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: 3-Feb-04 16:44:06 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g01050/valid/168e/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: 3-Feb-04 23:10:39 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 @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g01050/valid/168e/analyzed_input/analyzed_13.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5507.67 COOR>REMARK E-NOE_restraints: 30.7896 COOR>REMARK E-CDIH_restraints: 0.76992 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.327215E-02 COOR>REMARK RMS-CDIH_restraints: 0.321848 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 4 17 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: 3-Feb-04 22:54:28 created by user: COOR>ATOM 1 HA GLU 1 1.938 -0.967 -1.708 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.551 1.077 -2.199 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:40:14 $ X-PLOR>!$RCSfile: waterrefine13.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.597000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.398000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.918000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.931000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 15.699000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.193000 X-PLOR>evaluate ($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= 1595(MAXA= 36000) NBOND= 1604(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 106(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= 2243(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 322(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= 1697(MAXA= 36000) NBOND= 1672(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 140(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= 2345(MAXA= 36000) NBOND= 2104(MAXB= 36000) NTHETA= 3178(MAXT= 36000) NGRP= 356(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= 1751(MAXA= 36000) NBOND= 1708(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 158(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= 2399(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 374(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= 1751(MAXA= 36000) NBOND= 1708(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 158(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= 2399(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 374(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= 1793(MAXA= 36000) NBOND= 1736(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 172(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= 2441(MAXA= 36000) NBOND= 2168(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 388(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= 1976(MAXA= 36000) NBOND= 1858(MAXB= 36000) NTHETA= 3055(MAXT= 36000) NGRP= 233(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= 2624(MAXA= 36000) NBOND= 2290(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 449(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= 2141(MAXA= 36000) NBOND= 1968(MAXB= 36000) NTHETA= 3110(MAXT= 36000) NGRP= 288(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= 2789(MAXA= 36000) NBOND= 2400(MAXB= 36000) NTHETA= 3326(MAXT= 36000) NGRP= 504(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= 2141(MAXA= 36000) NBOND= 1968(MAXB= 36000) NTHETA= 3110(MAXT= 36000) NGRP= 288(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= 2789(MAXA= 36000) NBOND= 2400(MAXB= 36000) NTHETA= 3326(MAXT= 36000) NGRP= 504(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= 2150(MAXA= 36000) NBOND= 1974(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 291(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= 2798(MAXA= 36000) NBOND= 2406(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 507(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= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(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= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(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= 2216(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 3135(MAXT= 36000) NGRP= 313(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= 2864(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 529(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= 2216(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 3135(MAXT= 36000) NGRP= 313(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= 2864(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 529(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2540(MAXA= 36000) NBOND= 2234(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 421(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= 3188(MAXA= 36000) NBOND= 2666(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 637(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= 2618(MAXA= 36000) NBOND= 2286(MAXB= 36000) NTHETA= 3269(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3266(MAXA= 36000) NBOND= 2718(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 663(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= 2618(MAXA= 36000) NBOND= 2286(MAXB= 36000) NTHETA= 3269(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3266(MAXA= 36000) NBOND= 2718(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 663(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= 2795(MAXA= 36000) NBOND= 2404(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 506(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= 3443(MAXA= 36000) NBOND= 2836(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 722(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= 2849(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 524(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= 3497(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 740(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= 3053(MAXA= 36000) NBOND= 2576(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 592(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= 3701(MAXA= 36000) NBOND= 3008(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 808(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= 3053(MAXA= 36000) NBOND= 2576(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 592(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= 3701(MAXA= 36000) NBOND= 3008(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 808(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= 3155(MAXA= 36000) NBOND= 2644(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 626(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= 3803(MAXA= 36000) NBOND= 3076(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 842(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= 3341(MAXA= 36000) NBOND= 2768(MAXB= 36000) NTHETA= 3510(MAXT= 36000) NGRP= 688(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= 3989(MAXA= 36000) NBOND= 3200(MAXB= 36000) NTHETA= 3726(MAXT= 36000) NGRP= 904(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4037(MAXA= 36000) NBOND= 3232(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 920(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4037(MAXA= 36000) NBOND= 3232(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 920(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= 3509(MAXA= 36000) NBOND= 2880(MAXB= 36000) NTHETA= 3566(MAXT= 36000) NGRP= 744(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= 4157(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 960(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= 3692(MAXA= 36000) NBOND= 3002(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 805(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= 4340(MAXA= 36000) NBOND= 3434(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 1021(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= 3698(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 807(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= 4346(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 1023(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= 3698(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 807(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= 4346(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 1023(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= 3899(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 874(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= 4547(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 1090(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= 4040(MAXA= 36000) NBOND= 3234(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 921(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= 4688(MAXA= 36000) NBOND= 3666(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 1137(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= 4091(MAXA= 36000) NBOND= 3268(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 938(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= 4739(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1154(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= 4091(MAXA= 36000) NBOND= 3268(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 938(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= 4739(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1154(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= 4139(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 3776(MAXT= 36000) NGRP= 954(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 4352(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 1025(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= 5000(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1241(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= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(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= 5009(MAXA= 36000) NBOND= 3880(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1244(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= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(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= 5009(MAXA= 36000) NBOND= 3880(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1244(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(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= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4454(MAXA= 36000) NBOND= 3510(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 1059(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= 5102(MAXA= 36000) NBOND= 3942(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1275(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= 4454(MAXA= 36000) NBOND= 3510(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 1059(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= 5102(MAXA= 36000) NBOND= 3942(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1275(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= 4454(MAXA= 36000) NBOND= 3510(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 1059(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= 5102(MAXA= 36000) NBOND= 3942(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1275(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= 4568(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 1097(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= 5216(MAXA= 36000) NBOND= 4018(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 1313(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= 4721(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1148(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= 5369(MAXA= 36000) NBOND= 4120(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 1364(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= 4721(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1148(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= 5369(MAXA= 36000) NBOND= 4120(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 1364(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= 4721(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1148(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= 5369(MAXA= 36000) NBOND= 4120(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 1364(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= 4721(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1148(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= 5369(MAXA= 36000) NBOND= 4120(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 1364(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= 4763(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1162(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= 5411(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 4200(MAXT= 36000) NGRP= 1378(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= 4763(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1162(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= 5411(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 4200(MAXT= 36000) NGRP= 1378(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= 4763(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1162(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= 4763(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1162(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 4763 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g01050/valid/168e/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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 7 and name HN ) (resid 7 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.290 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 13 and name HN ) (resid 13 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.460 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.310 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.680 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.070 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 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 4763 SELRPN: 3 atoms have been selected out of 4763 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.510 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.180 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 95 and name HB# ) (resid 96 and name HN ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 1 atoms have been selected out of 4763 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4763 SELRPN: 2 atoms have been selected out of 4763 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 4763 SELRPN: 2 atoms have been selected out of 4763 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g01050/valid/168e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4763 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 4763 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4763 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4763 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4763 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3177 atoms have been selected out of 4763 SELRPN: 3177 atoms have been selected out of 4763 SELRPN: 3177 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4763 SELRPN: 1586 atoms have been selected out of 4763 SELRPN: 1586 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9531 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12172 exclusions, 4145 interactions(1-4) and 8027 GB exclusions NBONDS: found 459642 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8824.306 grad(E)=13.886 E(BOND)=105.816 E(ANGL)=176.474 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=940.217 E(ELEC)=-10869.337 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8911.881 grad(E)=12.538 E(BOND)=110.842 E(ANGL)=183.806 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=931.859 E(ELEC)=-10960.914 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9026.334 grad(E)=12.093 E(BOND)=188.839 E(ANGL)=295.262 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=907.589 E(ELEC)=-11240.548 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9173.277 grad(E)=11.065 E(BOND)=299.779 E(ANGL)=226.875 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=888.224 E(ELEC)=-11410.680 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9235.793 grad(E)=11.368 E(BOND)=503.508 E(ANGL)=185.104 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=867.334 E(ELEC)=-11614.264 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9439.683 grad(E)=11.005 E(BOND)=538.542 E(ANGL)=187.176 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=869.453 E(ELEC)=-11857.378 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9574.943 grad(E)=12.590 E(BOND)=810.780 E(ANGL)=206.127 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=886.928 E(ELEC)=-12301.303 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9899.067 grad(E)=15.035 E(BOND)=674.544 E(ANGL)=263.516 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=932.446 E(ELEC)=-12592.098 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9899.817 grad(E)=14.674 E(BOND)=675.296 E(ANGL)=252.525 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=929.069 E(ELEC)=-12579.231 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10250.676 grad(E)=12.915 E(BOND)=640.384 E(ANGL)=244.392 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=976.602 E(ELEC)=-12934.579 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10251.149 grad(E)=12.748 E(BOND)=637.599 E(ANGL)=237.251 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=974.045 E(ELEC)=-12922.570 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10383.845 grad(E)=11.676 E(BOND)=428.498 E(ANGL)=219.946 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=963.078 E(ELEC)=-12817.892 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10390.041 grad(E)=11.064 E(BOND)=454.572 E(ANGL)=204.512 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=964.666 E(ELEC)=-12836.316 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10452.741 grad(E)=10.607 E(BOND)=377.453 E(ANGL)=188.763 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=961.549 E(ELEC)=-12803.029 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10467.939 grad(E)=10.963 E(BOND)=333.838 E(ANGL)=192.819 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=959.515 E(ELEC)=-12776.636 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10523.778 grad(E)=11.268 E(BOND)=276.838 E(ANGL)=266.053 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=945.866 E(ELEC)=-12835.060 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10525.858 grad(E)=10.949 E(BOND)=283.959 E(ANGL)=245.635 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=947.803 E(ELEC)=-12825.780 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10615.840 grad(E)=10.798 E(BOND)=245.880 E(ANGL)=241.732 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=938.455 E(ELEC)=-12864.432 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10696.566 grad(E)=11.754 E(BOND)=256.331 E(ANGL)=243.689 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=928.479 E(ELEC)=-12947.591 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10866.069 grad(E)=12.288 E(BOND)=389.097 E(ANGL)=219.371 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=900.536 E(ELEC)=-13197.597 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.069 grad(E)=12.281 E(BOND)=388.635 E(ANGL)=219.236 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=900.568 E(ELEC)=-13197.034 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10951.192 grad(E)=11.674 E(BOND)=643.626 E(ANGL)=217.452 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=870.429 