(ANGL)=213.804 | | E(DIHE)=2231.468 E(IMPR)=54.926 E(VDW )=1889.434 E(ELEC)=-23819.574 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=31.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18785.941 grad(E)=0.743 E(BOND)=609.306 E(ANGL)=213.947 | | E(DIHE)=2231.379 E(IMPR)=55.073 E(VDW )=1890.622 E(ELEC)=-23821.941 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=31.551 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18785.981 grad(E)=0.568 E(BOND)=609.163 E(ANGL)=213.897 | | E(DIHE)=2231.398 E(IMPR)=54.946 E(VDW )=1890.364 E(ELEC)=-23821.432 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=31.559 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18786.582 grad(E)=0.403 E(BOND)=609.177 E(ANGL)=213.949 | | E(DIHE)=2231.342 E(IMPR)=54.933 E(VDW )=1891.123 E(ELEC)=-23822.699 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=31.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18786.690 grad(E)=0.547 E(BOND)=609.271 E(ANGL)=214.039 | | E(DIHE)=2231.309 E(IMPR)=55.037 E(VDW )=1891.616 E(ELEC)=-23823.508 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=31.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18787.272 grad(E)=0.678 E(BOND)=609.021 E(ANGL)=213.865 | | E(DIHE)=2231.338 E(IMPR)=55.081 E(VDW )=1892.892 E(ELEC)=-23825.026 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=31.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18787.280 grad(E)=0.604 E(BOND)=609.032 E(ANGL)=213.873 | | E(DIHE)=2231.334 E(IMPR)=55.035 E(VDW )=1892.756 E(ELEC)=-23824.867 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=31.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18787.936 grad(E)=0.458 E(BOND)=608.906 E(ANGL)=213.610 | | E(DIHE)=2231.235 E(IMPR)=54.812 E(VDW )=1893.905 E(ELEC)=-23826.032 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=31.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18787.945 grad(E)=0.511 E(BOND)=608.911 E(ANGL)=213.590 | | E(DIHE)=2231.223 E(IMPR)=54.819 E(VDW )=1894.054 E(ELEC)=-23826.181 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=31.564 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18788.582 grad(E)=0.387 E(BOND)=608.985 E(ANGL)=213.742 | | E(DIHE)=2231.131 E(IMPR)=54.645 E(VDW )=1894.950 E(ELEC)=-23827.629 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=31.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-18788.673 grad(E)=0.525 E(BOND)=609.118 E(ANGL)=213.884 | | E(DIHE)=2231.083 E(IMPR)=54.640 E(VDW )=1895.447 E(ELEC)=-23828.420 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=31.519 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-18788.928 grad(E)=1.054 E(BOND)=609.224 E(ANGL)=214.341 | | E(DIHE)=2231.114 E(IMPR)=54.825 E(VDW )=1896.756 E(ELEC)=-23830.703 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=31.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-18789.115 grad(E)=0.604 E(BOND)=609.129 E(ANGL)=214.127 | | E(DIHE)=2231.101 E(IMPR)=54.562 E(VDW )=1896.237 E(ELEC)=-23829.806 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=31.514 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18789.627 grad(E)=0.426 E(BOND)=609.045 E(ANGL)=214.244 | | E(DIHE)=2231.141 E(IMPR)=54.475 E(VDW )=1897.026 E(ELEC)=-23831.090 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=31.519 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18789.641 grad(E)=0.491 E(BOND)=609.050 E(ANGL)=214.281 | | E(DIHE)=2231.149 E(IMPR)=54.504 E(VDW )=1897.179 E(ELEC)=-23831.336 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=31.520 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18790.150 grad(E)=0.369 E(BOND)=608.897 E(ANGL)=214.108 | | E(DIHE)=2231.056 E(IMPR)=54.553 E(VDW )=1897.720 E(ELEC)=-23832.054 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=31.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-18790.272 grad(E)=0.533 E(BOND)=608.858 E(ANGL)=214.030 | | E(DIHE)=2230.989 E(IMPR)=54.710 E(VDW )=1898.149 E(ELEC)=-23832.612 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=31.