E(ELEC)=-13505.224 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10980.026 grad(E)=10.658 E(BOND)=530.783 E(ANGL)=190.798 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=878.440 E(ELEC)=-13402.573 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11016.614 grad(E)=10.466 E(BOND)=485.389 E(ANGL)=191.321 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=875.238 E(ELEC)=-13391.087 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11040.148 grad(E)=10.760 E(BOND)=439.355 E(ANGL)=199.667 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=870.367 E(ELEC)=-13372.062 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | 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 459842 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11091.546 grad(E)=11.351 E(BOND)=356.470 E(ANGL)=222.830 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=874.095 E(ELEC)=-13367.465 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11092.902 grad(E)=11.060 E(BOND)=365.596 E(ANGL)=213.789 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=873.269 E(ELEC)=-13368.082 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11169.453 grad(E)=10.758 E(BOND)=333.960 E(ANGL)=215.685 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=888.335 E(ELEC)=-13429.958 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11188.347 grad(E)=11.081 E(BOND)=336.318 E(ANGL)=229.244 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=906.701 E(ELEC)=-13483.135 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-11192.333 grad(E)=13.187 E(BOND)=332.693 E(ANGL)=253.831 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=918.179 E(ELEC)=-13519.560 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-11236.278 grad(E)=10.793 E(BOND)=327.842 E(ANGL)=202.920 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=911.783 E(ELEC)=-13501.347 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-11294.318 grad(E)=10.466 E(BOND)=353.397 E(ANGL)=196.852 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=918.938 E(ELEC)=-13586.030 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-11335.255 grad(E)=11.027 E(BOND)=459.543 E(ANGL)=210.177 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=939.787 E(ELEC)=-13767.288 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-11337.608 grad(E)=10.750 E(BOND)=434.306 E(ANGL)=203.770 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=935.322 E(ELEC)=-13733.530 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-11414.523 grad(E)=11.097 E(BOND)=526.900 E(ANGL)=210.069 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=969.566 E(ELEC)=-13943.584 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11414.526 grad(E)=11.106 E(BOND)=527.682 E(ANGL)=210.274 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=969.823 E(ELEC)=-13944.831 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | 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 460216 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11507.742 grad(E)=10.899 E(BOND)=466.449 E(ANGL)=199.662 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=1010.375 E(ELEC)=-14006.753 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11507.992 grad(E)=10.988 E(BOND)=465.210 E(ANGL)=201.492 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=1012.998 E(ELEC)=-14010.218 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11578.178 grad(E)=10.708 E(BOND)=410.456 E(ANGL)=214.323 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=1055.711 E(ELEC)=-14081.193 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11578.393 grad(E)=10.661 E(BOND)=411.545 E(ANGL)=211.866 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=1053.091 E(ELEC)=-14077.420 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | 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 | ------------------------------------------------------------------------------- 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 4763 X-PLOR> vector do (refx=x) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1838 atoms have been selected out of 4763 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4763 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4763 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4763 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4763 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4763 SELRPN: 0 atoms have been selected out of 4763 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14289 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12172 exclusions, 4145 interactions(1-4) and 8027 GB exclusions NBONDS: found 460293 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 =-11578.393 grad(E)=10.661 E(BOND)=411.545 E(ANGL)=211.866 | | E(DIHE)=733.299 E(IMPR)=57.666 E(VDW )=1053.091 E(ELEC)=-14077.420 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11568.136 grad(E)=10.439 E(BOND)=404.782 E(ANGL)=210.213 | | E(DIHE)=733.258 E(IMPR)=78.286 E(VDW )=1051.198 E(ELEC)=-14077.309 | | E(HARM)=0.001 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=30.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11579.753 grad(E)=10.624 E(BOND)=410.667 E(ANGL)=211.653 | | E(DIHE)=733.294 E(IMPR)=57.647 E(VDW )=1052.849 E(ELEC)=-14077.406 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=30.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11563.585 grad(E)=10.562 E(BOND)=407.701 E(ANGL)=210.930 | | E(DIHE)=733.276 E(IMPR)=78.353 E(VDW )=1052.023 E(ELEC)=-14077.357 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=30.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11580.011 grad(E)=10.617 E(BOND)=410.500 E(ANGL)=211.612 | | E(DIHE)=733.293 E(IMPR)=57.643 E(VDW )=1052.803 E(ELEC)=-14077.403 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=30.775 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11561.417 grad(E)=10.621 E(BOND)=409.095 E(ANGL)=211.271 | | E(DIHE)=733.284 E(IMPR)=78.385 E(VDW )=1052.413 E(ELEC)=-14077.380 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=30.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11580.069 grad(E)=10.616 E(BOND)=410.463 E(ANGL)=211.603 | | E(DIHE)=733.293 E(IMPR)=57.642 E(VDW )=1052.792 E(ELEC)=-14077.402 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=30.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.131 grad(E)=10.587 E(BOND)=409.778 E(ANGL)=211.437 | | E(DIHE)=733.289 E(IMPR)=57.626 E(VDW )=1052.602 E(ELEC)=-14077.391 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=30.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.888 grad(E)=10.635 E(BOND)=409.436 E(ANGL)=211.354 | | E(DIHE)=733.286 E(IMPR)=78.393 E(VDW )=1052.508 E(ELEC)=-14077.386 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=30.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.135 grad(E)=10.587 E(BOND)=409.776 E(ANGL)=211.436 | | E(DIHE)=733.289 E(IMPR)=57.626 E(VDW )=1052.602 E(ELEC)=-14077.391 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=30.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.398 grad(E)=10.580 E(BOND)=409.606 E(ANGL)=211.395 | | E(DIHE)=733.288 E(IMPR)=57.623 E(VDW )=1052.555 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.756 grad(E)=10.639 E(BOND)=409.521 E(ANGL)=211.374 | | E(DIHE)=733.287 E(IMPR)=78.394 E(VDW )=1052.531 E(ELEC)=-14077.387 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.399 grad(E)=10.580 E(BOND)=409.606 E(ANGL)=211.395 | | E(DIHE)=733.288 E(IMPR)=57.623 E(VDW )=1052.555 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.464 grad(E)=10.578 E(BOND)=409.563 E(ANGL)=211.385 | | E(DIHE)=733.287 E(IMPR)=57.622 E(VDW )=1052.543 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.723 grad(E)=10.640 E(BOND)=409.542 E(ANGL)=211.380 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.537 E(ELEC)=-14077.387 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.464 grad(E)=10.578 E(BOND)=409.563 E(ANGL)=211.385 | | E(DIHE)=733.287 E(IMPR)=57.622 E(VDW )=1052.543 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.707 grad(E)=10.640 E(BOND)=409.553 E(ANGL)=211.382 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.540 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.464 grad(E)=10.578 E(BOND)=409.563 E(ANGL)=211.385 | | E(DIHE)=733.287 E(IMPR)=57.622 E(VDW )=1052.543 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.472 grad(E)=10.578 E(BOND)=409.558 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.640 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.472 grad(E)=10.578 E(BOND)=409.558 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.473 grad(E)=10.578 E(BOND)=409.558 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.475 grad(E)=10.578 E(BOND)=409.557 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.476 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.476 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.476 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.476 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.640 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.640 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.640 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.640 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.640 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14289 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11571.137 grad(E)=10.358 E(BOND)=402.875 E(ANGL)=209.738 | | E(DIHE)=733.246 E(IMPR)=78.240 E(VDW )=1050.643 E(ELEC)=-14077.280 | | E(HARM)=0.001 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=30.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11562.042 grad(E)=10.605 E(BOND)=408.694 E(ANGL)=211.173 | | E(DIHE)=733.282 E(IMPR)=78.376 E(VDW )=1052.300 E(ELEC)=-14077.374 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=30.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.724 grad(E)=10.640 E(BOND)=409.542 E(ANGL)=211.379 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.537 E(ELEC)=-14077.387 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11560.703 grad(E)=10.641 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=78.395 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4763 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4763 atoms have been selected out of 4763 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1838 atoms have been selected out of 4763 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.66417 -13.98257 -5.36753 velocity [A/ps] : 0.00816 -0.01055 -0.01247 ang. mom. [amu A/ps] :-167537.70430 -48622.62222 -3535.11940 kin. ener. [Kcal/mol] : 0.09492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.66417 -13.98257 -5.36753 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)=-10186.674 E(kin)=1394.803 temperature=98.243 | | Etotal =-11581.477 grad(E)=10.578 E(BOND)=409.556 E(ANGL)=211.383 | | E(DIHE)=733.287 E(IMPR)=57.621 E(VDW )=1052.541 E(ELEC)=-14077.388 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10154.556 E(kin)=1461.564 temperature=102.945 | | Etotal =-11616.120 grad(E)=14.222 E(BOND)=637.221 E(ANGL)=466.850 | | E(DIHE)=715.193 E(IMPR)=66.103 E(VDW )=698.744 E(ELEC)=-14849.969 | | E(HARM)=625.940 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=20.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10039.331 E(kin)=1428.258 temperature=100.599 | | Etotal =-11467.589 grad(E)=13.784 E(BOND)=571.912 E(ANGL)=407.907 | | E(DIHE)=721.181 E(IMPR)=62.110 E(VDW )=710.419 E(ELEC)=-14508.601 | | E(HARM)=550.958 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=13.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.897 E(kin)=104.003 temperature=7.325 | | Etotal =109.319 grad(E)=1.263 E(BOND)=51.390 E(ANGL)=68.597 | | E(DIHE)=4.866 E(IMPR)=14.027 E(VDW )=108.922 E(ELEC)=251.319 | | E(HARM)=249.361 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=5.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10498.472 E(kin)=1447.443 temperature=101.951 | | Etotal =-11945.915 grad(E)=13.819 E(BOND)=523.366 E(ANGL)=501.729 | | E(DIHE)=704.176 E(IMPR)=77.408 E(VDW )=710.676 E(ELEC)=-15148.824 | | E(HARM)=660.634 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=19.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10341.740 E(kin)=1476.571 temperature=104.002 | | Etotal =-11818.311 grad(E)=13.281 E(BOND)=565.850 E(ANGL)=475.061 | | E(DIHE)=710.042 E(IMPR)=78.146 E(VDW )=722.483 E(ELEC)=-15055.292 | | E(HARM)=661.927 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=20.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.461 E(kin)=59.186 temperature=4.169 | | Etotal =93.996 grad(E)=0.828 E(BOND)=50.931 E(ANGL)=35.027 | | E(DIHE)=2.747 E(IMPR)=3.279 E(VDW )=16.651 E(ELEC)=100.409 | | E(HARM)=15.220 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10190.535 E(kin)=1452.415 temperature=102.301 | | Etotal =-11642.950 grad(E)=13.533 E(BOND)=568.881 E(ANGL)=441.484 | | E(DIHE)=715.611 E(IMPR)=70.128 E(VDW )=716.451 E(ELEC)=-14781.946 | | E(HARM)=606.443 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=16.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.178 E(kin)=87.996 temperature=6.198 | | Etotal =202.841 grad(E)=1.097 E(BOND)=51.250 E(ANGL)=63.981 | | E(DIHE)=6.829 E(IMPR)=12.963 E(VDW )=78.147 E(ELEC)=333.676 | | E(HARM)=185.162 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10593.867 E(kin)=1460.845 temperature=102.895 | | Etotal =-12054.712 grad(E)=11.935 E(BOND)=552.541 E(ANGL)=393.619 | | E(DIHE)=697.804 E(IMPR)=65.486 E(VDW )=707.428 E(ELEC)=-15078.042 | | E(HARM)=590.733 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=12.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10576.705 E(kin)=1435.059 temperature=101.078 | | Etotal =-12011.764 grad(E)=12.741 E(BOND)=545.496 E(ANGL)=421.415 | | E(DIHE)=700.898 E(IMPR)=79.209 E(VDW )=703.482 E(ELEC)=-15074.196 | | E(HARM)=593.852 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=15.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.152 E(kin)=50.570 temperature=3.562 | | Etotal =49.916 grad(E)=0.842 E(BOND)=42.036 E(ANGL)=25.997 | | E(DIHE)=2.025 E(IMPR)=5.000 E(VDW )=8.236 E(ELEC)=37.087 | | E(HARM)=22.475 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10319.259 E(kin)=1446.629 temperature=101.893 | | Etotal =-11765.888 grad(E)=13.269 E(BOND)=561.086 E(ANGL)=434.794 | | E(DIHE)=710.707 E(IMPR)=73.155 E(VDW )=712.128 E(ELEC)=-14879.363 | | E(HARM)=602.246 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=16.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.779 E(kin)=77.985 temperature=5.493 | | Etotal =241.842 grad(E)=1.085 E(BOND)=49.615 E(ANGL)=55.171 | | E(DIHE)=8.976 E(IMPR)=11.777 E(VDW )=64.275 E(ELEC)=306.047 | | E(HARM)=151.856 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10609.580 E(kin)=1377.002 temperature=96.989 | | Etotal =-11986.582 grad(E)=13.000 E(BOND)=584.268 E(ANGL)=404.397 | | E(DIHE)=710.764 E(IMPR)=79.437 E(VDW )=673.843 E(ELEC)=-15057.135 | | E(HARM)=600.437 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=13.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10613.171 E(kin)=1421.226 temperature=100.104 | | Etotal =-12034.396 grad(E)=12.691 E(BOND)=537.580 E(ANGL)=400.674 | | E(DIHE)=706.760 E(IMPR)=67.702 E(VDW )=696.829 E(ELEC)=-15045.358 | | E(HARM)=583.358 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=14.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.100 E(kin)=35.010 temperature=2.466 | | Etotal =33.232 grad(E)=0.481 E(BOND)=34.105 E(ANGL)=20.494 | | E(DIHE)=3.216 E(IMPR)=5.366 E(VDW )=13.070 E(ELEC)=21.118 | | E(HARM)=10.465 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=2.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10392.737 E(kin)=1440.279 temperature=101.446 | | Etotal =-11833.015 grad(E)=13.125 E(BOND)=555.210 E(ANGL)=426.264 | | E(DIHE)=709.720 E(IMPR)=71.792 E(VDW )=708.303 E(ELEC)=-14920.862 | | E(HARM)=597.524 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=15.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.526 E(kin)=70.630 temperature=4.975 | | Etotal =240.125 grad(E)=1.002 E(BOND)=47.335 E(ANGL)=51.051 | | E(DIHE)=8.120 E(IMPR)=10.807 E(VDW )=56.436 E(ELEC)=274.821 | | E(HARM)=131.869 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.66629 -13.98451 -5.37085 velocity [A/ps] : -0.00960 -0.01335 -0.01624 ang. mom. [amu A/ps] : -2407.80937 -13751.69099 -274.01577 kin. ener. [Kcal/mol] : 0.15204 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: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1838 atoms have been selected out of 4763 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.66629 -13.98451 -5.37085 velocity [A/ps] : 0.03323 0.00535 0.01660 ang. mom. [amu A/ps] : 21338.11156 70161.64355 -81413.89349 kin. ener. [Kcal/mol] : 0.40081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.66629 -13.98451 -5.37085 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)=-9723.601 E(kin)=2863.418 temperature=201.685 | | Etotal =-12587.019 grad(E)=12.843 E(BOND)=584.268 E(ANGL)=404.397 | | E(DIHE)=710.764 E(IMPR)=79.437 E(VDW )=673.843 E(ELEC)=-15057.135 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=13.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7938.632 E(kin)=2658.256 temperature=187.234 | | Etotal =-10596.888 grad(E)=23.118 E(BOND)=1169.712 E(ANGL)=826.277 | | E(DIHE)=703.438 E(IMPR)=83.097 E(VDW )=579.650 E(ELEC)=-14973.521 | | E(HARM)=994.138 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=15.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8627.611 E(kin)=2549.529 temperature=179.576 | | Etotal =-11177.140 grad(E)=20.675 E(BOND)=961.558 E(ANGL)=690.818 | | E(DIHE)=706.549 E(IMPR)=79.447 E(VDW )=652.116 E(ELEC)=-15067.636 | | E(HARM)=777.223 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=16.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=575.626 E(kin)=186.721 temperature=13.152 | | Etotal =480.764 grad(E)=2.081 E(BOND)=108.998 E(ANGL)=104.001 | | E(DIHE)=2.227 E(IMPR)=3.385 E(VDW )=39.659 E(ELEC)=51.591 | | E(HARM)=360.680 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=1.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8022.302 E(kin)=2794.050 temperature=196.799 | | Etotal =-10816.352 grad(E)=23.363 E(BOND)=983.094 E(ANGL)=891.173 | | E(DIHE)=695.874 E(IMPR)=101.541 E(VDW )=710.248 E(ELEC)=-15149.411 | | E(HARM)=923.001 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=22.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7964.891 E(kin)=2858.676 temperature=201.351 | | Etotal =-10823.567 grad(E)=22.054 E(BOND)=1035.515 E(ANGL)=809.535 | | E(DIHE)=698.787 E(IMPR)=94.466 E(VDW )=642.613 E(ELEC)=-15073.457 | | E(HARM)=944.780 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=18.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.271 E(kin)=129.137 temperature=9.096 | | Etotal =128.868 grad(E)=1.448 E(BOND)=80.375 E(ANGL)=73.771 | | E(DIHE)=2.013 E(IMPR)=3.888 E(VDW )=47.068 E(ELEC)=94.659 | | E(HARM)=21.219 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=2.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8296.251 E(kin)=2704.102 temperature=190.463 | | Etotal =-11000.353 grad(E)=21.365 E(BOND)=998.536 E(ANGL)=750.176 | | E(DIHE)=702.668 E(IMPR)=86.957 E(VDW )=647.364 E(ELEC)=-15070.547 | | E(HARM)=861.002 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=17.872 | | 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)=525.414 E(kin)=222.853 temperature=15.697 | | Etotal =393.858 grad(E)=1.921 E(BOND)=102.654 E(ANGL)=107.948 | | E(DIHE)=4.423 E(IMPR)=8.348 E(VDW )=43.780 E(ELEC)=76.286 | | E(HARM)=268.866 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8046.473 E(kin)=2914.053 temperature=205.251 | | Etotal =-10960.526 grad(E)=21.033 E(BOND)=1006.457 E(ANGL)=725.225 | | E(DIHE)=697.305 E(IMPR)=86.815 E(VDW )=649.143 E(ELEC)=-15028.685 | | E(HARM)=885.333 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=15.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8062.628 E(kin)=2845.843 temperature=200.447 | | Etotal =-10908.471 grad(E)=21.776 E(BOND)=1024.240 E(ANGL)=789.027 | | E(DIHE)=698.219 E(IMPR)=89.516 E(VDW )=686.350 E(ELEC)=-15090.569 | | E(HARM)=872.556 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=17.958 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.740 E(kin)=110.418 temperature=7.777 | | Etotal =108.687 grad(E)=1.282 E(BOND)=72.987 E(ANGL)=57.549 | | E(DIHE)=2.863 E(IMPR)=5.411 E(VDW )=17.443 E(ELEC)=34.855 | | E(HARM)=17.981 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=1.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8218.377 E(kin)=2751.349 temperature=193.791 | | Etotal =-10969.726 grad(E)=21.502 E(BOND)=1007.104 E(ANGL)=763.127 | | E(DIHE)=701.185 E(IMPR)=87.810 E(VDW )=660.359 E(ELEC)=-15077.221 | | E(HARM)=864.853 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=17.901 | | 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 150 steps ----------------------- | E(kin)+E(total)=443.220 E(kin)=204.053 temperature=14.372 | | Etotal =330.499 grad(E)=1.745 E(BOND)=94.592 E(ANGL)=95.957 | | E(DIHE)=4.492 E(IMPR)=7.594 E(VDW )=41.436 E(ELEC)=66.134 | | E(HARM)=219.841 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8053.452 E(kin)=2766.613 temperature=194.866 | | Etotal =-10820.066 grad(E)=21.910 E(BOND)=1093.668 E(ANGL)=709.917 | | E(DIHE)=704.169 E(IMPR)=83.090 E(VDW )=696.170 E(ELEC)=-14955.757 | | E(HARM)=826.414 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=16.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8064.094 E(kin)=2839.163 temperature=199.976 | | Etotal =-10903.257 grad(E)=21.794 E(BOND)=1019.769 E(ANGL)=758.269 | | E(DIHE)=702.178 E(IMPR)=80.947 E(VDW )=628.273 E(ELEC)=-15010.036 | | E(HARM)=894.175 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=18.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.696 E(kin)=76.030 temperature=5.355 | | Etotal =73.981 grad(E)=0.830 E(BOND)=55.731 E(ANGL)=42.014 | | E(DIHE)=2.019 E(IMPR)=3.954 E(VDW )=24.556 E(ELEC)=38.644 | | E(HARM)=30.844 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8179.806 E(kin)=2773.303 temperature=195.338 | | Etotal =-10953.109 grad(E)=21.575 E(BOND)=1010.270 E(ANGL)=761.912 | | E(DIHE)=701.433 E(IMPR)=86.094 E(VDW )=652.338 E(ELEC)=-15060.425 | | E(HARM)=872.183 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=18.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=389.670 E(kin)=184.714 temperature=13.010 | | Etotal =290.033 grad(E)=1.572 E(BOND)=86.703 E(ANGL)=85.741 | | E(DIHE)=4.042 E(IMPR)=7.483 E(VDW )=40.392 E(ELEC)=67.082 | | E(HARM)=191.433 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.66458 -13.98156 -5.37592 velocity [A/ps] : -0.00897 -0.03672 -0.01953 ang. mom. [amu A/ps] : 157319.16931 135473.36112 78991.42478 kin. ener. [Kcal/mol] : 0.51514 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: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1838 atoms have been selected out of 4763 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.66458 -13.98156 -5.37592 velocity [A/ps] : -0.00831 0.00836 -0.02082 ang. mom. [amu A/ps] : -68503.73394-144006.08779 241416.32795 kin. ener. [Kcal/mol] : 0.16290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.66458 -13.98156 -5.37592 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)=-7297.073 E(kin)=4349.407 temperature=306.350 | | Etotal =-11646.479 grad(E)=21.495 E(BOND)=1093.668 E(ANGL)=709.917 | | E(DIHE)=704.169 E(IMPR)=83.090 E(VDW )=696.170 E(ELEC)=-14955.757 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=16.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5240.206 E(kin)=4114.455 temperature=289.802 | | Etotal =-9354.661 grad(E)=28.814 E(BOND)=1661.688 E(ANGL)=1174.974 | | E(DIHE)=698.365 E(IMPR)=97.579 E(VDW )=545.229 E(ELEC)=-14817.705 | | E(HARM)=1259.848 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=21.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6109.203 E(kin)=3921.787 temperature=276.231 | | Etotal =-10030.990 grad(E)=26.826 E(BOND)=1444.758 E(ANGL)=1030.433 | | E(DIHE)=697.538 E(IMPR)=91.120 E(VDW )=649.534 E(ELEC)=-14961.944 | | E(HARM)=988.373 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=24.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=691.058 E(kin)=190.166 temperature=13.394 | | Etotal =614.628 grad(E)=1.686 E(BOND)=113.478 E(ANGL)=123.384 | | E(DIHE)=4.006 E(IMPR)=5.564 E(VDW )=63.448 E(ELEC)=81.314 | | E(HARM)=440.704 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5249.403 E(kin)=4232.903 temperature=298.145 | | Etotal =-9482.306 grad(E)=28.967 E(BOND)=1536.926 E(ANGL)=1212.686 | | E(DIHE)=687.850 E(IMPR)=103.970 E(VDW )=748.054 E(ELEC)=-15017.116 | | E(HARM)=1214.720 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=22.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5228.734 E(kin)=4264.135 temperature=300.344 | | Etotal =-9492.870 grad(E)=28.353 E(BOND)=1559.024 E(ANGL)=1156.436 | | E(DIHE)=691.770 E(IMPR)=101.142 E(VDW )=659.737 E(ELEC)=-14888.307 | | E(HARM)=1198.823 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=22.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.851 E(kin)=92.991 temperature=6.550 | | Etotal =90.982 grad(E)=0.771 E(BOND)=63.549 E(ANGL)=55.618 | | E(DIHE)=2.952 E(IMPR)=4.206 E(VDW )=57.933 E(ELEC)=75.460 | | E(HARM)=15.887 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5668.969 E(kin)=4092.961 temperature=288.288 | | Etotal =-9761.930 grad(E)=27.590 E(BOND)=1501.891 E(ANGL)=1093.434 | | E(DIHE)=694.654 E(IMPR)=96.131 E(VDW )=654.636 E(ELEC)=-14925.125 | | E(HARM)=1093.598 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=23.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=657.848 E(kin)=227.389 temperature=16.016 | | Etotal =515.185 grad(E)=1.517 E(BOND)=108.268 E(ANGL)=114.576 | | E(DIHE)=4.550 E(IMPR)=7.031 E(VDW )=60.967 E(ELEC)=86.653 | | E(HARM)=329.103 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5268.783 E(kin)=4268.526 temperature=300.654 | | Etotal =-9537.309 grad(E)=28.216 E(BOND)=1553.230 E(ANGL)=1089.907 | | E(DIHE)=697.830 E(IMPR)=96.480 E(VDW )=637.646 E(ELEC)=-14811.231 | | E(HARM)=1174.731 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=15.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5259.463 E(kin)=4262.212 temperature=300.209 | | Etotal =-9521.674 grad(E)=28.313 E(BOND)=1554.970 E(ANGL)=1126.222 | | E(DIHE)=693.203 E(IMPR)=96.968 E(VDW )=691.610 E(ELEC)=-14891.225 | | E(HARM)=1178.459 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=21.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.812 E(kin)=76.121 temperature=5.362 | | Etotal =75.214 grad(E)=0.675 E(BOND)=55.542 E(ANGL)=44.002 | | E(DIHE)=2.469 E(IMPR)=4.080 E(VDW )=47.253 E(ELEC)=65.016 | | E(HARM)=20.519 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5532.467 E(kin)=4149.378 temperature=292.261 | | Etotal =-9681.845 grad(E)=27.831 E(BOND)=1519.584 E(ANGL)=1104.364 | | E(DIHE)=694.170 E(IMPR)=96.410 E(VDW )=666.960 E(ELEC)=-14913.825 | | E(HARM)=1121.885 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=22.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=570.860 E(kin)=206.804 temperature=14.566 | | Etotal =437.786 grad(E)=1.343 E(BOND)=97.309 E(ANGL)=98.163 | | E(DIHE)=4.037 E(IMPR)=6.218 E(VDW )=59.380 E(ELEC)=81.672 | | E(HARM)=271.931 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=4.195 | | 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 461778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5347.876 E(kin)=4317.657 temperature=304.114 | | Etotal =-9665.533 grad(E)=27.296 E(BOND)=1532.128 E(ANGL)=1072.457 | | E(DIHE)=705.343 E(IMPR)=100.448 E(VDW )=690.289 E(ELEC)=-14860.997 | | E(HARM)=1066.104 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5305.335 E(kin)=4273.477 temperature=301.002 | | Etotal =-9578.812 grad(E)=28.126 E(BOND)=1543.181 E(ANGL)=1093.115 | | E(DIHE)=700.946 E(IMPR)=94.260 E(VDW )=644.302 E(ELEC)=-14837.749 | | E(HARM)=1153.854 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=22.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.640 E(kin)=62.520 temperature=4.404 | | Etotal =67.077 grad(E)=0.535 E(BOND)=41.450 E(ANGL)=34.734 | | E(DIHE)=3.242 E(IMPR)=2.493 E(VDW )=19.060 E(ELEC)=17.231 | | E(HARM)=53.467 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5475.684 E(kin)=4180.403 temperature=294.447 | | Etotal =-9656.087 grad(E)=27.905 E(BOND)=1525.483 E(ANGL)=1101.551 | | E(DIHE)=695.864 E(IMPR)=95.872 E(VDW )=661.296 E(ELEC)=-14894.806 | | E(HARM)=1129.877 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=22.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=504.300 E(kin)=189.580 temperature=13.353 | | Etotal =383.220 grad(E)=1.200 E(BOND)=87.383 E(ANGL)=86.904 | | E(DIHE)=4.843 E(IMPR)=5.605 E(VDW )=53.213 E(ELEC)=78.499 | | E(HARM)=237.415 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.66463 -13.98246 -5.36690 velocity [A/ps] : 0.01062 -0.03242 -0.02805 ang. mom. [amu A/ps] : 74422.08573 171766.35401 135808.40992 kin. ener. [Kcal/mol] : 0.55502 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: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1838 atoms have been selected out of 4763 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.66463 -13.98246 -5.36690 velocity [A/ps] : 0.01277 0.02162 0.00934 ang. mom. [amu A/ps] : -45406.99218-124243.07027 -16091.93911 kin. ener. [Kcal/mol] : 0.20427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.66463 -13.98246 -5.36690 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)=-5148.054 E(kin)=5583.582 temperature=393.280 | | Etotal =-10731.637 grad(E)=26.886 E(BOND)=1532.128 E(ANGL)=1072.457 | | E(DIHE)=705.343 E(IMPR)=100.448 E(VDW )=690.289 E(ELEC)=-14860.997 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2471.721 E(kin)=5488.715 temperature=386.598 | | Etotal =-7960.436 grad(E)=33.962 E(BOND)=2185.868 E(ANGL)=1479.324 | | E(DIHE)=691.699 E(IMPR)=110.445 E(VDW )=551.726 E(ELEC)=-14630.787 | | E(HARM)=1611.178 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=29.724 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3580.234 E(kin)=5241.149 temperature=369.160 | | Etotal =-8821.384 grad(E)=31.705 E(BOND)=1899.360 E(ANGL)=1368.143 | | E(DIHE)=697.758 E(IMPR)=107.619 E(VDW )=656.259 E(ELEC)=-14842.310 | | E(HARM)=1254.413 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=28.872 | | 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 50 steps ----------------------- | E(kin)+E(total)=885.678 E(kin)=218.132 temperature=15.364 | | Etotal =770.639 grad(E)=1.634 E(BOND)=140.567 E(ANGL)=122.027 | | E(DIHE)=5.096 E(IMPR)=4.834 E(VDW )=67.912 E(ELEC)=109.507 | | E(HARM)=561.846 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2420.832 E(kin)=5611.697 temperature=395.260 | | Etotal =-8032.528 grad(E)=34.513 E(BOND)=2101.405 E(ANGL)=1652.099 | | E(DIHE)=679.385 E(IMPR)=119.250 E(VDW )=734.287 E(ELEC)=-14833.717 | | E(HARM)=1483.627 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=26.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.733 E(kin)=5674.980 temperature=399.717 | | Etotal =-8113.713 grad(E)=33.418 E(BOND)=2067.142 E(ANGL)=1519.659 | | E(DIHE)=682.282 E(IMPR)=112.945 E(VDW )=614.649 E(ELEC)=-14627.780 | | E(HARM)=1483.664 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=25.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.515 E(kin)=86.371 temperature=6.084 | | Etotal =85.797 grad(E)=0.790 E(BOND)=51.682 E(ANGL)=63.362 | | E(DIHE)=3.588 E(IMPR)=6.147 E(VDW )=54.058 E(ELEC)=88.157 | | E(HARM)=33.415 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3009.484 E(kin)=5458.065 temperature=384.439 | | Etotal =-8467.548 grad(E)=32.561 E(BOND)=1983.251 E(ANGL)=1443.901 | | E(DIHE)=690.020 E(IMPR)=110.282 E(VDW )=635.454 E(ELEC)=-14735.045 | | E(HARM)=1369.039 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=27.118 | | 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 100 steps ----------------------- | E(kin)+E(total)=847.369 E(kin)=273.081 temperature=19.234 | | Etotal =652.550 grad(E)=1.543 E(BOND)=135.102 E(ANGL)=123.256 | | E(DIHE)=8.905 E(IMPR)=6.138 E(VDW )=64.807 E(ELEC)=146.245 | | E(HARM)=414.165 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2518.494 E(kin)=5641.320 temperature=397.346 | | Etotal =-8159.814 grad(E)=33.464 E(BOND)=2041.513 E(ANGL)=1554.264 | | E(DIHE)=696.598 E(IMPR)=114.351 E(VDW )=662.007 E(ELEC)=-14685.868 | | E(HARM)=1429.230 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=21.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.083 E(kin)=5694.098 temperature=401.064 | | Etotal =-8163.181 grad(E)=33.384 E(BOND)=2058.788 E(ANGL)=1494.214 | | E(DIHE)=687.313 E(IMPR)=110.634 E(VDW )=718.874 E(ELEC)=-14722.060 | | E(HARM)=1450.713 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=29.383 | | 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)=46.164 E(kin)=79.499 temperature=5.599 | | Etotal =89.916 grad(E)=0.741 E(BOND)=42.992 E(ANGL)=56.147 | | E(DIHE)=4.643 E(IMPR)=4.654 E(VDW )=42.704 E(ELEC)=52.918 | | E(HARM)=41.031 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2829.350 E(kin)=5536.742 temperature=389.980 | | Etotal =-8366.093 grad(E)=32.836 E(BOND)=2008.430 E(ANGL)=1460.672 | | E(DIHE)=689.117 E(IMPR)=110.399 E(VDW )=663.261 E(ELEC)=-14730.717 | | E(HARM)=1396.264 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=27.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=737.764 E(kin)=253.382 temperature=17.847 | | Etotal =554.223 grad(E)=1.386 E(BOND)=118.543 E(ANGL)=108.358 | | E(DIHE)=7.854 E(IMPR)=5.689 E(VDW )=70.387 E(ELEC)=123.407 | | E(HARM)=341.172 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=3.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2598.135 E(kin)=5751.838 temperature=405.131 | | Etotal =-8349.973 grad(E)=32.677 E(BOND)=2066.139 E(ANGL)=1395.954 | | E(DIHE)=704.277 E(IMPR)=103.215 E(VDW )=675.910 E(ELEC)=-14655.808 | | E(HARM)=1322.897 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=25.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.786 E(kin)=5694.751 temperature=401.110 | | Etotal =-8236.537 grad(E)=33.269 E(BOND)=2049.766 E(ANGL)=1468.983 | | E(DIHE)=694.561 E(IMPR)=103.110 E(VDW )=628.046 E(ELEC)=-14640.644 | | E(HARM)=1423.998 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=26.160 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.840 E(kin)=55.853 temperature=3.934 | | Etotal =62.730 grad(E)=0.557 E(BOND)=38.478 E(ANGL)=50.737 | | E(DIHE)=5.693 E(IMPR)=4.172 E(VDW )=26.610 E(ELEC)=22.375 | | E(HARM)=42.431 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2757.459 E(kin)=5576.245 temperature=392.763 | | Etotal =-8333.704 grad(E)=32.944 E(BOND)=2018.764 E(ANGL)=1462.750 | | E(DIHE)=690.478 E(IMPR)=108.577 E(VDW )=654.457 E(ELEC)=-14708.199 | | E(HARM)=1403.197 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=27.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=651.027 E(kin)=231.545 temperature=16.309 | | Etotal =484.255 grad(E)=1.246 E(BOND)=105.971 E(ANGL)=97.276 | | E(DIHE)=7.741 E(IMPR)=6.212 E(VDW )=64.228 E(ELEC)=114.317 | | E(HARM)=296.468 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=3.913 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.66426 -13.98206 -5.36719 velocity [A/ps] : 0.04409 0.03069 -0.01881 ang. mom. [amu A/ps] :-244587.81096-109225.96338-220394.27341 kin. ener. [Kcal/mol] : 0.92190 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: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1838 atoms have been selected out of 4763 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.66426 -13.98206 -5.36719 velocity [A/ps] : 0.00895 0.00070 -0.00735 ang. mom. [amu A/ps] : 134625.79841 -16338.32161 48133.48527 kin. ener. [Kcal/mol] : 0.03828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.66426 -13.98206 -5.36719 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)=-2499.593 E(kin)=7173.277 temperature=505.250 | | Etotal =-9672.870 grad(E)=32.222 E(BOND)=2066.139 E(ANGL)=1395.954 | | E(DIHE)=704.277 E(IMPR)=103.215 E(VDW )=675.910 E(ELEC)=-14655.808 | | E(HARM)=0.000 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=25.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=437.139 E(kin)=6993.289 temperature=492.572 | | Etotal =-6556.151 grad(E)=38.280 E(BOND)=2546.573 E(ANGL)=1905.837 | | E(DIHE)=690.496 E(IMPR)=124.562 E(VDW )=570.458 E(ELEC)=-14405.934 | | E(HARM)=1974.956 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=26.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-884.251 E(kin)=6616.232 temperature=466.014 | | Etotal =-7500.483 grad(E)=36.581 E(BOND)=2380.103 E(ANGL)=1710.723 | | E(DIHE)=694.295 E(IMPR)=111.246 E(VDW )=649.775 E(ELEC)=-14578.931 | | E(HARM)=1489.919 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=29.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1012.369 E(kin)=248.323 temperature=17.491 | | Etotal =940.369 grad(E)=1.677 E(BOND)=163.856 E(ANGL)=143.787 | | E(DIHE)=4.757 E(IMPR)=6.844 E(VDW )=69.977 E(ELEC)=96.287 | | E(HARM)=680.951 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=453.784 E(kin)=6974.740 temperature=491.266 | | Etotal =-6520.956 grad(E)=39.243 E(BOND)=2575.196 E(ANGL)=2043.709 | | E(DIHE)=683.313 E(IMPR)=131.799 E(VDW )=769.326 E(ELEC)=-14581.060 | | E(HARM)=1821.846 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=26.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=449.617 E(kin)=7096.636 temperature=499.852 | | Etotal =-6647.019 grad(E)=38.451 E(BOND)=2583.120 E(ANGL)=1879.612 | | E(DIHE)=687.918 E(IMPR)=119.792 E(VDW )=653.496 E(ELEC)=-14405.607 | | E(HARM)=1791.449 E(CDIH)=10.009 E(NCS )=0.000 E(NOE )=33.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.840 E(kin)=101.777 temperature=7.169 | | Etotal =108.949 grad(E)=0.782 E(BOND)=45.203 E(ANGL)=85.547 | | E(DIHE)=5.266 E(IMPR)=7.275 E(VDW )=83.702 E(ELEC)=69.890 | | E(HARM)=58.621 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-217.317 E(kin)=6856.434 temperature=482.933 | | Etotal =-7073.751 grad(E)=37.516 E(BOND)=2481.612 E(ANGL)=1795.168 | | E(DIHE)=691.107 E(IMPR)=115.519 E(VDW )=651.635 E(ELEC)=-14492.269 | | E(HARM)=1640.684 E(CDIH)=11.221 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=978.903 E(kin)=306.118 temperature=21.561 | | Etotal =793.840 grad(E)=1.608 E(BOND)=157.322 E(ANGL)=145.353 | | E(DIHE)=5.945 E(IMPR)=8.255 E(VDW )=77.168 E(ELEC)=120.782 | | E(HARM)=506.257 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=3.731 | | 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 462578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=409.197 E(kin)=7053.279 temperature=496.798 | | Etotal =-6644.082 grad(E)=38.244 E(BOND)=2701.351 E(ANGL)=1841.419 | | E(DIHE)=694.048 E(IMPR)=120.028 E(VDW )=618.735 E(ELEC)=-14414.510 | | E(HARM)=1760.281 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=402.239 E(kin)=7107.388 temperature=500.609 | | Etotal =-6705.149 grad(E)=38.315 E(BOND)=2569.843 E(ANGL)=1871.548 | | E(DIHE)=684.561 E(IMPR)=127.240 E(VDW )=649.634 E(ELEC)=-14421.788 | | E(HARM)=1774.820 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=29.