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18790.614 grad(E)=0.896 E(BOND)=608.947 E(ANGL)=213.979 | | E(DIHE)=2230.924 E(IMPR)=54.988 E(VDW )=1898.998 E(ELEC)=-23834.024 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18790.705 grad(E)=0.593 E(BOND)=608.886 E(ANGL)=213.971 | | E(DIHE)=2230.943 E(IMPR)=54.766 E(VDW )=1898.730 E(ELEC)=-23833.583 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=31.549 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18791.264 grad(E)=0.375 E(BOND)=609.113 E(ANGL)=214.060 | | E(DIHE)=2230.949 E(IMPR)=54.584 E(VDW )=1899.263 E(ELEC)=-23834.773 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=31.564 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18791.316 grad(E)=0.468 E(BOND)=609.258 E(ANGL)=214.131 | | E(DIHE)=2230.953 E(IMPR)=54.590 E(VDW )=1899.486 E(ELEC)=-23835.261 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=31.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18791.864 grad(E)=0.346 E(BOND)=609.544 E(ANGL)=214.278 | | E(DIHE)=2230.899 E(IMPR)=54.486 E(VDW )=1899.876 E(ELEC)=-23836.526 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=31.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-18792.007 grad(E)=0.494 E(BOND)=609.903 E(ANGL)=214.475 | | E(DIHE)=2230.859 E(IMPR)=54.493 E(VDW )=1900.208 E(ELEC)=-23837.575 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=31.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-18792.392 grad(E)=0.820 E(BOND)=610.229 E(ANGL)=214.156 | | E(DIHE)=2230.846 E(IMPR)=54.803 E(VDW )=1900.885 E(ELEC)=-23838.979 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=31.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-18792.486 grad(E)=0.548 E(BOND)=610.085 E(ANGL)=214.227 | | E(DIHE)=2230.849 E(IMPR)=54.575 E(VDW )=1900.673 E(ELEC)=-23838.550 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=31.641 | | E(COUP)=0.000 E(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 =-18793.016 grad(E)=0.429 E(BOND)=610.081 E(ANGL)=213.927 | | E(DIHE)=2230.975 E(IMPR)=54.634 E(VDW )=1901.135 E(ELEC)=-23839.372 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=31.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18793.022 grad(E)=0.475 E(BOND)=610.097 E(ANGL)=213.901 | | E(DIHE)=2230.990 E(IMPR)=54.668 E(VDW )=1901.191 E(ELEC)=-23839.470 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=31.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18793.490 grad(E)=0.463 E(BOND)=610.054 E(ANGL)=213.927 | | E(DIHE)=2230.952 E(IMPR)=54.753 E(VDW )=1901.517 E(ELEC)=-23840.224 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=31.648 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18793.502 grad(E)=0.544 E(BOND)=610.065 E(ANGL)=213.944 | | E(DIHE)=2230.946 E(IMPR)=54.812 E(VDW )=1901.581 E(ELEC)=-23840.369 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=31.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18793.904 grad(E)=0.566 E(BOND)=610.250 E(ANGL)=214.153 | | E(DIHE)=2230.868 E(IMPR)=54.811 E(VDW )=1901.924 E(ELEC)=-23841.394 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=31.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18793.915 grad(E)=0.481 E(BOND)=610.210 E(ANGL)=214.114 | | E(DIHE)=2230.879 E(IMPR)=54.769 E(VDW )=1901.874 E(ELEC)=-23841.250 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=31.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18794.359 grad(E)=0.335 E(BOND)=610.288 E(ANGL)=214.202 | | E(DIHE)=2230.933 E(IMPR)=54.639 E(VDW )=1902.061 E(ELEC)=-23841.994 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=31.606 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-18794.439 grad(E)=0.453 E(BOND)=610.396 E(ANGL)=214.297 | | E(DIHE)=2230.971 E(IMPR)=54.653 E(VDW )=1902.184 E(ELEC)=-23842.469 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=31.595 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-18794.966 grad(E)=0.407 E(BOND)=609.981 E(ANGL)=214.179 | | E(DIHE)=2231.041 E(IMPR)=54.553 E(VDW )=1902.525 E(ELEC)=-23842.794 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=31.594 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18794.975 grad(E)=0.462 E(BOND)=609.942 E(ANGL)=214.176 | | E(DIHE)=2231.052 E(IMPR)=54.567 E(VDW )=1902.576 E(ELEC)=-23842.842 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=31.594 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18795.200 grad(E)=0.907 E(BOND)=609.287 E(ANGL)=213.993 | | E(DIHE)=2231.089 E(IMPR)=54.815 E(VDW )=1902.910 E(ELEC)=-23842.874 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=31.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-18795.313 grad(E)=0.548 E(BOND)=609.491 E(ANGL)=214.036 | | E(DIHE)=2231.074 E(IMPR)=54.594 E(VDW )=1902.785 E(ELEC)=-23842.864 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=31.