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.169 E(kin)=106.947 temperature=7.533 | | Etotal =112.755 grad(E)=0.901 E(BOND)=67.217 E(ANGL)=62.686 | | E(DIHE)=4.534 E(IMPR)=4.222 E(VDW )=42.675 E(ELEC)=67.760 | | E(HARM)=28.405 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=2.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10.798 E(kin)=6940.085 temperature=488.825 | | Etotal =-6950.883 grad(E)=37.782 E(BOND)=2511.022 E(ANGL)=1820.628 | | E(DIHE)=688.925 E(IMPR)=119.426 E(VDW )=650.968 E(ELEC)=-14468.776 | | E(HARM)=1685.396 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=30.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=851.397 E(kin)=283.337 temperature=19.957 | | Etotal =674.204 grad(E)=1.462 E(BOND)=140.485 E(ANGL)=129.194 | | E(DIHE)=6.320 E(IMPR)=9.050 E(VDW )=67.660 E(ELEC)=111.175 | | E(HARM)=418.487 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=217.903 E(kin)=7212.860 temperature=508.038 | | Etotal =-6994.958 grad(E)=37.810 E(BOND)=2501.531 E(ANGL)=1857.846 | | E(DIHE)=704.600 E(IMPR)=114.757 E(VDW )=726.096 E(ELEC)=-14506.085 | | E(HARM)=1550.033 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=42.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=330.433 E(kin)=7135.725 temperature=502.605 | | Etotal =-6805.293 grad(E)=38.272 E(BOND)=2565.090 E(ANGL)=1823.111 | | E(DIHE)=693.721 E(IMPR)=113.896 E(VDW )=649.033 E(ELEC)=-14390.074 | | E(HARM)=1695.625 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=33.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.251 E(kin)=60.252 temperature=4.244 | | Etotal =88.532 grad(E)=0.480 E(BOND)=49.490 E(ANGL)=49.579 | | E(DIHE)=8.965 E(IMPR)=2.613 E(VDW )=40.895 E(ELEC)=59.851 | | E(HARM)=58.320 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=74.509 E(kin)=6988.995 temperature=492.270 | | Etotal =-6914.486 grad(E)=37.905 E(BOND)=2524.539 E(ANGL)=1821.249 | | E(DIHE)=690.124 E(IMPR)=118.044 E(VDW )=650.484 E(ELEC)=-14449.100 | | E(HARM)=1687.953 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=752.516 E(kin)=261.331 temperature=18.407 | | Etotal =588.938 grad(E)=1.306 E(BOND)=126.343 E(ANGL)=114.604 | | E(DIHE)=7.373 E(IMPR)=8.299 E(VDW )=62.066 E(ELEC)=106.427 | | E(HARM)=363.618 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.03677 -0.00155 -0.00720 ang. mom. [amu A/ps] : -72347.51002-261694.23343-122595.05707 kin. ener. [Kcal/mol] : 0.40027 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: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4763 SELRPN: 0 atoms have been selected out of 4763 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.06287 -0.00129 -0.01849 ang. mom. [amu A/ps] : 13904.88509-229994.14834-190889.65008 kin. ener. [Kcal/mol] : 1.22270 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 12172 exclusions, 4145 interactions(1-4) and 8027 GB exclusions NBONDS: found 462729 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)=-108.639 E(kin)=7027.151 temperature=494.957 | | Etotal =-7135.790 grad(E)=37.345 E(BOND)=2501.531 E(ANGL)=1857.846 | | E(DIHE)=2113.801 E(IMPR)=114.757 E(VDW )=726.096 E(ELEC)=-14506.085 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=42.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-392.656 E(kin)=7215.908 temperature=508.253 | | Etotal =-7608.565 grad(E)=36.640 E(BOND)=2323.063 E(ANGL)=2086.318 | | E(DIHE)=1698.998 E(IMPR)=166.021 E(VDW )=528.974 E(ELEC)=-14472.514 | | E(HARM)=0.000 E(CDIH)=15.081 E(NCS )=0.000 E(NOE )=45.494 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-136.626 E(kin)=7137.648 temperature=502.740 | | Etotal =-7274.274 grad(E)=37.245 E(BOND)=2416.381 E(ANGL)=1986.212 | | E(DIHE)=1875.574 E(IMPR)=131.114 E(VDW )=718.201 E(ELEC)=-14448.943 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=34.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.219 E(kin)=75.282 temperature=5.302 | | Etotal =160.256 grad(E)=0.454 E(BOND)=47.881 E(ANGL)=75.277 | | E(DIHE)=115.781 E(IMPR)=16.773 E(VDW )=82.802 E(ELEC)=28.603 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-733.241 E(kin)=7107.767 temperature=500.636 | | Etotal =-7841.009 grad(E)=36.789 E(BOND)=2381.717 E(ANGL)=2049.490 | | E(DIHE)=1661.410 E(IMPR)=168.513 E(VDW )=533.700 E(ELEC)=-14690.340 | | E(HARM)=0.000 E(CDIH)=19.356 E(NCS )=0.000 E(NOE )=35.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-582.697 E(kin)=7139.440 temperature=502.866 | | Etotal =-7722.137 grad(E)=36.626 E(BOND)=2332.735 E(ANGL)=2057.433 | | E(DIHE)=1698.744 E(IMPR)=170.662 E(VDW )=473.488 E(ELEC)=-14510.687 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=41.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.348 E(kin)=58.267 temperature=4.104 | | Etotal =120.095 grad(E)=0.420 E(BOND)=43.672 E(ANGL)=46.968 | | E(DIHE)=17.961 E(IMPR)=5.065 E(VDW )=43.515 E(ELEC)=109.823 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=3.982 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-359.662 E(kin)=7138.544 temperature=502.803 | | Etotal =-7498.205 grad(E)=36.935 E(BOND)=2374.558 E(ANGL)=2021.822 | | E(DIHE)=1787.159 E(IMPR)=150.888 E(VDW )=595.844 E(ELEC)=-14479.815 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=38.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.812 E(kin)=67.320 temperature=4.742 | | Etotal =264.948 grad(E)=0.536 E(BOND)=62.041 E(ANGL)=72.142 | | E(DIHE)=121.165 E(IMPR)=23.334 E(VDW )=139.090 E(ELEC)=85.981 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=6.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1121.083 E(kin)=7121.873 temperature=501.629 | | Etotal =-8242.956 grad(E)=36.153 E(BOND)=2254.243 E(ANGL)=2128.329 | | E(DIHE)=1639.219 E(IMPR)=165.180 E(VDW )=581.856 E(ELEC)=-15059.950 | | E(HARM)=0.000 E(CDIH)=14.221 E(NCS )=0.000 E(NOE )=33.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-934.132 E(kin)=7147.237 temperature=503.416 | | Etotal =-8081.369 grad(E)=36.167 E(BOND)=2295.387 E(ANGL)=2037.032 | | E(DIHE)=1656.725 E(IMPR)=164.903 E(VDW )=581.300 E(ELEC)=-14876.451 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=46.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.279 E(kin)=57.922 temperature=4.080 | | Etotal =131.094 grad(E)=0.591 E(BOND)=42.033 E(ANGL)=47.126 | | E(DIHE)=7.633 E(IMPR)=6.478 E(VDW )=21.652 E(ELEC)=136.223 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=7.606 | | 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)=-551.152 E(kin)=7141.442 temperature=503.007 | | Etotal =-7692.593 grad(E)=36.679 E(BOND)=2348.167 E(ANGL)=2026.892 | | E(DIHE)=1743.681 E(IMPR)=155.559 E(VDW )=590.996 E(ELEC)=-14612.027 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=40.974 | | 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 150 steps ----------------------- | E(kin)+E(total)=345.131 E(kin)=64.470 temperature=4.541 | | Etotal =357.911 grad(E)=0.663 E(BOND)=67.438 E(ANGL)=65.279 | | E(DIHE)=116.565 E(IMPR)=20.509 E(VDW )=114.458 E(ELEC)=214.648 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=7.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1364.932 E(kin)=7152.315 temperature=503.773 | | Etotal =-8517.247 grad(E)=35.677 E(BOND)=2228.597 E(ANGL)=1962.958 | | E(DIHE)=1618.517 E(IMPR)=167.418 E(VDW )=651.595 E(ELEC)=-15205.675 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=40.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.331 E(kin)=7129.160 temperature=502.142 | | Etotal =-8349.490 grad(E)=35.801 E(BOND)=2257.418 E(ANGL)=2072.738 | | E(DIHE)=1622.923 E(IMPR)=171.025 E(VDW )=615.340 E(ELEC)=-15145.692 | | E(HARM)=0.000 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=40.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.729 E(kin)=43.478 temperature=3.062 | | Etotal =92.230 grad(E)=0.390 E(BOND)=35.640 E(ANGL)=48.622 | | E(DIHE)=17.524 E(IMPR)=4.971 E(VDW )=33.303 E(ELEC)=64.514 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=3.954 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-718.446 E(kin)=7138.371 temperature=502.791 | | Etotal =-7856.818 grad(E)=36.460 E(BOND)=2325.480 E(ANGL)=2038.354 | | E(DIHE)=1713.491 E(IMPR)=159.426 E(VDW )=597.082 E(ELEC)=-14745.443 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=40.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.627 E(kin)=60.151 temperature=4.237 | | Etotal =423.215 grad(E)=0.716 E(BOND)=72.613 E(ANGL)=64.661 | | E(DIHE)=114.024 E(IMPR)=19.144 E(VDW )=101.064 E(ELEC)=298.321 | | E(HARM)=0.000 E(CDIH)=4.304 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 477742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1357.510 E(kin)=7112.873 temperature=500.995 | | Etotal =-8470.383 grad(E)=35.523 E(BOND)=2274.683 E(ANGL)=2039.208 | | E(DIHE)=1640.480 E(IMPR)=184.713 E(VDW )=583.651 E(ELEC)=-15247.597 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=48.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1401.218 E(kin)=7095.936 temperature=499.802 | | Etotal =-8497.154 grad(E)=35.600 E(BOND)=2243.349 E(ANGL)=2056.169 | | E(DIHE)=1631.071 E(IMPR)=174.688 E(VDW )=634.973 E(ELEC)=-15299.375 | | E(HARM)=0.000 E(CDIH)=13.392 E(NCS )=0.000 E(NOE )=48.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.202 E(kin)=39.407 temperature=2.776 | | Etotal =45.201 grad(E)=0.286 E(BOND)=35.364 E(ANGL)=47.203 | | E(DIHE)=14.367 E(IMPR)=6.075 E(VDW )=23.359 E(ELEC)=53.386 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=7.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-855.001 E(kin)=7129.884 temperature=502.193 | | Etotal =-7984.885 grad(E)=36.288 E(BOND)=2309.054 E(ANGL)=2041.917 | | E(DIHE)=1697.007 E(IMPR)=162.478 E(VDW )=604.660 E(ELEC)=-14856.230 | | E(HARM)=0.000 E(CDIH)=13.821 E(NCS )=0.000 E(NOE )=42.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=462.817 E(kin)=59.104 temperature=4.163 | | Etotal =457.496 grad(E)=0.738 E(BOND)=74.481 E(ANGL)=61.978 | | E(DIHE)=107.375 E(IMPR)=18.381 E(VDW )=92.249 E(ELEC)=347.651 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1571.772 E(kin)=7166.891 temperature=504.800 | | Etotal =-8738.663 grad(E)=35.215 E(BOND)=2204.988 E(ANGL)=2029.307 | | E(DIHE)=1584.339 E(IMPR)=176.336 E(VDW )=643.042 E(ELEC)=-15451.510 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=61.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1489.265 E(kin)=7126.043 temperature=501.923 | | Etotal =-8615.308 grad(E)=35.504 E(BOND)=2233.959 E(ANGL)=2080.248 | | E(DIHE)=1598.615 E(IMPR)=181.418 E(VDW )=633.995 E(ELEC)=-15416.350 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=58.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.996 E(kin)=59.966 temperature=4.224 | | Etotal =62.567 grad(E)=0.240 E(BOND)=29.139 E(ANGL)=44.984 | | E(DIHE)=16.358 E(IMPR)=8.639 E(VDW )=49.457 E(ELEC)=73.400 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=9.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-960.711 E(kin)=7129.244 temperature=502.148 | | Etotal =-8089.955 grad(E)=36.157 E(BOND)=2296.538 E(ANGL)=2048.305 | | E(DIHE)=1680.608 E(IMPR)=165.635 E(VDW )=609.549 E(ELEC)=-14949.583 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=45.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=484.535 E(kin)=59.266 temperature=4.174 | | Etotal =479.864 grad(E)=0.741 E(BOND)=74.483 E(ANGL)=61.175 | | E(DIHE)=104.867 E(IMPR)=18.542 E(VDW )=87.286 E(ELEC)=381.038 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=10.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1844.189 E(kin)=7045.676 temperature=496.262 | | Etotal =-8889.865 grad(E)=35.573 E(BOND)=2204.750 E(ANGL)=2030.308 | | E(DIHE)=1575.568 E(IMPR)=195.671 E(VDW )=554.180 E(ELEC)=-15509.054 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=45.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.453 E(kin)=7130.980 temperature=502.271 | | Etotal =-8824.433 grad(E)=35.290 E(BOND)=2204.822 E(ANGL)=2028.620 | | E(DIHE)=1575.669 E(IMPR)=185.535 E(VDW )=592.039 E(ELEC)=-15481.687 | | E(HARM)=0.000 E(CDIH)=16.766 E(NCS )=0.000 E(NOE )=53.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.166 E(kin)=36.861 temperature=2.596 | | Etotal =98.561 grad(E)=0.225 E(BOND)=42.496 E(ANGL)=48.399 | | E(DIHE)=7.414 E(IMPR)=5.526 E(VDW )=44.714 E(ELEC)=26.684 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=8.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1065.389 E(kin)=7129.492 temperature=502.166 | | Etotal =-8194.881 grad(E)=36.033 E(BOND)=2283.436 E(ANGL)=2045.493 | | E(DIHE)=1665.617 E(IMPR)=168.478 E(VDW )=607.048 E(ELEC)=-15025.598 | | E(HARM)=0.000 E(CDIH)=14.301 E(NCS )=0.000 E(NOE )=46.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=517.749 E(kin)=56.614 temperature=3.988 | | Etotal =514.605 grad(E)=0.755 E(BOND)=77.738 E(ANGL)=59.915 | | E(DIHE)=103.838 E(IMPR)=18.642 E(VDW )=82.786 E(ELEC)=399.023 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1759.034 E(kin)=7061.706 temperature=497.391 | | Etotal =-8820.740 grad(E)=35.519 E(BOND)=2193.555 E(ANGL)=2021.236 | | E(DIHE)=1580.493 E(IMPR)=180.766 E(VDW )=605.997 E(ELEC)=-15469.926 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=53.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.648 E(kin)=7088.529 temperature=499.281 | | Etotal =-8929.177 grad(E)=35.188 E(BOND)=2190.856 E(ANGL)=1996.473 | | E(DIHE)=1571.818 E(IMPR)=187.899 E(VDW )=610.585 E(ELEC)=-15552.494 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=49.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.419 E(kin)=45.317 temperature=3.192 | | Etotal =60.751 grad(E)=0.341 E(BOND)=32.360 E(ANGL)=29.552 | | E(DIHE)=7.356 E(IMPR)=8.926 E(VDW )=22.793 E(ELEC)=44.453 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=7.883 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1162.296 E(kin)=7124.372 temperature=501.805 | | Etotal =-8286.668 grad(E)=35.927 E(BOND)=2271.863 E(ANGL)=2039.366 | | E(DIHE)=1653.892 E(IMPR)=170.905 E(VDW )=607.490 E(ELEC)=-15091.460 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=46.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=548.103 E(kin)=56.962 temperature=4.012 | | Etotal =539.584 grad(E)=0.769 E(BOND)=79.725 E(ANGL)=59.271 | | E(DIHE)=101.998 E(IMPR)=18.850 E(VDW )=77.866 E(ELEC)=412.224 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=10.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1801.496 E(kin)=7126.464 temperature=501.953 | | Etotal =-8927.960 grad(E)=35.051 E(BOND)=2202.060 E(ANGL)=2085.401 | | E(DIHE)=1563.323 E(IMPR)=180.117 E(VDW )=624.200 E(ELEC)=-15656.020 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=61.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.531 E(kin)=7105.238 temperature=500.457 | | Etotal =-8877.768 grad(E)=35.269 E(BOND)=2200.719 E(ANGL)=2060.538 | | E(DIHE)=1573.410 E(IMPR)=186.279 E(VDW )=582.320 E(ELEC)=-15551.019 | | E(HARM)=0.000 E(CDIH)=16.614 E(NCS )=0.000 E(NOE )=53.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.078 E(kin)=48.064 temperature=3.385 | | Etotal =54.953 grad(E)=0.406 E(BOND)=39.776 E(ANGL)=41.126 | | E(DIHE)=6.625 E(IMPR)=4.677 E(VDW )=26.185 E(ELEC)=73.964 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=6.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1230.100 E(kin)=7122.246 temperature=501.655 | | Etotal =-8352.346 grad(E)=35.854 E(BOND)=2263.958 E(ANGL)=2041.718 | | E(DIHE)=1644.950 E(IMPR)=172.614 E(VDW )=604.693 E(ELEC)=-15142.522 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=47.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=551.254 E(kin)=56.365 temperature=3.970 | | Etotal =541.890 grad(E)=0.766 E(BOND)=79.533 E(ANGL)=57.922 | | E(DIHE)=99.460 E(IMPR)=18.483 E(VDW )=74.352 E(ELEC)=415.349 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=10.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2148.940 E(kin)=7168.097 temperature=504.885 | | Etotal =-9317.037 grad(E)=34.288 E(BOND)=2092.418 E(ANGL)=1955.683 | | E(DIHE)=1544.222 E(IMPR)=175.804 E(VDW )=561.573 E(ELEC)=-15712.386 | | E(HARM)=0.000 E(CDIH)=19.678 E(NCS )=0.000 E(NOE )=45.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1996.801 E(kin)=7141.180 temperature=502.989 | | Etotal =-9137.981 grad(E)=34.956 E(BOND)=2168.294 E(ANGL)=2043.012 | | E(DIHE)=1555.776 E(IMPR)=182.164 E(VDW )=567.956 E(ELEC)=-15715.044 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=46.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.639 E(kin)=57.181 temperature=4.028 | | Etotal =112.034 grad(E)=0.513 E(BOND)=49.189 E(ANGL)=55.460 | | E(DIHE)=15.345 E(IMPR)=8.702 E(VDW )=34.593 E(ELEC)=36.592 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=9.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1306.770 E(kin)=7124.139 temperature=501.789 | | Etotal =-8430.909 grad(E)=35.764 E(BOND)=2254.392 E(ANGL)=2041.847 | | E(DIHE)=1636.032 E(IMPR)=173.569 E(VDW )=601.020 E(ELEC)=-15199.774 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=47.404 | | E(COUP)=0.000 E(CARB)=0.000 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)=572.288 E(kin)=56.732 temperature=3.996 | | Etotal =566.644 grad(E)=0.792 E(BOND)=82.211 E(ANGL)=57.682 | | E(DIHE)=98.195 E(IMPR)=17.978 E(VDW )=72.226 E(ELEC)=429.997 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=9.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1984.179 E(kin)=7067.009 temperature=497.765 | | Etotal =-9051.188 grad(E)=35.077 E(BOND)=2182.312 E(ANGL)=2052.546 | | E(DIHE)=1576.189 E(IMPR)=164.216 E(VDW )=574.346 E(ELEC)=-15664.209 | | E(HARM)=0.000 E(CDIH)=20.945 E(NCS )=0.000 E(NOE )=42.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2047.067 E(kin)=7077.590 temperature=498.510 | | Etotal =-9124.657 grad(E)=34.888 E(BOND)=2161.425 E(ANGL)=2037.998 | | E(DIHE)=1556.937 E(IMPR)=174.591 E(VDW )=640.135 E(ELEC)=-15759.043 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=47.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.794 E(kin)=46.371 temperature=3.266 | | Etotal =60.522 grad(E)=0.231 E(BOND)=39.600 E(ANGL)=32.169 | | E(DIHE)=8.890 E(IMPR)=4.530 E(VDW )=27.597 E(ELEC)=34.852 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1374.070 E(kin)=7119.907 temperature=501.491 | | Etotal =-8493.977 grad(E)=35.685 E(BOND)=2245.940 E(ANGL)=2041.497 | | E(DIHE)=1628.842 E(IMPR)=173.662 E(VDW )=604.576 E(ELEC)=-15250.617 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=47.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=585.914 E(kin)=57.450 temperature=4.046 | | Etotal =576.199 grad(E)=0.799 E(BOND)=83.672 E(ANGL)=55.857 | | E(DIHE)=96.384 E(IMPR)=17.199 E(VDW )=70.271 E(ELEC)=440.509 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=9.547 | | 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 531159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2141.737 E(kin)=7139.201 temperature=502.850 | | Etotal =-9280.938 grad(E)=34.756 E(BOND)=2130.327 E(ANGL)=2002.838 | | E(DIHE)=1509.417 E(IMPR)=186.519 E(VDW )=545.335 E(ELEC)=-15712.647 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=47.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2072.831 E(kin)=7119.652 temperature=501.473 | | Etotal =-9192.483 grad(E)=34.908 E(BOND)=2156.462 E(ANGL)=2014.367 | | E(DIHE)=1543.272 E(IMPR)=175.827 E(VDW )=556.637 E(ELEC)=-15704.521 | | E(HARM)=0.000 E(CDIH)=15.501 E(NCS )=0.000 E(NOE )=49.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.131 E(kin)=32.812 temperature=2.311 | | Etotal =58.574 grad(E)=0.187 E(BOND)=31.269 E(ANGL)=27.561 | | E(DIHE)=20.329 E(IMPR)=9.172 E(VDW )=13.892 E(ELEC)=25.156 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=8.535 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1432.300 E(kin)=7119.886 temperature=501.489 | | Etotal =-8552.186 grad(E)=35.620 E(BOND)=2238.484 E(ANGL)=2039.237 | | E(DIHE)=1621.711 E(IMPR)=173.842 E(VDW )=600.581 E(ELEC)=-15288.442 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=47.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=593.497 E(kin)=55.814 temperature=3.931 | | Etotal =584.718 grad(E)=0.796 E(BOND)=84.325 E(ANGL)=54.585 | | E(DIHE)=95.444 E(IMPR)=16.689 E(VDW )=68.689 E(ELEC)=440.078 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=9.492 | | 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 540122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2254.625 E(kin)=7046.289 temperature=496.305 | | Etotal =-9300.914 grad(E)=34.885 E(BOND)=2139.475 E(ANGL)=2065.351 | | E(DIHE)=1537.482 E(IMPR)=182.755 E(VDW )=502.861 E(ELEC)=-15796.062 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=45.934 | | 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)=-2219.275 E(kin)=7111.267 temperature=500.882 | | Etotal =-9330.542 grad(E)=34.679 E(BOND)=2138.999 E(ANGL)=2009.197 | | E(DIHE)=1519.050 E(IMPR)=182.083 E(VDW )=558.794 E(ELEC)=-15803.510 | | E(HARM)=0.000 E(CDIH)=18.318 E(NCS )=0.000 E(NOE )=46.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.500 E(kin)=40.065 temperature=2.822 | | Etotal =55.045 grad(E)=0.249 E(BOND)=44.006 E(ANGL)=24.565 | | E(DIHE)=20.116 E(IMPR)=9.797 E(VDW )=54.472 E(ELEC)=44.931 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1492.836 E(kin)=7119.223 temperature=501.443 | | Etotal =-8612.060 grad(E)=35.548 E(BOND)=2230.831 E(ANGL)=2036.926 | | E(DIHE)=1613.814 E(IMPR)=174.476 E(VDW )=597.366 E(ELEC)=-15328.063 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=47.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=607.689 E(kin)=54.812 temperature=3.861 | | Etotal =599.038 grad(E)=0.808 E(BOND)=86.113 E(ANGL)=53.487 | | E(DIHE)=95.855 E(IMPR)=16.410 E(VDW )=68.611 E(ELEC)=444.707 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2186.255 E(kin)=7143.785 temperature=503.173 | | Etotal =-9330.040 grad(E)=34.554 E(BOND)=2093.206 E(ANGL)=2049.541 | | E(DIHE)=1516.490 E(IMPR)=181.170 E(VDW )=506.726 E(ELEC)=-15734.886 | | E(HARM)=0.000 E(CDIH)=24.755 E(NCS )=0.000 E(NOE )=32.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.744 E(kin)=7091.849 temperature=499.514 | | Etotal =-9280.593 grad(E)=34.672 E(BOND)=2136.297 E(ANGL)=2059.840 | | E(DIHE)=1537.174 E(IMPR)=186.988 E(VDW )=538.979 E(ELEC)=-15796.865 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=41.058 | | 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)=31.213 E(kin)=39.930 temperature=2.812 | | Etotal =43.395 grad(E)=0.270 E(BOND)=32.042 E(ANGL)=26.275 | | E(DIHE)=11.649 E(IMPR)=5.586 E(VDW )=42.028 E(ELEC)=43.623 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=5.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1542.544 E(kin)=7117.268 temperature=501.305 | | Etotal =-8659.812 grad(E)=35.485 E(BOND)=2224.079 E(ANGL)=2038.563 | | E(DIHE)=1608.340 E(IMPR)=175.370 E(VDW )=593.196 E(ELEC)=-15361.549 | | E(HARM)=0.000 E(CDIH)=15.088 E(NCS )=0.000 E(NOE )=47.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=612.453 E(kin)=54.344 temperature=3.828 | | Etotal =602.489 grad(E)=0.814 E(BOND)=86.901 E(ANGL)=52.351 | | E(DIHE)=94.505 E(IMPR)=16.207 E(VDW )=68.727 E(ELEC)=445.366 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=9.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2290.421 E(kin)=7135.496 temperature=502.589 | | Etotal =-9425.918 grad(E)=34.652 E(BOND)=2092.857 E(ANGL)=2043.863 | | E(DIHE)=1525.647 E(IMPR)=181.676 E(VDW )=527.406 E(ELEC)=-15861.676 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=52.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.440 E(kin)=7112.420 temperature=500.963 | | Etotal =-9340.860 grad(E)=34.635 E(BOND)=2131.572 E(ANGL)=2032.268 | | E(DIHE)=1529.074 E(IMPR)=186.898 E(VDW )=511.837 E(ELEC)=-15794.567 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=45.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.506 E(kin)=42.517 temperature=2.995 | | Etotal =57.345 grad(E)=0.267 E(BOND)=44.728 E(ANGL)=21.133 | | E(DIHE)=11.459 E(IMPR)=4.806 E(VDW )=17.574 E(ELEC)=39.618 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1588.271 E(kin)=7116.945 temperature=501.282 | | Etotal =-8705.215 grad(E)=35.428 E(BOND)=2217.912 E(ANGL)=2038.143 | | E(DIHE)=1603.055 E(IMPR)=176.138 E(VDW )=587.772 E(ELEC)=-15390.417 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=47.015 | | 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 750 steps ----------------------- | E(kin)+E(total)=615.990 E(kin)=53.651 temperature=3.779 | | Etotal =606.525 grad(E)=0.817 E(BOND)=87.831 E(ANGL)=50.894 | | E(DIHE)=93.464 E(IMPR)=15.968 E(VDW )=69.577 E(ELEC)=443.733 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=8.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2388.346 E(kin)=7130.116 temperature=502.210 | | Etotal =-9518.462 grad(E)=34.711 E(BOND)=2117.494 E(ANGL)=2056.481 | | E(DIHE)=1513.284 E(IMPR)=175.074 E(VDW )=517.569 E(ELEC)=-15946.202 | | E(HARM)=0.000 E(CDIH)=11.559 E(NCS )=0.000 E(NOE )=36.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.674 E(kin)=7110.455 temperature=500.825 | | Etotal =-9426.128 grad(E)=34.584 E(BOND)=2128.364 E(ANGL)=2045.360 | | E(DIHE)=1506.949 E(IMPR)=185.562 E(VDW )=507.728 E(ELEC)=-15866.040 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=53.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.669 E(kin)=28.772 temperature=2.027 | | Etotal =48.551 grad(E)=0.184 E(BOND)=39.019 E(ANGL)=28.514 | | E(DIHE)=8.667 E(IMPR)=7.124 E(VDW )=47.410 E(ELEC)=75.540 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=9.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1633.733 E(kin)=7116.539 temperature=501.253 | | Etotal =-8750.272 grad(E)=35.376 E(BOND)=2212.315 E(ANGL)=2038.594 | | E(DIHE)=1597.049 E(IMPR)=176.727 E(VDW )=582.769 E(ELEC)=-15420.143 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=47.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=621.919 E(kin)=52.466 temperature=3.695 | | Etotal =612.764 grad(E)=0.818 E(BOND)=88.301 E(ANGL)=49.821 | | E(DIHE)=93.464 E(IMPR)=15.729 E(VDW )=71.094 E(ELEC)=445.202 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=9.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2289.107 E(kin)=7055.684 temperature=496.967 | | Etotal =-9344.791 grad(E)=34.868 E(BOND)=2134.740 E(ANGL)=2111.356 | | E(DIHE)=1539.173 E(IMPR)=173.172 E(VDW )=495.563 E(ELEC)=-15849.093 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=38.957 | | 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)=-2405.249 E(kin)=7083.875 temperature=498.953 | | Etotal =-9489.124 grad(E)=34.508 E(BOND)=2124.973 E(ANGL)=2034.953 | | E(DIHE)=1510.955 E(IMPR)=176.029 E(VDW )=518.874 E(ELEC)=-15913.711 | | E(HARM)=0.000 E(CDIH)=16.080 E(NCS )=0.000 E(NOE )=42.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.686 E(kin)=41.873 temperature=2.949 | | Etotal =81.223 grad(E)=0.202 E(BOND)=36.145 E(ANGL)=35.463 | | E(DIHE)=16.095 E(IMPR)=6.626 E(VDW )=17.437 E(ELEC)=70.838 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=9.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1679.117 E(kin)=7114.618 temperature=501.118 | | Etotal =-8793.734 grad(E)=35.325 E(BOND)=2207.177 E(ANGL)=2038.380 | | E(DIHE)=1591.984 E(IMPR)=176.686 E(VDW )=579.011 E(ELEC)=-15449.176 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=47.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=630.223 E(kin)=52.469 temperature=3.696 | | Etotal =619.681 grad(E)=0.821 E(BOND)=88.530 E(ANGL)=49.100 | | E(DIHE)=92.990 E(IMPR)=15.345 E(VDW )=70.717 E(ELEC)=447.580 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=9.195 | | 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 569748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2395.619 E(kin)=7061.895 temperature=497.405 | | Etotal =-9457.514 grad(E)=34.543 E(BOND)=2114.261 E(ANGL)=2044.656 | | E(DIHE)=1484.656 E(IMPR)=172.660 E(VDW )=436.129 E(ELEC)=-15761.588 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=35.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2378.795 E(kin)=7112.254 temperature=500.952 | | Etotal =-9491.049 grad(E)=34.570 E(BOND)=2117.181 E(ANGL)=2045.233 | | E(DIHE)=1512.112 E(IMPR)=180.583 E(VDW )=404.803 E(ELEC)=-15805.699 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=40.687 | | 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)=48.761 E(kin)=51.440 temperature=3.623 | | Etotal =56.197 grad(E)=0.222 E(BOND)=37.951 E(ANGL)=29.269 | | E(DIHE)=14.496 E(IMPR)=4.977 E(VDW )=38.409 E(ELEC)=41.626 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=7.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1717.988 E(kin)=7114.486 temperature=501.109 | | Etotal =-8832.474 grad(E)=35.283 E(BOND)=2202.177 E(ANGL)=2038.761 | | E(DIHE)=1587.547 E(IMPR)=176.903 E(VDW )=569.332 E(ELEC)=-15468.983 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=46.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=633.193 E(kin)=52.415 temperature=3.692 | | Etotal =623.185 grad(E)=0.818 E(BOND)=88.922 E(ANGL)=48.239 | | E(DIHE)=92.267 E(IMPR)=14.985 E(VDW )=79.984 E(ELEC)=442.678 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=9.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2320.159 E(kin)=7027.049 temperature=494.950 | | Etotal =-9347.207 grad(E)=34.861 E(BOND)=2184.696 E(ANGL)=2041.490 | | E(DIHE)=1529.818 E(IMPR)=178.939 E(VDW )=484.467 E(ELEC)=-15820.174 | | E(HARM)=0.000 E(CDIH)=15.408 E(NCS )=0.000 E(NOE )=38.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2368.293 E(kin)=7088.192 temperature=499.257 | | Etotal =-9456.486 grad(E)=34.693 E(BOND)=2128.304 E(ANGL)=2047.791 | | E(DIHE)=1513.931 E(IMPR)=172.948 E(VDW )=441.675 E(ELEC)=-15816.214 | | E(HARM)=0.000 E(CDIH)=17.160 E(NCS )=0.000 E(NOE )=37.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.250 E(kin)=35.704 temperature=2.515 | | Etotal =42.832 grad(E)=0.233 E(BOND)=36.109 E(ANGL)=18.093 | | E(DIHE)=22.676 E(IMPR)=6.414 E(VDW )=26.414 E(ELEC)=38.917 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1752.214 E(kin)=7113.102 temperature=501.011 | | Etotal =-8865.317 grad(E)=35.252 E(BOND)=2198.289 E(ANGL)=2039.236 | | E(DIHE)=1583.673 E(IMPR)=176.695 E(VDW )=562.614 E(ELEC)=-15487.259 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=46.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=633.191 E(kin)=52.003 temperature=3.663 | | Etotal =622.440 grad(E)=0.809 E(BOND)=88.497 E(ANGL)=47.178 | | E(DIHE)=91.446 E(IMPR)=14.686 E(VDW )=83.126 E(ELEC)=437.883 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=9.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2438.142 E(kin)=7127.221 temperature=502.006 | | Etotal =-9565.363 grad(E)=34.505 E(BOND)=2089.927 E(ANGL)=2009.947 | | E(DIHE)=1524.377 E(IMPR)=170.942 E(VDW )=458.208 E(ELEC)=-15873.161 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=50.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2375.428 E(kin)=7116.202 temperature=501.230 | | Etotal =-9491.630 grad(E)=34.709 E(BOND)=2133.361 E(ANGL)=1989.490 | | E(DIHE)=1539.356 E(IMPR)=173.306 E(VDW )=465.438 E(ELEC)=-15852.618 | | E(HARM)=0.000 E(CDIH)=13.338 E(NCS )=0.000 E(NOE )=46.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.127 E(kin)=37.568 temperature=2.646 | | Etotal =56.185 grad(E)=0.171 E(BOND)=33.730 E(ANGL)=32.159 | | E(DIHE)=17.049 E(IMPR)=5.310 E(VDW )=18.180 E(ELEC)=24.711 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=5.130 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1783.375 E(kin)=7113.257 temperature=501.022 | | Etotal =-8896.632 grad(E)=35.225 E(BOND)=2195.043 E(ANGL)=2036.749 | | E(DIHE)=1581.457 E(IMPR)=176.525 E(VDW )=557.755 E(ELEC)=-15505.527 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=46.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=632.016 E(kin)=51.382 temperature=3.619 | | Etotal =621.973 grad(E)=0.798 E(BOND)=87.734 E(ANGL)=47.789 | | E(DIHE)=89.734 E(IMPR)=14.382 E(VDW )=83.843 E(ELEC)=434.195 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=9.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2398.639 E(kin)=7087.119 temperature=499.181 | | Etotal =-9485.759 grad(E)=34.784 E(BOND)=2146.606 E(ANGL)=1974.064 | | E(DIHE)=1512.683 E(IMPR)=192.075 E(VDW )=478.453 E(ELEC)=-15858.273 | | E(HARM)=0.000 E(CDIH)=21.534 E(NCS )=0.000 E(NOE )=47.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.755 E(kin)=7094.189 temperature=499.679 | | Etotal =-9520.944 grad(E)=34.589 E(BOND)=2126.110 E(ANGL)=2013.039 | | E(DIHE)=1516.586 E(IMPR)=180.470 E(VDW )=477.207 E(ELEC)=-15891.129 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=43.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.878 E(kin)=42.076 temperature=2.964 | | Etotal =46.397 grad(E)=0.304 E(BOND)=29.211 E(ANGL)=47.355 | | E(DIHE)=5.686 E(IMPR)=7.643 E(VDW )=14.713 E(ELEC)=34.448 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=3.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1814.012 E(kin)=7112.349 temperature=500.958 | | Etotal =-8926.361 grad(E)=35.194 E(BOND)=2191.760 E(ANGL)=2035.620 | | E(DIHE)=1578.368 E(IMPR)=176.713 E(VDW )=553.919 E(ELEC)=-15523.889 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=46.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=631.841 E(kin)=51.139 temperature=3.602 | | Etotal =621.456 grad(E)=0.794 E(BOND)=87.103 E(ANGL)=48.034 | | E(DIHE)=88.663 E(IMPR)=14.159 E(VDW )=83.662 E(ELEC)=431.680 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=8.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2440.384 E(kin)=7050.912 temperature=496.631 | | Etotal =-9491.297 grad(E)=34.774 E(BOND)=2141.107 E(ANGL)=2049.829 | | E(DIHE)=1485.844 E(IMPR)=178.397 E(VDW )=437.983 E(ELEC)=-15839.479 | | E(HARM)=0.000 E(CDIH)=16.033 E(NCS )=0.000 E(NOE )=38.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.526 E(kin)=7102.702 temperature=500.279 | | Etotal =-9498.228 grad(E)=34.656 E(BOND)=2127.422 E(ANGL)=2002.243 | | E(DIHE)=1500.209 E(IMPR)=186.456 E(VDW )=407.447 E(ELEC)=-15776.273 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=39.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.731 E(kin)=40.216 temperature=2.833 | | Etotal =46.179 grad(E)=0.295 E(BOND)=28.512 E(ANGL)=33.704 | | E(DIHE)=14.445 E(IMPR)=6.178 E(VDW )=22.524 E(ELEC)=35.091 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=3.766 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1840.444 E(kin)=7111.911 temperature=500.927 | | Etotal =-8952.355 grad(E)=35.170 E(BOND)=2188.836 E(ANGL)=2034.102 | | E(DIHE)=1574.815 E(IMPR)=177.156 E(VDW )=547.261 E(ELEC)=-15535.361 | | E(HARM)=0.000 E(CDIH)=14.943 E(NCS )=0.000 E(NOE )=45.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=629.102 E(kin)=50.733 temperature=3.573 | | Etotal =618.821 grad(E)=0.786 E(BOND)=86.363 E(ANGL)=47.983 | | E(DIHE)=88.195 E(IMPR)=14.044 E(VDW )=87.379 E(ELEC)=425.085 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=8.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2394.093 E(kin)=7090.569 temperature=499.424 | | Etotal =-9484.662 grad(E)=34.323 E(BOND)=2138.318 E(ANGL)=2025.421 | | E(DIHE)=1495.853 E(IMPR)=166.308 E(VDW )=377.941 E(ELEC)=-15755.345 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=59.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2432.972 E(kin)=7092.383 temperature=499.552 | | Etotal =-9525.355 grad(E)=34.580 E(BOND)=2126.326 E(ANGL)=2006.427 | | E(DIHE)=1492.254 E(IMPR)=175.919 E(VDW )=412.291 E(ELEC)=-15799.467 | | E(HARM)=0.000 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=49.401 | | 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)=25.295 E(kin)=51.073 temperature=3.597 | | Etotal =57.590 grad(E)=0.363 E(BOND)=38.213 E(ANGL)=36.277 | | E(DIHE)=6.327 E(IMPR)=6.703 E(VDW )=22.497 E(ELEC)=46.344 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=8.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1866.207 E(kin)=7111.062 temperature=500.868 | | Etotal =-8977.268 grad(E)=35.144 E(BOND)=2186.118 E(ANGL)=2032.899 | | E(DIHE)=1571.225 E(IMPR)=177.102 E(VDW )=541.393 E(ELEC)=-15546.843 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=46.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=627.050 E(kin)=50.904 temperature=3.585 | | Etotal =616.513 grad(E)=0.782 E(BOND)=85.792 E(ANGL)=47.868 | | E(DIHE)=87.894 E(IMPR)=13.808 E(VDW )=89.904 E(ELEC)=419.327 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2324.824 E(kin)=7143.352 temperature=503.142 | | Etotal =-9468.176 grad(E)=34.554 E(BOND)=2117.434 E(ANGL)=1994.802 | | E(DIHE)=1510.712 E(IMPR)=171.760 E(VDW )=316.973 E(ELEC)=-15656.484 | | E(HARM)=0.000 E(CDIH)=25.783 E(NCS )=0.000 E(NOE )=50.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.715 E(kin)=7093.407 temperature=499.624 | | Etotal =-9409.122 grad(E)=34.714 E(BOND)=2128.447 E(ANGL)=2025.654 | | E(DIHE)=1493.023 E(IMPR)=178.524 E(VDW )=361.169 E(ELEC)=-15656.321 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=49.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.917 E(kin)=44.854 temperature=3.159 | | Etotal =46.167 grad(E)=0.264 E(BOND)=37.012 E(ANGL)=30.762 | | E(DIHE)=8.923 E(IMPR)=6.346 E(VDW )=30.895 E(ELEC)=32.761 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=6.777 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1884.936 E(kin)=7110.326 temperature=500.816 | | Etotal =-8995.262 grad(E)=35.126 E(BOND)=2183.715 E(ANGL)=2032.597 | | E(DIHE)=1567.967 E(IMPR)=177.161 E(VDW )=533.884 E(ELEC)=-15551.405 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=46.175 | | 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 1200 steps ----------------------- | E(kin)+E(total)=620.414 E(kin)=50.789 temperature=3.577 | | Etotal =609.743 grad(E)=0.772 E(BOND)=85.109 E(ANGL)=47.301 | | E(DIHE)=87.470 E(IMPR)=13.583 E(VDW )=95.303 E(ELEC)=411.135 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=8.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2472.148 E(kin)=7084.405 temperature=498.990 | | Etotal =-9556.553 grad(E)=34.376 E(BOND)=2131.509 E(ANGL)=1975.118 | | E(DIHE)=1486.267 E(IMPR)=165.317 E(VDW )=409.984 E(ELEC)=-15770.557 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=38.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2356.674 E(kin)=7114.159 temperature=501.086 | | Etotal =-9470.833 grad(E)=34.661 E(BOND)=2131.457 E(ANGL)=2019.048 | | E(DIHE)=1491.910 E(IMPR)=167.032 E(VDW )=403.141 E(ELEC)=-15733.791 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=38.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.098 E(kin)=41.599 temperature=2.930 | | Etotal =73.844 grad(E)=0.158 E(BOND)=29.746 E(ANGL)=40.520 | | E(DIHE)=9.190 E(IMPR)=5.547 E(VDW )=31.878 E(ELEC)=56.918 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1903.806 E(kin)=7110.479 temperature=500.827 | | Etotal =-9014.285 grad(E)=35.108 E(BOND)=2181.625 E(ANGL)=2032.055 | | E(DIHE)=1564.925 E(IMPR)=176.756 E(VDW )=528.654 E(ELEC)=-15558.700 | | E(HARM)=0.000 E(CDIH)=14.546 E(NCS )=0.000 E(NOE )=45.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=614.960 E(kin)=50.459 temperature=3.554 | | Etotal =604.829 grad(E)=0.762 E(BOND)=84.226 E(ANGL)=47.124 | | E(DIHE)=87.008 E(IMPR)=13.501 E(VDW )=97.039 E(ELEC)=404.571 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=8.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2313.869 E(kin)=7039.180 temperature=495.805 | | Etotal =-9353.049 grad(E)=34.427 E(BOND)=2158.314 E(ANGL)=1905.707 | | E(DIHE)=1499.316 E(IMPR)=168.759 E(VDW )=460.708 E(ELEC)=-15602.726 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=41.