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18795.733 grad(E)=0.353 E(BOND)=609.202 E(ANGL)=213.950 | | E(DIHE)=2231.107 E(IMPR)=54.540 E(VDW )=1902.935 E(ELEC)=-23843.058 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=31.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18795.758 grad(E)=0.426 E(BOND)=609.142 E(ANGL)=213.942 | | E(DIHE)=2231.118 E(IMPR)=54.574 E(VDW )=1902.983 E(ELEC)=-23843.118 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=31.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18796.160 grad(E)=0.318 E(BOND)=609.334 E(ANGL)=213.991 | | E(DIHE)=2231.105 E(IMPR)=54.552 E(VDW )=1903.000 E(ELEC)=-23843.754 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=31.610 | | 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= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-18796.271 grad(E)=0.462 E(BOND)=609.578 E(ANGL)=214.084 | | E(DIHE)=2231.097 E(IMPR)=54.630 E(VDW )=1903.019 E(ELEC)=-23844.306 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=31.603 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18796.588 grad(E)=0.708 E(BOND)=610.040 E(ANGL)=214.380 | | E(DIHE)=2231.065 E(IMPR)=54.710 E(VDW )=1903.053 E(ELEC)=-23845.424 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=31.564 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-18796.642 grad(E)=0.497 E(BOND)=609.884 E(ANGL)=214.279 | | E(DIHE)=2231.073 E(IMPR)=54.598 E(VDW )=1903.041 E(ELEC)=-23845.115 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=31.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18797.034 grad(E)=0.417 E(BOND)=609.979 E(ANGL)=214.371 | | E(DIHE)=2231.034 E(IMPR)=54.551 E(VDW )=1903.037 E(ELEC)=-23845.560 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=31.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-18797.035 grad(E)=0.441 E(BOND)=609.990 E(ANGL)=214.380 | | E(DIHE)=2231.031 E(IMPR)=54.560 E(VDW )=1903.037 E(ELEC)=-23845.586 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=31.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18797.420 grad(E)=0.366 E(BOND)=609.901 E(ANGL)=214.359 | | E(DIHE)=2230.967 E(IMPR)=54.476 E(VDW )=1903.030 E(ELEC)=-23845.694 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=31.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18797.442 grad(E)=0.458 E(BOND)=609.898 E(ANGL)=214.369 | | E(DIHE)=2230.949 E(IMPR)=54.501 E(VDW )=1903.029 E(ELEC)=-23845.726 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=31.518 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18797.792 grad(E)=0.529 E(BOND)=609.948 E(ANGL)=214.342 | | E(DIHE)=2230.954 E(IMPR)=54.577 E(VDW )=1902.978 E(ELEC)=-23846.103 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=31.483 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18797.799 grad(E)=0.461 E(BOND)=609.931 E(ANGL)=214.339 | | E(DIHE)=2230.953 E(IMPR)=54.536 E(VDW )=1902.984 E(ELEC)=-23846.057 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=31.487 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18798.237 grad(E)=0.357 E(BOND)=610.100 E(ANGL)=214.262 | | E(DIHE)=2230.908 E(IMPR)=54.612 E(VDW )=1902.913 E(ELEC)=-23846.482 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=31.442 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-18798.260 grad(E)=0.440 E(BOND)=610.178 E(ANGL)=214.260 | | E(DIHE)=2230.896 E(IMPR)=54.684 E(VDW )=1902.894 E(ELEC)=-23846.604 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=31.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18798.578 grad(E)=0.660 E(BOND)=610.304 E(ANGL)=214.308 | | E(DIHE)=2230.977 E(IMPR)=54.801 E(VDW )=1902.772 E(ELEC)=-23847.063 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-18798.597 grad(E)=0.530 E(BOND)=610.264 E(ANGL)=214.288 | | E(DIHE)=2230.961 E(IMPR)=54.730 E(VDW )=1902.794 E(ELEC)=-23846.977 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=31.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18798.962 grad(E)=0.356 E(BOND)=610.268 E(ANGL)=214.308 | | E(DIHE)=2231.061 E(IMPR)=54.611 E(VDW )=1902.652 E(ELEC)=-23847.153 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=31.