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2429.228 E(kin)=7077.227 temperature=498.485 | | Etotal =-9506.455 grad(E)=34.593 E(BOND)=2122.854 E(ANGL)=1948.656 | | E(DIHE)=1496.183 E(IMPR)=168.783 E(VDW )=384.661 E(ELEC)=-15677.067 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=36.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.540 E(kin)=47.102 temperature=3.318 | | Etotal =78.910 grad(E)=0.420 E(BOND)=38.026 E(ANGL)=45.081 | | E(DIHE)=13.063 E(IMPR)=4.574 E(VDW )=27.743 E(ELEC)=47.339 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=7.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1924.014 E(kin)=7109.201 temperature=500.737 | | Etotal =-9033.215 grad(E)=35.088 E(BOND)=2179.364 E(ANGL)=2028.848 | | E(DIHE)=1562.281 E(IMPR)=176.449 E(VDW )=523.116 E(ELEC)=-15563.253 | | E(HARM)=0.000 E(CDIH)=14.491 E(NCS )=0.000 E(NOE )=45.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=611.481 E(kin)=50.739 temperature=3.574 | | Etotal =600.788 grad(E)=0.759 E(BOND)=83.693 E(ANGL)=49.705 | | E(DIHE)=86.375 E(IMPR)=13.358 E(VDW )=99.251 E(ELEC)=397.475 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2290.127 E(kin)=7101.516 temperature=500.195 | | Etotal =-9391.643 grad(E)=35.142 E(BOND)=2138.259 E(ANGL)=2019.057 | | E(DIHE)=1500.578 E(IMPR)=188.429 E(VDW )=345.374 E(ELEC)=-15655.657 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=62.849 | | 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)=-2272.359 E(kin)=7100.049 temperature=500.092 | | Etotal =-9372.408 grad(E)=34.745 E(BOND)=2132.927 E(ANGL)=2010.181 | | E(DIHE)=1496.158 E(IMPR)=177.800 E(VDW )=341.922 E(ELEC)=-15591.953 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=45.585 | | 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)=12.935 E(kin)=49.226 temperature=3.467 | | Etotal =51.632 grad(E)=0.426 E(BOND)=35.223 E(ANGL)=48.753 | | E(DIHE)=8.629 E(IMPR)=8.589 E(VDW )=53.775 E(ELEC)=58.511 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1936.916 E(kin)=7108.862 temperature=500.713 | | Etotal =-9045.777 grad(E)=35.075 E(BOND)=2177.644 E(ANGL)=2028.156 | | E(DIHE)=1559.832 E(IMPR)=176.499 E(VDW )=516.405 E(ELEC)=-15564.316 | | E(HARM)=0.000 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=45.493 | | 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 1350 steps ----------------------- | E(kin)+E(total)=603.651 E(kin)=50.713 temperature=3.572 | | Etotal =593.111 grad(E)=0.752 E(BOND)=82.873 E(ANGL)=49.795 | | E(DIHE)=85.691 E(IMPR)=13.214 E(VDW )=103.749 E(ELEC)=390.245 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=8.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2281.889 E(kin)=7066.175 temperature=497.706 | | Etotal =-9348.064 grad(E)=35.166 E(BOND)=2107.118 E(ANGL)=2013.380 | | E(DIHE)=1489.608 E(IMPR)=165.645 E(VDW )=283.208 E(ELEC)=-15454.627 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=37.608 | | 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)=-2281.327 E(kin)=7097.661 temperature=499.924 | | Etotal =-9378.987 grad(E)=34.718 E(BOND)=2130.854 E(ANGL)=1991.847 | | E(DIHE)=1486.704 E(IMPR)=177.714 E(VDW )=335.251 E(ELEC)=-15558.606 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=47.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.873 E(kin)=48.145 temperature=3.391 | | Etotal =56.641 grad(E)=0.333 E(BOND)=36.892 E(ANGL)=51.455 | | E(DIHE)=12.984 E(IMPR)=4.529 E(VDW )=45.790 E(ELEC)=72.474 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=8.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1949.216 E(kin)=7108.462 temperature=500.685 | | Etotal =-9057.678 grad(E)=35.062 E(BOND)=2175.973 E(ANGL)=2026.860 | | E(DIHE)=1557.220 E(IMPR)=176.543 E(VDW )=509.935 E(ELEC)=-15564.112 | | E(HARM)=0.000 E(CDIH)=14.356 E(NCS )=0.000 E(NOE )=45.548 | | 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 1400 steps ----------------------- | E(kin)+E(total)=596.244 E(kin)=50.666 temperature=3.569 | | Etotal =585.794 grad(E)=0.744 E(BOND)=82.138 E(ANGL)=50.309 | | E(DIHE)=85.269 E(IMPR)=13.006 E(VDW )=107.631 E(ELEC)=383.460 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=8.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2183.665 E(kin)=7144.206 temperature=503.202 | | Etotal =-9327.872 grad(E)=35.024 E(BOND)=2110.419 E(ANGL)=1971.957 | | E(DIHE)=1514.995 E(IMPR)=164.869 E(VDW )=428.877 E(ELEC)=-15574.241 | | E(HARM)=0.000 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=44.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.595 E(kin)=7088.241 temperature=499.260 | | Etotal =-9304.836 grad(E)=34.854 E(BOND)=2127.501 E(ANGL)=1972.193 | | E(DIHE)=1500.556 E(IMPR)=160.443 E(VDW )=353.207 E(ELEC)=-15475.141 | | E(HARM)=0.000 E(CDIH)=12.912 E(NCS )=0.000 E(NOE )=43.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.015 E(kin)=48.793 temperature=3.437 | | Etotal =52.946 grad(E)=0.291 E(BOND)=39.263 E(ANGL)=38.663 | | E(DIHE)=12.078 E(IMPR)=4.171 E(VDW )=58.410 E(ELEC)=69.888 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1958.436 E(kin)=7107.764 temperature=500.635 | | Etotal =-9066.200 grad(E)=35.055 E(BOND)=2174.302 E(ANGL)=2024.974 | | E(DIHE)=1555.266 E(IMPR)=175.988 E(VDW )=504.531 E(ELEC)=-15561.044 | | E(HARM)=0.000 E(CDIH)=14.306 E(NCS )=0.000 E(NOE )=45.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=587.944 E(kin)=50.737 temperature=3.574 | | Etotal =577.453 grad(E)=0.734 E(BOND)=81.519 E(ANGL)=50.939 | | E(DIHE)=84.452 E(IMPR)=13.136 E(VDW )=110.093 E(ELEC)=377.363 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=8.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2222.458 E(kin)=7071.009 temperature=498.047 | | Etotal =-9293.467 grad(E)=35.201 E(BOND)=2133.866 E(ANGL)=1965.314 | | E(DIHE)=1468.188 E(IMPR)=178.228 E(VDW )=341.631 E(ELEC)=-15450.550 | | E(HARM)=0.000 E(CDIH)=14.576 E(NCS )=0.000 E(NOE )=55.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.671 E(kin)=7101.715 temperature=500.209 | | Etotal =-9332.386 grad(E)=34.897 E(BOND)=2138.080 E(ANGL)=1993.334 | | E(DIHE)=1495.901 E(IMPR)=178.486 E(VDW )=348.719 E(ELEC)=-15541.310 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=42.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.781 E(kin)=38.769 temperature=2.731 | | Etotal =40.443 grad(E)=0.219 E(BOND)=38.925 E(ANGL)=39.308 | | E(DIHE)=14.980 E(IMPR)=5.449 E(VDW )=25.929 E(ELEC)=41.473 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1967.511 E(kin)=7107.563 temperature=500.621 | | Etotal =-9075.073 grad(E)=35.050 E(BOND)=2173.094 E(ANGL)=2023.920 | | E(DIHE)=1553.287 E(IMPR)=176.071 E(VDW )=499.337 E(ELEC)=-15560.386 | | E(HARM)=0.000 E(CDIH)=14.227 E(NCS )=0.000 E(NOE )=45.376 | | 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 1500 steps ----------------------- | E(kin)+E(total)=580.139 E(kin)=50.396 temperature=3.550 | | Etotal =569.803 grad(E)=0.723 E(BOND)=80.726 E(ANGL)=50.912 | | E(DIHE)=83.758 E(IMPR)=12.961 E(VDW )=111.898 E(ELEC)=371.114 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2274.345 E(kin)=7067.701 temperature=497.814 | | Etotal =-9342.046 grad(E)=34.980 E(BOND)=2107.507 E(ANGL)=2061.794 | | E(DIHE)=1492.862 E(IMPR)=185.947 E(VDW )=256.632 E(ELEC)=-15489.857 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=34.414 | | 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)=-2264.232 E(kin)=7104.836 temperature=500.429 | | Etotal =-9369.068 grad(E)=34.875 E(BOND)=2130.598 E(ANGL)=1974.733 | | E(DIHE)=1487.209 E(IMPR)=171.787 E(VDW )=320.394 E(ELEC)=-15508.591 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=42.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.810 E(kin)=33.091 temperature=2.331 | | Etotal =45.520 grad(E)=0.244 E(BOND)=40.579 E(ANGL)=37.330 | | E(DIHE)=6.662 E(IMPR)=7.969 E(VDW )=25.020 E(ELEC)=44.353 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=7.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1977.082 E(kin)=7107.475 temperature=500.615 | | Etotal =-9084.557 grad(E)=35.044 E(BOND)=2171.724 E(ANGL)=2022.333 | | E(DIHE)=1551.156 E(IMPR)=175.933 E(VDW )=493.565 E(ELEC)=-15558.715 | | E(HARM)=0.000 E(CDIH)=14.162 E(NCS )=0.000 E(NOE )=45.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=573.144 E(kin)=49.934 temperature=3.517 | | Etotal =562.998 grad(E)=0.713 E(BOND)=80.100 E(ANGL)=51.273 | | E(DIHE)=83.228 E(IMPR)=12.853 E(VDW )=114.617 E(ELEC)=365.281 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=8.745 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2199.343 E(kin)=7088.981 temperature=499.312 | | Etotal =-9288.324 grad(E)=35.057 E(BOND)=2104.780 E(ANGL)=1983.827 | | E(DIHE)=1492.952 E(IMPR)=169.597 E(VDW )=369.802 E(ELEC)=-15467.965 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=41.664 | | 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)=-2250.962 E(kin)=7089.511 temperature=499.350 | | Etotal =-9340.473 grad(E)=34.933 E(BOND)=2144.893 E(ANGL)=1997.842 | | E(DIHE)=1484.548 E(IMPR)=180.104 E(VDW )=316.433 E(ELEC)=-15515.799 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=40.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.420 E(kin)=38.221 temperature=2.692 | | Etotal =51.583 grad(E)=0.261 E(BOND)=37.441 E(ANGL)=33.905 | | E(DIHE)=8.008 E(IMPR)=4.015 E(VDW )=34.113 E(ELEC)=33.711 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=3.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1985.641 E(kin)=7106.913 temperature=500.575 | | Etotal =-9092.554 grad(E)=35.041 E(BOND)=2170.885 E(ANGL)=2021.568 | | E(DIHE)=1549.074 E(IMPR)=176.063 E(VDW )=488.029 E(ELEC)=-15557.374 | | E(HARM)=0.000 E(CDIH)=14.059 E(NCS )=0.000 E(NOE )=45.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=566.156 E(kin)=49.708 temperature=3.501 | | Etotal =555.992 grad(E)=0.704 E(BOND)=79.253 E(ANGL)=50.998 | | E(DIHE)=82.745 E(IMPR)=12.691 E(VDW )=117.101 E(ELEC)=359.655 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=8.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2184.174 E(kin)=7101.751 temperature=500.212 | | Etotal =-9285.925 grad(E)=35.219 E(BOND)=2105.288 E(ANGL)=2016.796 | | E(DIHE)=1493.126 E(IMPR)=175.117 E(VDW )=265.513 E(ELEC)=-15390.183 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=38.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.228 E(kin)=7098.477 temperature=499.981 | | Etotal =-9329.704 grad(E)=34.945 E(BOND)=2143.185 E(ANGL)=1960.890 | | E(DIHE)=1497.304 E(IMPR)=172.954 E(VDW )=304.095 E(ELEC)=-15459.228 | | E(HARM)=0.000 E(CDIH)=13.120 E(NCS )=0.000 E(NOE )=37.977 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.460 E(kin)=44.297 temperature=3.120 | | Etotal =53.779 grad(E)=0.176 E(BOND)=37.421 E(ANGL)=32.040 | | E(DIHE)=9.774 E(IMPR)=6.102 E(VDW )=29.588 E(ELEC)=35.757 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1993.083 E(kin)=7106.658 temperature=500.557 | | Etotal =-9099.741 grad(E)=35.038 E(BOND)=2170.046 E(ANGL)=2019.729 | | E(DIHE)=1547.505 E(IMPR)=175.969 E(VDW )=482.456 E(ELEC)=-15554.400 | | E(HARM)=0.000 E(CDIH)=14.030 E(NCS )=0.000 E(NOE )=44.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=559.135 E(kin)=49.574 temperature=3.492 | | Etotal =549.090 grad(E)=0.694 E(BOND)=78.458 E(ANGL)=51.588 | | E(DIHE)=81.981 E(IMPR)=12.554 E(VDW )=119.657 E(ELEC)=354.618 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=8.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2204.181 E(kin)=7112.607 temperature=500.976 | | Etotal =-9316.787 grad(E)=34.978 E(BOND)=2119.619 E(ANGL)=1989.349 | | E(DIHE)=1496.620 E(IMPR)=173.440 E(VDW )=257.792 E(ELEC)=-15410.530 | | E(HARM)=0.000 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=40.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.384 E(kin)=7100.246 temperature=500.106 | | Etotal =-9317.631 grad(E)=35.008 E(BOND)=2146.515 E(ANGL)=1979.640 | | E(DIHE)=1486.403 E(IMPR)=176.296 E(VDW )=252.501 E(ELEC)=-15412.173 | | E(HARM)=0.000 E(CDIH)=13.215 E(NCS )=0.000 E(NOE )=39.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.593 E(kin)=41.535 temperature=2.926 | | Etotal =44.028 grad(E)=0.253 E(BOND)=43.334 E(ANGL)=24.576 | | E(DIHE)=5.363 E(IMPR)=6.562 E(VDW )=14.239 E(ELEC)=29.610 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1999.680 E(kin)=7106.469 temperature=500.544 | | Etotal =-9106.149 grad(E)=35.037 E(BOND)=2169.354 E(ANGL)=2018.550 | | E(DIHE)=1545.708 E(IMPR)=175.978 E(VDW )=475.692 E(ELEC)=-15550.217 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=44.779 | | 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 1700 steps ----------------------- | E(kin)+E(total)=552.166 E(kin)=49.368 temperature=3.477 | | Etotal =542.259 grad(E)=0.685 E(BOND)=77.754 E(ANGL)=51.446 | | E(DIHE)=81.429 E(IMPR)=12.419 E(VDW )=124.146 E(ELEC)=350.226 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=8.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2086.031 E(kin)=7119.309 temperature=501.449 | | Etotal =-9205.341 grad(E)=35.356 E(BOND)=2155.483 E(ANGL)=1966.234 | | E(DIHE)=1506.388 E(IMPR)=161.949 E(VDW )=211.177 E(ELEC)=-15263.339 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=44.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2153.440 E(kin)=7085.384 temperature=499.059 | | Etotal =-9238.824 grad(E)=35.147 E(BOND)=2151.359 E(ANGL)=1975.604 | | E(DIHE)=1506.665 E(IMPR)=161.646 E(VDW )=287.392 E(ELEC)=-15377.179 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=44.140 | | 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)=49.273 E(kin)=33.717 temperature=2.375 | | Etotal =58.697 grad(E)=0.213 E(BOND)=45.838 E(ANGL)=21.171 | | E(DIHE)=5.848 E(IMPR)=3.953 E(VDW )=31.481 E(ELEC)=73.921 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2004.073 E(kin)=7105.867 temperature=500.502 | | Etotal =-9109.940 grad(E)=35.040 E(BOND)=2168.840 E(ANGL)=2017.323 | | E(DIHE)=1544.593 E(IMPR)=175.569 E(VDW )=470.312 E(ELEC)=-15545.273 | | E(HARM)=0.000 E(CDIH)=13.936 E(NCS )=0.000 E(NOE )=44.761 | | 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 1750 steps ----------------------- | E(kin)+E(total)=544.887 E(kin)=49.116 temperature=3.459 | | Etotal =535.005 grad(E)=0.677 E(BOND)=77.084 E(ANGL)=51.333 | | E(DIHE)=80.526 E(IMPR)=12.489 E(VDW )=126.429 E(ELEC)=346.614 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=8.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2099.466 E(kin)=7124.752 temperature=501.832 | | Etotal =-9224.218 grad(E)=34.840 E(BOND)=2128.921 E(ANGL)=1938.992 | | E(DIHE)=1468.350 E(IMPR)=168.062 E(VDW )=356.915 E(ELEC)=-15339.497 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=41.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.325 E(kin)=7099.082 temperature=500.024 | | Etotal =-9220.406 grad(E)=35.192 E(BOND)=2158.140 E(ANGL)=1972.304 | | E(DIHE)=1495.483 E(IMPR)=165.677 E(VDW )=292.194 E(ELEC)=-15356.900 | | E(HARM)=0.000 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=40.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.882 E(kin)=42.826 temperature=3.016 | | Etotal =47.269 grad(E)=0.237 E(BOND)=40.568 E(ANGL)=27.411 | | E(DIHE)=18.611 E(IMPR)=6.430 E(VDW )=37.501 E(ELEC)=39.452 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=6.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2007.330 E(kin)=7105.678 temperature=500.488 | | Etotal =-9113.008 grad(E)=35.044 E(BOND)=2168.542 E(ANGL)=2016.072 | | E(DIHE)=1543.229 E(IMPR)=175.294 E(VDW )=465.364 E(ELEC)=-15540.041 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=44.650 | | 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 1800 steps ----------------------- | E(kin)+E(total)=537.630 E(kin)=48.965 temperature=3.449 | | Etotal =527.893 grad(E)=0.669 E(BOND)=76.327 E(ANGL)=51.356 | | E(DIHE)=79.869 E(IMPR)=12.467 E(VDW )=128.204 E(ELEC)=343.228 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=8.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2071.907 E(kin)=7060.078 temperature=497.277 | | Etotal =-9131.985 grad(E)=35.273 E(BOND)=2232.455 E(ANGL)=2053.701 | | E(DIHE)=1477.691 E(IMPR)=189.459 E(VDW )=295.341 E(ELEC)=-15451.660 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=60.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2079.022 E(kin)=7094.431 temperature=499.696 | | Etotal =-9173.453 grad(E)=35.272 E(BOND)=2170.148 E(ANGL)=2021.366 | | E(DIHE)=1490.165 E(IMPR)=177.503 E(VDW )=333.801 E(ELEC)=-15424.828 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=43.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.684 E(kin)=44.384 temperature=3.126 | | Etotal =49.340 grad(E)=0.332 E(BOND)=46.784 E(ANGL)=32.969 | | E(DIHE)=6.809 E(IMPR)=6.483 E(VDW )=26.796 E(ELEC)=33.043 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=8.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2009.268 E(kin)=7105.374 temperature=500.467 | | Etotal =-9114.642 grad(E)=35.050 E(BOND)=2168.586 E(ANGL)=2016.215 | | E(DIHE)=1541.794 E(IMPR)=175.354 E(VDW )=461.809 E(ELEC)=-15536.927 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=44.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=530.457 E(kin)=48.881 temperature=3.443 | | Etotal =520.866 grad(E)=0.663 E(BOND)=75.680 E(ANGL)=50.954 | | E(DIHE)=79.259 E(IMPR)=12.349 E(VDW )=128.322 E(ELEC)=339.117 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=8.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2168.775 E(kin)=7053.134 temperature=496.788 | | Etotal =-9221.908 grad(E)=34.856 E(BOND)=2152.294 E(ANGL)=2054.798 | | E(DIHE)=1485.732 E(IMPR)=162.986 E(VDW )=388.033 E(ELEC)=-15529.754 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=51.925 | | 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)=-2151.657 E(kin)=7110.146 temperature=500.803 | | Etotal =-9261.803 grad(E)=35.113 E(BOND)=2154.674 E(ANGL)=2022.329 | | E(DIHE)=1475.621 E(IMPR)=173.387 E(VDW )=286.041 E(ELEC)=-15434.802 | | E(HARM)=0.000 E(CDIH)=12.569 E(NCS )=0.000 E(NOE )=48.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.421 E(kin)=48.577 temperature=3.422 | | Etotal =49.997 grad(E)=0.243 E(BOND)=45.307 E(ANGL)=32.601 | | E(DIHE)=6.640 E(IMPR)=10.400 E(VDW )=42.792 E(ELEC)=41.452 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=8.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2013.015 E(kin)=7105.500 temperature=500.476 | | Etotal =-9118.515 grad(E)=35.052 E(BOND)=2168.220 E(ANGL)=2016.376 | | E(DIHE)=1540.053 E(IMPR)=175.302 E(VDW )=457.183 E(ELEC)=-15534.239 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=44.728 | | 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 1900 steps ----------------------- | E(kin)+E(total)=523.970 E(kin)=48.879 temperature=3.443 | | Etotal =514.570 grad(E)=0.655 E(BOND)=75.072 E(ANGL)=50.566 | | E(DIHE)=78.930 E(IMPR)=12.306 E(VDW )=129.896 E(ELEC)=335.091 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=8.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2181.382 E(kin)=7110.322 temperature=500.816 | | Etotal =-9291.704 grad(E)=35.269 E(BOND)=2248.218 E(ANGL)=1931.338 | | E(DIHE)=1488.067 E(IMPR)=156.557 E(VDW )=309.893 E(ELEC)=-15488.048 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=46.787 | | 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)=-2167.256 E(kin)=7103.525 temperature=500.337 | | Etotal =-9270.780 grad(E)=35.075 E(BOND)=2164.521 E(ANGL)=1963.516 | | E(DIHE)=1484.062 E(IMPR)=154.747 E(VDW )=370.696 E(ELEC)=-15467.575 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=46.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.463 E(kin)=34.432 temperature=2.425 | | Etotal =38.691 grad(E)=0.189 E(BOND)=43.354 E(ANGL)=34.117 | | E(DIHE)=7.399 E(IMPR)=3.024 E(VDW )=31.991 E(ELEC)=51.064 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=6.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2016.970 E(kin)=7105.449 temperature=500.472 | | Etotal =-9122.419 grad(E)=35.053 E(BOND)=2168.125 E(ANGL)=2015.021 | | E(DIHE)=1538.617 E(IMPR)=174.775 E(VDW )=454.966 E(ELEC)=-15532.530 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=44.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=517.795 E(kin)=48.563 temperature=3.421 | | Etotal =508.538 grad(E)=0.648 E(BOND)=74.430 E(ANGL)=50.902 | | E(DIHE)=78.422 E(IMPR)=12.583 E(VDW )=129.048 E(ELEC)=331.036 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=8.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2112.204 E(kin)=7034.102 temperature=495.447 | | Etotal =-9146.306 grad(E)=35.375 E(BOND)=2252.545 E(ANGL)=1973.473 | | E(DIHE)=1469.585 E(IMPR)=167.562 E(VDW )=371.219 E(ELEC)=-15445.835 | | E(HARM)=0.000 E(CDIH)=19.034 E(NCS )=0.000 E(NOE )=46.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.758 E(kin)=7088.446 temperature=499.275 | | Etotal =-9236.204 grad(E)=35.090 E(BOND)=2163.096 E(ANGL)=1974.239 | | E(DIHE)=1470.711 E(IMPR)=161.449 E(VDW )=337.450 E(ELEC)=-15404.772 | | E(HARM)=0.000 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=46.952 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.092 E(kin)=40.780 temperature=2.872 | | Etotal =47.912 grad(E)=0.290 E(BOND)=56.046 E(ANGL)=23.800 | | E(DIHE)=9.720 E(IMPR)=6.351 E(VDW )=38.130 E(ELEC)=34.020 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2020.240 E(kin)=7105.024 temperature=500.442 | | Etotal =-9125.264 grad(E)=35.054 E(BOND)=2167.999 E(ANGL)=2014.001 | | E(DIHE)=1536.920 E(IMPR)=174.442 E(VDW )=452.028 E(ELEC)=-15529.336 | | E(HARM)=0.000 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=44.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=511.708 E(kin)=48.456 temperature=3.413 | | Etotal =502.512 grad(E)=0.641 E(BOND)=74.030 E(ANGL)=50.803 | | E(DIHE)=78.173 E(IMPR)=12.638 E(VDW )=128.880 E(ELEC)=327.524 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=8.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4763 SELRPN: 0 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.02571 -0.02018 0.01082 ang. mom. [amu A/ps] : -1282.62717 -1195.36650 403484.80086 kin. ener. [Kcal/mol] : 0.33737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 12172 exclusions, 4145 interactions(1-4) and 8027 GB exclusions NBONDS: found 567603 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)=-906.894 E(kin)=7183.910 temperature=505.999 | | Etotal =-8090.803 grad(E)=34.808 E(BOND)=2209.355 E(ANGL)=2025.418 | | E(DIHE)=2449.308 E(IMPR)=234.587 E(VDW )=371.219 E(ELEC)=-15445.835 | | E(HARM)=0.000 E(CDIH)=19.034 E(NCS )=0.000 E(NOE )=46.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1094.065 E(kin)=7061.004 temperature=497.342 | | Etotal =-8155.069 grad(E)=35.400 E(BOND)=2272.399 E(ANGL)=1978.080 | | E(DIHE)=2325.556 E(IMPR)=186.591 E(VDW )=334.240 E(ELEC)=-15308.507 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=43.960 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1042.751 E(kin)=7121.065 temperature=501.572 | | Etotal =-8163.816 grad(E)=35.312 E(BOND)=2209.305 E(ANGL)=2050.602 | | E(DIHE)=2356.521 E(IMPR)=201.878 E(VDW )=352.270 E(ELEC)=-15394.435 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=47.008 | | 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)=84.101 E(kin)=63.940 temperature=4.504 | | Etotal =92.841 grad(E)=0.399 E(BOND)=57.515 E(ANGL)=38.442 | | E(DIHE)=36.684 E(IMPR)=14.203 E(VDW )=28.814 E(ELEC)=60.801 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1106.117 E(kin)=7154.937 temperature=503.958 | | Etotal =-8261.054 grad(E)=35.146 E(BOND)=2206.555 E(ANGL)=2011.902 | | E(DIHE)=2315.287 E(IMPR)=192.513 E(VDW )=216.546 E(ELEC)=-15261.330 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=43.158 | | 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)=-1073.846 E(kin)=7102.760 temperature=500.283 | | Etotal =-8176.606 grad(E)=35.199 E(BOND)=2196.722 E(ANGL)=2023.749 | | E(DIHE)=2332.659 E(IMPR)=188.459 E(VDW )=270.627 E(ELEC)=-15247.762 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=43.722 | | 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)=25.879 E(kin)=48.126 temperature=3.390 | | Etotal =53.887 grad(E)=0.261 E(BOND)=46.074 E(ANGL)=35.192 | | E(DIHE)=8.060 E(IMPR)=5.568 E(VDW )=35.844 E(ELEC)=36.569 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=4.766 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1058.298 E(kin)=7111.913 temperature=500.928 | | Etotal =-8170.211 grad(E)=35.256 E(BOND)=2203.013 E(ANGL)=2037.176 | | E(DIHE)=2344.590 E(IMPR)=195.168 E(VDW )=311.449 E(ELEC)=-15321.098 | | E(HARM)=0.000 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=45.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=64.133 E(kin)=57.323 temperature=4.038 | | Etotal =76.174 grad(E)=0.342 E(BOND)=52.488 E(ANGL)=39.223 | | E(DIHE)=29.115 E(IMPR)=12.704 E(VDW )=52.191 E(ELEC)=88.855 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1033.465 E(kin)=7108.927 temperature=500.717 | | Etotal =-8142.392 grad(E)=35.647 E(BOND)=2240.965 E(ANGL)=2101.158 | | E(DIHE)=2325.845 E(IMPR)=211.757 E(VDW )=391.042 E(ELEC)=-15476.301 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=56.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1067.181 E(kin)=7089.986 temperature=499.383 | | Etotal =-8157.167 grad(E)=35.151 E(BOND)=2198.514 E(ANGL)=2048.811 | | E(DIHE)=2319.521 E(IMPR)=204.349 E(VDW )=329.251 E(ELEC)=-15321.741 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=50.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.370 E(kin)=51.968 temperature=3.660 | | Etotal =70.978 grad(E)=0.381 E(BOND)=54.402 E(ANGL)=32.958 | | E(DIHE)=5.167 E(IMPR)=6.258 E(VDW )=44.215 E(ELEC)=64.114 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=5.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1061.259 E(kin)=7104.604 temperature=500.413 | | Etotal =-8165.863 grad(E)=35.221 E(BOND)=2201.513 E(ANGL)=2041.054 | | E(DIHE)=2336.234 E(IMPR)=198.229 E(VDW )=317.383 E(ELEC)=-15321.313 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=47.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.902 E(kin)=56.548 temperature=3.983 | | Etotal =74.736 grad(E)=0.359 E(BOND)=53.176 E(ANGL)=37.653 | | E(DIHE)=26.715 E(IMPR)=11.806 E(VDW )=50.379 E(ELEC)=81.448 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=5.790 | | 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 567104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1145.594 E(kin)=7151.355 temperature=503.706 | | Etotal =-8296.949 grad(E)=35.226 E(BOND)=2142.757 E(ANGL)=2001.713 | | E(DIHE)=2305.515 E(IMPR)=190.953 E(VDW )=316.761 E(ELEC)=-15316.315 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=49.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1156.149 E(kin)=7113.234 temperature=501.021 | | Etotal =-8269.383 grad(E)=35.015 E(BOND)=2195.823 E(ANGL)=2007.798 | | E(DIHE)=2312.171 E(IMPR)=199.454 E(VDW )=349.799 E(ELEC)=-15399.106 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=52.716 | | 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)=34.389 E(kin)=46.729 temperature=3.291 | | Etotal =37.662 grad(E)=0.234 E(BOND)=44.641 E(ANGL)=33.754 | | E(DIHE)=11.865 E(IMPR)=5.817 E(VDW )=21.211 E(ELEC)=54.252 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1084.982 E(kin)=7106.761 temperature=500.565 | | Etotal =-8191.743 grad(E)=35.169 E(BOND)=2200.091 E(ANGL)=2032.740 | | E(DIHE)=2330.218 E(IMPR)=198.535 E(VDW )=325.487 E(ELEC)=-15340.761 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=48.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=69.034 E(kin)=54.389 temperature=3.831 | | Etotal =80.951 grad(E)=0.344 E(BOND)=51.235 E(ANGL)=39.440 | | E(DIHE)=26.058 E(IMPR)=10.643 E(VDW )=47.043 E(ELEC)=82.740 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.02795 0.07859 -0.05225 ang. mom. [amu A/ps] : 91758.29339 -3380.92152 245462.39319 kin. ener. [Kcal/mol] : 2.75716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-1497.774 E(kin)=6706.300 temperature=472.358 | | Etotal =-8204.074 grad(E)=34.790 E(BOND)=2105.259 E(ANGL)=2055.706 | | E(DIHE)=2305.515 E(IMPR)=267.334 E(VDW )=316.761 E(ELEC)=-15316.315 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=49.212 | | 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 566348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1774.777 E(kin)=6729.499 temperature=473.992 | | Etotal =-8504.276 grad(E)=34.627 E(BOND)=2132.416 E(ANGL)=1960.380 | | E(DIHE)=2303.239 E(IMPR)=243.222 E(VDW )=387.733 E(ELEC)=-15591.615 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=51.056 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1648.691 E(kin)=6779.130 temperature=477.488 | | Etotal =-8427.821 grad(E)=34.528 E(BOND)=2149.396 E(ANGL)=1966.221 | | E(DIHE)=2302.218 E(IMPR)=242.876 E(VDW )=344.112 E(ELEC)=-15493.416 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=49.847 | | 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)=109.711 E(kin)=51.773 temperature=3.647 | | Etotal =114.617 grad(E)=0.380 E(BOND)=40.800 E(ANGL)=49.947 | | E(DIHE)=6.726 E(IMPR)=10.546 E(VDW )=31.031 E(ELEC)=83.376 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1888.520 E(kin)=6687.507 temperature=471.035 | | Etotal =-8576.027 grad(E)=34.459 E(BOND)=2118.664 E(ANGL)=1983.853 | | E(DIHE)=2307.732 E(IMPR)=236.882 E(VDW )=365.938 E(ELEC)=-15637.256 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=38.535 | | 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)=-1834.210 E(kin)=6756.549 temperature=475.898 | | Etotal =-8590.759 grad(E)=34.311 E(BOND)=2122.228 E(ANGL)=1928.713 | | E(DIHE)=2305.369 E(IMPR)=224.892 E(VDW )=359.245 E(ELEC)=-15590.627 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=47.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.958 E(kin)=45.536 temperature=3.207 | | Etotal =60.171 grad(E)=0.451 E(BOND)=37.513 E(ANGL)=42.950 | | E(DIHE)=14.876 E(IMPR)=6.082 E(VDW )=27.610 E(ELEC)=68.544 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1741.450 E(kin)=6767.840 temperature=476.693 | | Etotal =-8509.290 grad(E)=34.419 E(BOND)=2135.812 E(ANGL)=1947.467 | | E(DIHE)=2303.794 E(IMPR)=233.884 E(VDW )=351.678 E(ELEC)=-15542.022 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=48.468 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.022 E(kin)=50.045 temperature=3.525 | | Etotal =122.540 grad(E)=0.431 E(BOND)=41.478 E(ANGL)=50.213 | | E(DIHE)=11.651 E(IMPR)=12.448 E(VDW )=30.329 E(ELEC)=90.484 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=5.293 | | 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 564356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1820.909 E(kin)=6747.769 temperature=475.279 | | Etotal =-8568.678 grad(E)=34.331 E(BOND)=2105.090 E(ANGL)=1932.824 | | E(DIHE)=2296.358 E(IMPR)=233.276 E(VDW )=357.257 E(ELEC)=-15557.877 | | E(HARM)=0.000 E(CDIH)=10.817 E(NCS )=0.000 E(NOE )=53.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.525 E(kin)=6737.166 temperature=474.532 | | Etotal =-8625.691 grad(E)=34.241 E(BOND)=2116.623 E(ANGL)=1942.444 | | E(DIHE)=2310.791 E(IMPR)=226.089 E(VDW )=324.573 E(ELEC)=-15601.652 | | E(HARM)=0.000 E(CDIH)=10.170 E(NCS )=0.000 E(NOE )=45.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.248 E(kin)=49.271 temperature=3.470 | | Etotal =64.248 grad(E)=0.290 E(BOND)=40.103 E(ANGL)=30.968 | | E(DIHE)=6.226 E(IMPR)=11.974 E(VDW )=41.276 E(ELEC)=58.023 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1790.475 E(kin)=6757.615 temperature=475.973 | | Etotal =-8548.090 grad(E)=34.360 E(BOND)=2129.416 E(ANGL)=1945.793 | | E(DIHE)=2306.126 E(IMPR)=231.286 E(VDW )=342.643 E(ELEC)=-15561.899 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=47.403 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.799 E(kin)=51.846 temperature=3.652 | | Etotal =119.990 grad(E)=0.399 E(BOND)=42.010 E(ANGL)=44.791 | | E(DIHE)=10.691 E(IMPR)=12.829 E(VDW )=36.666 E(ELEC)=85.853 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1922.140 E(kin)=6781.957 temperature=477.687 | | Etotal =-8704.097 grad(E)=33.601 E(BOND)=2075.306 E(ANGL)=1842.519 | | E(DIHE)=2297.291 E(IMPR)=222.525 E(VDW )=284.967 E(ELEC)=-15493.271 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=53.154 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.416 E(kin)=6755.224 temperature=475.804 | | Etotal =-8590.640 grad(E)=34.258 E(BOND)=2117.309 E(ANGL)=1893.835 | | E(DIHE)=2312.844 E(IMPR)=228.545 E(VDW )=383.102 E(ELEC)=-15586.509 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=48.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.595 E(kin)=45.357 temperature=3.195 | | Etotal =60.267 grad(E)=0.269 E(BOND)=36.013 E(ANGL)=49.435 | | E(DIHE)=13.436 E(IMPR)=8.561 E(VDW )=39.267 E(ELEC)=43.121 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=4.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1801.710 E(kin)=6757.017 temperature=475.931 | | Etotal =-8558.728 grad(E)=34.334 E(BOND)=2126.389 E(ANGL)=1932.803 | | E(DIHE)=2307.806 E(IMPR)=230.601 E(VDW )=352.758 E(ELEC)=-15568.051 | | E(HARM)=0.000 E(CDIH)=11.271 E(NCS )=0.000 E(NOE )=47.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.019 E(kin)=50.313 temperature=3.544 | | Etotal =109.753 grad(E)=0.373 E(BOND)=40.931 E(ANGL)=51.203 | | E(DIHE)=11.803 E(IMPR)=11.966 E(VDW )=41.240 E(ELEC)=78.144 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.00981 0.01732 0.00991 ang. mom. [amu A/ps] : 39136.31078 91221.70074 109501.35546 kin. ener. [Kcal/mol] : 0.14075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-2261.519 E(kin)=6339.219 temperature=446.503 | | Etotal =-8600.738 grad(E)=33.228 E(BOND)=2039.857 E(ANGL)=1892.317 | | E(DIHE)=2297.291 E(IMPR)=311.535 E(VDW )=284.967 E(ELEC)=-15493.271 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=53.154 | | 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 564195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2450.299 E(kin)=6485.357 temperature=456.796 | | Etotal =-8935.656 grad(E)=32.958 E(BOND)=2026.146 E(ANGL)=1751.205 | | E(DIHE)=2318.559 E(IMPR)=262.741 E(VDW )=400.546 E(ELEC)=-15749.577 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=50.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.766 E(kin)=6415.392 temperature=451.868 | | Etotal =-8749.158 grad(E)=33.498 E(BOND)=2077.598 E(ANGL)=1821.974 | | E(DIHE)=2306.334 E(IMPR)=276.325 E(VDW )=376.499 E(ELEC)=-15665.384 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=45.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.001 E(kin)=48.990 temperature=3.451 | | Etotal =87.531 grad(E)=0.314 E(BOND)=44.324 E(ANGL)=38.860 | | E(DIHE)=8.776 E(IMPR)=13.684 E(VDW )=33.769 E(ELEC)=79.315 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2663.425 E(kin)=6460.544 temperature=455.048 | | Etotal =-9123.969 grad(E)=33.097 E(BOND)=2041.939 E(ANGL)=1780.084 | | E(DIHE)=2300.306 E(IMPR)=249.170 E(VDW )=352.784 E(ELEC)=-15903.843 | | E(HARM)=0.000 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=41.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.455 E(kin)=6415.385 temperature=451.868 | | Etotal =-8987.840 grad(E)=33.250 E(BOND)=2059.383 E(ANGL)=1807.610 | | E(DIHE)=2293.210 E(IMPR)=257.873 E(VDW )=376.958 E(ELEC)=-15835.548 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=43.146 | | 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)=54.757 E(kin)=34.777 temperature=2.449 | | Etotal =61.251 grad(E)=0.234 E(BOND)=38.380 E(ANGL)=34.535 | | E(DIHE)=14.748 E(IMPR)=4.732 E(VDW )=18.835 E(ELEC)=64.436 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=2.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2453.110 E(kin)=6415.388 temperature=451.868 | | Etotal =-8868.499 grad(E)=33.374 E(BOND)=2068.491 E(ANGL)=1814.792 | | E(DIHE)=2299.772 E(IMPR)=267.099 E(VDW )=376.729 E(ELEC)=-15750.466 | | E(HARM)=0.000 E(CDIH)=10.699 E(NCS )=0.000 E(NOE )=44.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.366 E(kin)=42.482 temperature=2.992 | | Etotal =141.241 grad(E)=0.303 E(BOND)=42.447 E(ANGL)=37.456 | | E(DIHE)=13.795 E(IMPR)=13.782 E(VDW )=27.342 E(ELEC)=111.626 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=4.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2583.460 E(kin)=6342.535 temperature=446.736 | | Etotal =-8925.995 grad(E)=33.564 E(BOND)=2060.100 E(ANGL)=1803.618 | | E(DIHE)=2278.761 E(IMPR)=272.204 E(VDW )=419.613 E(ELEC)=-15812.992 | | E(HARM)=0.000 E(CDIH)=8.891 E(NCS )=0.000 E(NOE )=43.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2623.534 E(kin)=6377.060 temperature=449.168 | | Etotal =-9000.594 grad(E)=33.198 E(BOND)=2054.195 E(ANGL)=1794.495 | | E(DIHE)=2296.768 E(IMPR)=262.936 E(VDW )=359.352 E(ELEC)=-15825.322 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=47.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.194 E(kin)=40.562 temperature=2.857 | | Etotal =57.047 grad(E)=0.279 E(BOND)=37.966 E(ANGL)=38.178 | | E(DIHE)=13.435 E(IMPR)=10.685 E(VDW )=19.219 E(ELEC)=45.713 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=4.414 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2509.918 E(kin)=6402.612 temperature=450.968 | | Etotal =-8912.531 grad(E)=33.315 E(BOND)=2063.726 E(ANGL)=1808.026 | | E(DIHE)=2298.771 E(IMPR)=265.711 E(VDW )=370.936 E(ELEC)=-15775.418 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=45.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.353 E(kin)=45.586 temperature=3.211 | | Etotal =135.136 grad(E)=0.307 E(BOND)=41.558 E(ANGL)=38.894 | | E(DIHE)=13.750 E(IMPR)=12.982 E(VDW )=26.242 E(ELEC)=101.236 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2596.265 E(kin)=6380.819 temperature=449.433 | | Etotal =-8977.084 grad(E)=33.243 E(BOND)=2012.876 E(ANGL)=1808.707 | | E(DIHE)=2304.627 E(IMPR)=265.422 E(VDW )=313.417 E(ELEC)=-15747.803 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=56.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.835 E(kin)=6390.965 temperature=450.148 | | Etotal =-8997.800 grad(E)=33.204 E(BOND)=2056.716 E(ANGL)=1785.693 | | E(DIHE)=2283.981 E(IMPR)=250.387 E(VDW )=331.071 E(ELEC)=-15765.089 | | E(HARM)=0.000 E(CDIH)=10.194 E(NCS )=0.000 E(NOE )=49.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.119 E(kin)=38.821 temperature=2.734 | | Etotal =42.793 grad(E)=0.217 E(BOND)=42.407 E(ANGL)=31.707 | | E(DIHE)=10.454 E(IMPR)=10.664 E(VDW )=40.531 E(ELEC)=24.691 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2534.148 E(kin)=6399.700 temperature=450.763 | | Etotal =-8933.848 grad(E)=33.287 E(BOND)=2061.973 E(ANGL)=1802.443 | | E(DIHE)=2295.073 E(IMPR)=261.880 E(VDW )=360.970 E(ELEC)=-15772.836 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=46.277 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.574 E(kin)=44.280 temperature=3.119 | | Etotal =124.569 grad(E)=0.291 E(BOND)=41.882 E(ANGL)=38.463 | | E(DIHE)=14.496 E(IMPR)=14.102 E(VDW )=35.002 E(ELEC)=88.650 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.06070 0.05407 -0.03083 ang. mom. [amu A/ps] : 76218.44402 59026.95666 83390.49765 kin. ener. [Kcal/mol] : 2.15120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-2799.354 E(kin)=6054.692 temperature=426.462 | | Etotal =-8854.047 grad(E)=32.945 E(BOND)=1979.635 E(ANGL)=1858.815 | | E(DIHE)=2304.627 E(IMPR)=371.591 E(VDW )=313.417 E(ELEC)=-15747.803 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=56.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3244.636 E(kin)=6029.106 temperature=424.660 | | Etotal =-9273.742 grad(E)=32.573 E(BOND)=1968.853 E(ANGL)=1765.704 | | E(DIHE)=2288.059 E(IMPR)=285.407 E(VDW )=332.349 E(ELEC)=-15960.732 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=38.