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18798.965 grad(E)=0.386 E(BOND)=610.276 E(ANGL)=214.315 | | E(DIHE)=2231.071 E(IMPR)=54.617 E(VDW )=1902.639 E(ELEC)=-23847.170 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=31.321 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18799.270 grad(E)=0.282 E(BOND)=610.055 E(ANGL)=214.164 | | E(DIHE)=2231.051 E(IMPR)=54.595 E(VDW )=1902.516 E(ELEC)=-23846.959 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=31.310 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18799.445 grad(E)=0.392 E(BOND)=609.839 E(ANGL)=214.010 | | E(DIHE)=2231.024 E(IMPR)=54.639 E(VDW )=1902.336 E(ELEC)=-23846.639 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=31.294 | | 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= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-18799.742 grad(E)=0.707 E(BOND)=609.562 E(ANGL)=214.193 | | E(DIHE)=2230.978 E(IMPR)=54.770 E(VDW )=1901.913 E(ELEC)=-23846.489 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=31.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18799.792 grad(E)=0.501 E(BOND)=609.606 E(ANGL)=214.124 | | E(DIHE)=2230.989 E(IMPR)=54.659 E(VDW )=1902.028 E(ELEC)=-23846.531 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=31.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18800.124 grad(E)=0.433 E(BOND)=609.621 E(ANGL)=214.359 | | E(DIHE)=2231.046 E(IMPR)=54.579 E(VDW )=1901.678 E(ELEC)=-23846.710 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=31.297 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18800.125 grad(E)=0.413 E(BOND)=609.616 E(ANGL)=214.347 | | E(DIHE)=2231.044 E(IMPR)=54.573 E(VDW )=1901.694 E(ELEC)=-23846.702 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=31.297 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18800.460 grad(E)=0.293 E(BOND)=609.722 E(ANGL)=214.403 | | E(DIHE)=2231.104 E(IMPR)=54.510 E(VDW )=1901.435 E(ELEC)=-23846.920 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=31.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-18800.561 grad(E)=0.411 E(BOND)=609.888 E(ANGL)=214.496 | | E(DIHE)=2231.164 E(IMPR)=54.539 E(VDW )=1901.199 E(ELEC)=-23847.120 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=31.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.531 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.211 E(NOE)= 2.233 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.359 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.249 E(NOE)= 3.088 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.154 E(NOE)= 1.181 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.063 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.089 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.199 E(NOE)= 1.982 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.531 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.211 E(NOE)= 2.233 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.459 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.159 E(NOE)= 1.271 ========== spectrum 1 restraint 427 ========== set-i-atoms 7 GLN HA set-j-atoms 8 LEU HN R= 3.413 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.173 E(NOE)= 1.489 ========== spectrum 1 restraint 504 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.421 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.782 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 525 ========== set-i-atoms 77 PRO HA set-j-atoms 78 VAL HN R= 3.452 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.182 E(NOE)= 1.655 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 537 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.811 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.161 E(NOE)= 1.300 ========== spectrum 1 restraint 540 ========== set-i-atoms 47 GLU HB1 set-j-atoms 48 ASN HN R= 3.897 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.107 E(NOE)= 0.577 ========== 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)= 3.088 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.499 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.169 E(NOE)= 1.420 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.413 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.143 E(NOE)= 1.022 ========== spectrum 1 restraint 647 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.626 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 5.014 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.164 E(NOE)= 1.342 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.570 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 711 ========== set-i-atoms 42 TRP HD1 set-j-atoms 46 LYS HB1 R= 4.330 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.130 E(NOE)= 0.844 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 19 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 19 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 19.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.235486E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.731 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.730748 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 7 C | 8 N ) 1.270 1.329 -0.059 0.858 250.000 ( 23 CA | 23 C ) 1.465 1.525 -0.060 0.892 250.000 ( 23 C | 24 N ) 1.264 1.329 -0.065 1.055 250.000 ( 85 C | 86 N ) 1.278 1.329 -0.051 0.655 250.000 ( 90 C | 91 N ) 1.278 1.329 -0.051 0.660 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192506E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ1 ) 115.689 109.469 6.220 0.589 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.602 120.002 -5.400 0.444 50.000 ( 24 HN | 24 N | 24 CA ) 124.439 119.237 5.202 0.412 50.000 ( 34 HN | 34 N | 34 CA ) 113.790 119.237 -5.447 0.452 50.000 ( 34 CB | 34 CG | 34 HG ) 102.697 109.249 -6.552 0.654 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.458 108.128 5.330 0.433 50.000 ( 46 CA | 46 CB | 46 HB2 ) 103.359 109.283 -5.925 0.535 50.000 ( 48 N | 48 CA | 48 HA ) 102.265 108.051 -5.786 0.510 50.000 ( 52 CA | 52 CB | 52 HB ) 103.121 108.278 -5.157 0.405 50.000 ( 57 CE | 57 NZ | 57 HZ2 ) 114.484 109.469 5.015 0.383 50.000 ( 58 N | 58 CA | 58 C ) 104.869 111.140 -6.271 2.994 250.000 ( 63 HN | 63 N | 63 CA ) 113.786 119.237 -5.451 0.453 50.000 ( 62 C | 63 N | 63 HN ) 124.348 119.249 5.099 0.396 50.000 ( 68 CB | 68 OG | 68 HG ) 103.685 109.497 -5.812 0.514 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 114.474 120.002 -5.528 0.465 50.000 ( 81 HN | 81 N | 81 CA ) 112.001 119.237 -7.236 0.797 50.000 ( 91 CA | 91 CB | 91 HB ) 102.713 108.278 -5.565 0.472 50.000 ( 99 HN | 99 N | 99 CA ) 113.840 119.237 -5.397 0.444 50.000 ( 99 N | 99 CA | 99 CB ) 115.869 110.476 5.393 2.215 250.000 ( 98 C | 99 N | 99 CA ) 128.738 121.654 7.084 3.822 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.072 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07243 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) 170.287 180.000 9.713 2.874 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.726 180.000 5.274 0.847 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 171.932 180.000 8.068 1.983 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.767 180.000 5.233 0.834 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.084 180.000 6.916 1.457 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -170.505 180.000 -9.495 2.746 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.957 180.000 -6.043 1.112 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.473 180.000 -5.527 0.930 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.555 180.000 -6.445 1.265 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.874 180.000 -5.126 0.800 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.300 180.000 5.700 0.990 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -174.905 180.000 -5.095 0.791 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.356 180.000 -5.644 0.970 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.406 180.000 5.594 0.953 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.163 180.000 -5.837 1.038 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.320 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.31978 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 5006 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5006 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 157055 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3413.805 grad(E)=2.969 E(BOND)=55.912 E(ANGL)=169.750 | | E(DIHE)=446.233 E(IMPR)=54.539 E(VDW )=-389.816 E(ELEC)=-3785.697 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=31.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5006 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_11.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= 5006 current= 0 HEAP: maximum use= 2502252 current use= 822672 X-PLOR: total CPU time= 933.2900 s X-PLOR: entry time at 18:12:04 11-Jan-04 X-PLOR: exit time at 18:27:38 11-Jan-04