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3068.699 E(kin)=6088.540 temperature=428.846 | | Etotal =-9157.239 grad(E)=32.716 E(BOND)=1994.740 E(ANGL)=1751.189 | | E(DIHE)=2288.582 E(IMPR)=305.580 E(VDW )=312.260 E(ELEC)=-15866.054 | | E(HARM)=0.000 E(CDIH)=11.877 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.526 E(kin)=44.446 temperature=3.131 | | Etotal =122.982 grad(E)=0.290 E(BOND)=38.144 E(ANGL)=48.297 | | E(DIHE)=9.884 E(IMPR)=21.304 E(VDW )=25.955 E(ELEC)=45.029 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=4.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3478.187 E(kin)=5994.613 temperature=422.231 | | Etotal =-9472.800 grad(E)=32.350 E(BOND)=1962.458 E(ANGL)=1758.267 | | E(DIHE)=2290.895 E(IMPR)=295.069 E(VDW )=430.452 E(ELEC)=-16269.232 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=43.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3348.524 E(kin)=6061.516 temperature=426.943 | | Etotal =-9410.040 grad(E)=32.402 E(BOND)=1974.640 E(ANGL)=1709.282 | | E(DIHE)=2297.203 E(IMPR)=275.369 E(VDW )=390.134 E(ELEC)=-16114.347 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=46.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.482 E(kin)=33.005 temperature=2.325 | | Etotal =88.471 grad(E)=0.180 E(BOND)=29.910 E(ANGL)=31.663 | | E(DIHE)=8.282 E(IMPR)=9.096 E(VDW )=22.380 E(ELEC)=82.710 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3208.612 E(kin)=6075.028 temperature=427.895 | | Etotal =-9283.640 grad(E)=32.559 E(BOND)=1984.690 E(ANGL)=1730.236 | | E(DIHE)=2292.892 E(IMPR)=290.475 E(VDW )=351.197 E(ELEC)=-15990.201 | | E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=45.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.635 E(kin)=41.412 temperature=2.917 | | Etotal =165.689 grad(E)=0.288 E(BOND)=35.718 E(ANGL)=45.898 | | E(DIHE)=10.086 E(IMPR)=22.282 E(VDW )=45.862 E(ELEC)=140.878 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3567.700 E(kin)=6125.416 temperature=431.444 | | Etotal =-9693.116 grad(E)=31.765 E(BOND)=1891.283 E(ANGL)=1619.374 | | E(DIHE)=2270.755 E(IMPR)=264.650 E(VDW )=365.748 E(ELEC)=-16159.843 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=45.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3509.244 E(kin)=6047.630 temperature=425.965 | | Etotal =-9556.874 grad(E)=32.242 E(BOND)=1961.826 E(ANGL)=1684.008 | | E(DIHE)=2301.033 E(IMPR)=271.676 E(VDW )=426.498 E(ELEC)=-16253.309 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=41.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.814 E(kin)=31.682 temperature=2.232 | | Etotal =47.458 grad(E)=0.314 E(BOND)=33.940 E(ANGL)=23.172 | | E(DIHE)=18.232 E(IMPR)=11.260 E(VDW )=64.283 E(ELEC)=64.394 | | E(HARM)=0.000 E(CDIH)=3.575 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3308.822 E(kin)=6065.895 temperature=427.251 | | Etotal =-9374.718 grad(E)=32.453 E(BOND)=1977.069 E(ANGL)=1714.826 | | E(DIHE)=2295.606 E(IMPR)=284.209 E(VDW )=376.298 E(ELEC)=-16077.903 | | E(HARM)=0.000 E(CDIH)=11.039 E(NCS )=0.000 E(NOE )=44.140 | | 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 150 steps ----------------------- | E(kin)+E(total)=205.170 E(kin)=40.555 temperature=2.856 | | Etotal =188.794 grad(E)=0.332 E(BOND)=36.751 E(ANGL)=45.368 | | E(DIHE)=13.905 E(IMPR)=21.255 E(VDW )=63.559 E(ELEC)=173.196 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=4.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3499.009 E(kin)=6071.293 temperature=427.632 | | Etotal =-9570.302 grad(E)=32.346 E(BOND)=1973.926 E(ANGL)=1662.810 | | E(DIHE)=2287.663 E(IMPR)=292.875 E(VDW )=344.163 E(ELEC)=-16196.477 | | E(HARM)=0.000 E(CDIH)=16.484 E(NCS )=0.000 E(NOE )=48.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3524.398 E(kin)=6025.485 temperature=424.405 | | Etotal =-9549.884 grad(E)=32.219 E(BOND)=1956.808 E(ANGL)=1675.654 | | E(DIHE)=2299.450 E(IMPR)=283.258 E(VDW )=361.347 E(ELEC)=-16178.641 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=41.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.541 E(kin)=32.208 temperature=2.269 | | Etotal =37.979 grad(E)=0.177 E(BOND)=27.053 E(ANGL)=28.519 | | E(DIHE)=9.164 E(IMPR)=16.700 E(VDW )=21.854 E(ELEC)=18.267 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=3.782 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3362.716 E(kin)=6055.793 temperature=426.540 | | Etotal =-9418.509 grad(E)=32.395 E(BOND)=1972.004 E(ANGL)=1705.033 | | E(DIHE)=2296.567 E(IMPR)=283.971 E(VDW )=372.560 E(ELEC)=-16103.088 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=43.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.329 E(kin)=42.415 temperature=2.988 | | Etotal =181.235 grad(E)=0.318 E(BOND)=35.678 E(ANGL)=45.108 | | E(DIHE)=12.991 E(IMPR)=20.217 E(VDW )=56.490 E(ELEC)=156.473 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=4.740 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.02768 -0.01955 0.01755 ang. mom. [amu A/ps] : 118290.53757-142700.84820 -93715.53662 kin. ener. [Kcal/mol] : 0.41463 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-3766.870 E(kin)=5674.477 temperature=399.682 | | Etotal =-9441.347 grad(E)=32.077 E(BOND)=1938.989 E(ANGL)=1709.551 | | E(DIHE)=2287.663 E(IMPR)=410.025 E(VDW )=344.163 E(ELEC)=-16196.477 | | E(HARM)=0.000 E(CDIH)=16.484 E(NCS )=0.000 E(NOE )=48.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4151.201 E(kin)=5697.020 temperature=401.270 | | Etotal =-9848.220 grad(E)=31.133 E(BOND)=1892.441 E(ANGL)=1590.990 | | E(DIHE)=2306.210 E(IMPR)=275.341 E(VDW )=518.244 E(ELEC)=-16500.492 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=58.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4001.691 E(kin)=5725.436 temperature=403.271 | | Etotal =-9727.127 grad(E)=31.567 E(BOND)=1888.839 E(ANGL)=1635.683 | | E(DIHE)=2297.760 E(IMPR)=318.843 E(VDW )=437.818 E(ELEC)=-16358.510 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=45.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.093 E(kin)=51.032 temperature=3.594 | | Etotal =109.424 grad(E)=0.416 E(BOND)=54.064 E(ANGL)=35.753 | | E(DIHE)=5.529 E(IMPR)=31.206 E(VDW )=44.368 E(ELEC)=72.466 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4249.629 E(kin)=5682.506 temperature=400.247 | | Etotal =-9932.135 grad(E)=31.319 E(BOND)=1902.271 E(ANGL)=1612.851 | | E(DIHE)=2301.264 E(IMPR)=284.708 E(VDW )=410.176 E(ELEC)=-16520.254 | | E(HARM)=0.000 E(CDIH)=18.682 E(NCS )=0.000 E(NOE )=58.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4199.603 E(kin)=5692.008 temperature=400.917 | | Etotal =-9891.611 grad(E)=31.331 E(BOND)=1872.218 E(ANGL)=1607.768 | | E(DIHE)=2310.253 E(IMPR)=277.823 E(VDW )=474.321 E(ELEC)=-16494.014 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=48.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.360 E(kin)=40.813 temperature=2.875 | | Etotal =50.918 grad(E)=0.321 E(BOND)=34.660 E(ANGL)=30.370 | | E(DIHE)=5.330 E(IMPR)=5.531 E(VDW )=25.022 E(ELEC)=26.727 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=3.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4100.647 E(kin)=5708.722 temperature=402.094 | | Etotal =-9809.369 grad(E)=31.449 E(BOND)=1880.528 E(ANGL)=1621.725 | | E(DIHE)=2304.007 E(IMPR)=298.333 E(VDW )=456.069 E(ELEC)=-16426.262 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=46.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.642 E(kin)=49.136 temperature=3.461 | | Etotal =118.520 grad(E)=0.390 E(BOND)=46.165 E(ANGL)=35.988 | | E(DIHE)=8.277 E(IMPR)=30.379 E(VDW )=40.379 E(ELEC)=87.024 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=6.167 | | 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 574349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4190.676 E(kin)=5688.625 temperature=400.678 | | Etotal =-9879.301 grad(E)=31.252 E(BOND)=1882.248 E(ANGL)=1651.349 | | E(DIHE)=2277.421 E(IMPR)=287.889 E(VDW )=474.578 E(ELEC)=-16505.688 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=41.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4261.060 E(kin)=5671.655 temperature=399.483 | | Etotal =-9932.715 grad(E)=31.215 E(BOND)=1862.128 E(ANGL)=1612.818 | | E(DIHE)=2299.862 E(IMPR)=277.997 E(VDW )=425.211 E(ELEC)=-16470.777 | | E(HARM)=0.000 E(CDIH)=11.351 E(NCS )=0.000 E(NOE )=48.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.506 E(kin)=34.909 temperature=2.459 | | Etotal =52.160 grad(E)=0.149 E(BOND)=32.131 E(ANGL)=25.725 | | E(DIHE)=12.041 E(IMPR)=8.900 E(VDW )=56.551 E(ELEC)=32.880 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=7.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4154.118 E(kin)=5696.366 temperature=401.224 | | Etotal =-9850.484 grad(E)=31.371 E(BOND)=1874.395 E(ANGL)=1618.756 | | E(DIHE)=2302.625 E(IMPR)=291.554 E(VDW )=445.783 E(ELEC)=-16441.100 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=47.334 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.583 E(kin)=48.178 temperature=3.393 | | Etotal =116.843 grad(E)=0.348 E(BOND)=42.897 E(ANGL)=33.191 | | E(DIHE)=9.890 E(IMPR)=27.084 E(VDW )=48.627 E(ELEC)=76.482 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4309.835 E(kin)=5656.671 temperature=398.428 | | Etotal =-9966.506 grad(E)=31.070 E(BOND)=1863.881 E(ANGL)=1648.724 | | E(DIHE)=2291.385 E(IMPR)=291.047 E(VDW )=458.068 E(ELEC)=-16569.636 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=43.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4254.503 E(kin)=5693.040 temperature=400.989 | | Etotal =-9947.542 grad(E)=31.183 E(BOND)=1858.078 E(ANGL)=1624.497 | | E(DIHE)=2296.737 E(IMPR)=279.216 E(VDW )=433.933 E(ELEC)=-16493.427 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=43.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.509 E(kin)=35.137 temperature=2.475 | | Etotal =49.312 grad(E)=0.156 E(BOND)=33.107 E(ANGL)=20.557 | | E(DIHE)=12.125 E(IMPR)=15.991 E(VDW )=21.279 E(ELEC)=34.805 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=7.017 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4179.214 E(kin)=5695.535 temperature=401.165 | | Etotal =-9874.749 grad(E)=31.324 E(BOND)=1870.316 E(ANGL)=1620.191 | | E(DIHE)=2301.153 E(IMPR)=288.470 E(VDW )=442.821 E(ELEC)=-16454.182 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=46.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.314 E(kin)=45.294 temperature=3.190 | | Etotal =112.310 grad(E)=0.322 E(BOND)=41.280 E(ANGL)=30.628 | | E(DIHE)=10.799 E(IMPR)=25.350 E(VDW )=43.738 E(ELEC)=72.134 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.03202 -0.00220 0.07305 ang. mom. [amu A/ps] : -31716.84285 -60279.99144 16324.31112 kin. ener. [Kcal/mol] : 1.81196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-4437.288 E(kin)=5396.944 temperature=380.134 | | Etotal =-9834.233 grad(E)=30.935 E(BOND)=1832.047 E(ANGL)=1696.412 | | E(DIHE)=2291.385 E(IMPR)=407.467 E(VDW )=458.068 E(ELEC)=-16569.636 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=43.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4983.252 E(kin)=5296.542 temperature=373.062 | | Etotal =-10279.794 grad(E)=30.666 E(BOND)=1795.762 E(ANGL)=1606.874 | | E(DIHE)=2301.596 E(IMPR)=283.355 E(VDW )=450.020 E(ELEC)=-16783.016 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=56.038 | | 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)=-4754.335 E(kin)=5389.858 temperature=379.635 | | Etotal =-10144.193 grad(E)=30.618 E(BOND)=1823.676 E(ANGL)=1588.956 | | E(DIHE)=2307.527 E(IMPR)=294.308 E(VDW )=431.049 E(ELEC)=-16646.289 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=47.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.752 E(kin)=48.915 temperature=3.445 | | Etotal =159.293 grad(E)=0.393 E(BOND)=45.372 E(ANGL)=40.376 | | E(DIHE)=8.317 E(IMPR)=29.304 E(VDW )=9.944 E(ELEC)=90.793 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5055.443 E(kin)=5313.790 temperature=374.277 | | Etotal =-10369.233 grad(E)=30.445 E(BOND)=1871.241 E(ANGL)=1541.597 | | E(DIHE)=2301.077 E(IMPR)=279.681 E(VDW )=580.399 E(ELEC)=-17005.591 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=51.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5008.348 E(kin)=5333.923 temperature=375.695 | | Etotal =-10342.270 grad(E)=30.253 E(BOND)=1802.529 E(ANGL)=1546.628 | | E(DIHE)=2307.305 E(IMPR)=288.582 E(VDW )=533.187 E(ELEC)=-16879.430 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=47.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.040 E(kin)=42.296 temperature=2.979 | | Etotal =53.137 grad(E)=0.265 E(BOND)=40.461 E(ANGL)=26.026 | | E(DIHE)=5.958 E(IMPR)=11.413 E(VDW )=47.547 E(ELEC)=81.423 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4881.341 E(kin)=5361.890 temperature=377.665 | | Etotal =-10243.232 grad(E)=30.436 E(BOND)=1813.103 E(ANGL)=1567.792 | | E(DIHE)=2307.416 E(IMPR)=291.445 E(VDW )=482.118 E(ELEC)=-16762.860 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=47.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.667 E(kin)=53.600 temperature=3.775 | | Etotal =154.621 grad(E)=0.381 E(BOND)=44.268 E(ANGL)=40.021 | | E(DIHE)=7.235 E(IMPR)=22.421 E(VDW )=61.545 E(ELEC)=145.001 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5173.417 E(kin)=5358.751 temperature=377.444 | | Etotal =-10532.169 grad(E)=29.777 E(BOND)=1795.940 E(ANGL)=1533.430 | | E(DIHE)=2306.384 E(IMPR)=266.431 E(VDW )=586.217 E(ELEC)=-17091.370 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=57.074 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5158.110 E(kin)=5338.414 temperature=376.011 | | Etotal =-10496.525 grad(E)=29.990 E(BOND)=1784.607 E(ANGL)=1520.088 | | E(DIHE)=2317.012 E(IMPR)=283.660 E(VDW )=586.722 E(ELEC)=-17046.353 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=48.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.111 E(kin)=33.698 temperature=2.373 | | Etotal =38.115 grad(E)=0.169 E(BOND)=38.276 E(ANGL)=26.323 | | E(DIHE)=6.864 E(IMPR)=9.855 E(VDW )=13.777 E(ELEC)=36.653 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=5.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4973.598 E(kin)=5354.065 temperature=377.114 | | Etotal =-10327.663 grad(E)=30.287 E(BOND)=1803.604 E(ANGL)=1551.891 | | E(DIHE)=2310.615 E(IMPR)=288.850 E(VDW )=516.986 E(ELEC)=-16857.358 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=47.986 | | 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 150 steps ----------------------- | E(kin)+E(total)=196.544 E(kin)=49.156 temperature=3.462 | | Etotal =175.156 grad(E)=0.388 E(BOND)=44.444 E(ANGL)=42.479 | | E(DIHE)=8.430 E(IMPR)=19.518 E(VDW )=70.852 E(ELEC)=179.790 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5345.394 E(kin)=5322.031 temperature=374.857 | | Etotal =-10667.425 grad(E)=29.690 E(BOND)=1780.656 E(ANGL)=1463.270 | | E(DIHE)=2302.858 E(IMPR)=302.412 E(VDW )=583.842 E(ELEC)=-17162.566 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=51.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5261.770 E(kin)=5344.555 temperature=376.444 | | Etotal =-10606.325 grad(E)=29.819 E(BOND)=1778.424 E(ANGL)=1523.340 | | E(DIHE)=2303.190 E(IMPR)=286.171 E(VDW )=566.380 E(ELEC)=-17126.112 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=53.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.617 E(kin)=25.769 temperature=1.815 | | Etotal =56.380 grad(E)=0.160 E(BOND)=33.225 E(ANGL)=35.752 | | E(DIHE)=14.145 E(IMPR)=19.911 E(VDW )=43.870 E(ELEC)=69.999 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5045.641 E(kin)=5351.688 temperature=376.946 | | Etotal =-10397.328 grad(E)=30.170 E(BOND)=1797.309 E(ANGL)=1544.753 | | E(DIHE)=2308.758 E(IMPR)=288.180 E(VDW )=529.334 E(ELEC)=-16924.546 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=49.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.685 E(kin)=44.668 temperature=3.146 | | Etotal =195.868 grad(E)=0.401 E(BOND)=43.316 E(ANGL)=42.729 | | E(DIHE)=10.661 E(IMPR)=19.651 E(VDW )=68.583 E(ELEC)=197.512 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=6.081 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.03166 0.02071 -0.01312 ang. mom. [amu A/ps] : 50437.64321 71930.18862 104966.88786 kin. ener. [Kcal/mol] : 0.45645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-5600.191 E(kin)=4931.588 temperature=347.356 | | Etotal =-10531.779 grad(E)=29.623 E(BOND)=1751.847 E(ANGL)=1506.760 | | E(DIHE)=2302.858 E(IMPR)=423.377 E(VDW )=583.842 E(ELEC)=-17162.566 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=51.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5830.228 E(kin)=5061.668 temperature=356.519 | | Etotal =-10891.896 grad(E)=29.010 E(BOND)=1742.815 E(ANGL)=1451.848 | | E(DIHE)=2291.288 E(IMPR)=262.048 E(VDW )=606.013 E(ELEC)=-17313.836 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=62.508 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5730.356 E(kin)=5000.244 temperature=352.192 | | Etotal =-10730.600 grad(E)=29.519 E(BOND)=1734.261 E(ANGL)=1483.502 | | E(DIHE)=2305.305 E(IMPR)=305.579 E(VDW )=564.798 E(ELEC)=-17185.969 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=53.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.132 E(kin)=38.490 temperature=2.711 | | Etotal =81.647 grad(E)=0.279 E(BOND)=29.371 E(ANGL)=28.901 | | E(DIHE)=7.024 E(IMPR)=32.901 E(VDW )=16.422 E(ELEC)=48.294 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5941.610 E(kin)=5006.691 temperature=352.646 | | Etotal =-10948.301 grad(E)=28.981 E(BOND)=1719.843 E(ANGL)=1487.720 | | E(DIHE)=2308.219 E(IMPR)=288.647 E(VDW )=602.592 E(ELEC)=-17402.271 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=41.062 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5905.878 E(kin)=4981.368 temperature=350.863 | | Etotal =-10887.247 grad(E)=29.262 E(BOND)=1711.753 E(ANGL)=1470.734 | | E(DIHE)=2308.522 E(IMPR)=300.095 E(VDW )=591.725 E(ELEC)=-17324.778 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=45.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.583 E(kin)=34.915 temperature=2.459 | | Etotal =46.313 grad(E)=0.258 E(BOND)=36.702 E(ANGL)=35.328 | | E(DIHE)=4.982 E(IMPR)=12.110 E(VDW )=21.414 E(ELEC)=38.199 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5818.117 E(kin)=4990.806 temperature=351.527 | | Etotal =-10808.923 grad(E)=29.390 E(BOND)=1723.007 E(ANGL)=1477.118 | | E(DIHE)=2306.914 E(IMPR)=302.837 E(VDW )=578.262 E(ELEC)=-17255.373 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=49.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.791 E(kin)=37.938 temperature=2.672 | | Etotal =102.665 grad(E)=0.298 E(BOND)=35.092 E(ANGL)=32.900 | | E(DIHE)=6.298 E(IMPR)=24.942 E(VDW )=23.354 E(ELEC)=81.931 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6016.692 E(kin)=4949.643 temperature=348.628 | | Etotal =-10966.335 grad(E)=29.605 E(BOND)=1753.167 E(ANGL)=1514.318 | | E(DIHE)=2295.691 E(IMPR)=280.005 E(VDW )=701.148 E(ELEC)=-17567.922 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=52.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5975.533 E(kin)=4978.725 temperature=350.677 | | Etotal =-10954.258 grad(E)=29.181 E(BOND)=1710.187 E(ANGL)=1445.206 | | E(DIHE)=2302.356 E(IMPR)=283.186 E(VDW )=645.169 E(ELEC)=-17397.483 | | E(HARM)=0.000 E(CDIH)=8.944 E(NCS )=0.000 E(NOE )=48.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.990 E(kin)=32.652 temperature=2.300 | | Etotal =44.707 grad(E)=0.358 E(BOND)=36.783 E(ANGL)=30.700 | | E(DIHE)=7.413 E(IMPR)=12.148 E(VDW )=33.367 E(ELEC)=64.530 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=4.053 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5870.589 E(kin)=4986.779 temperature=351.244 | | Etotal =-10857.368 grad(E)=29.321 E(BOND)=1718.734 E(ANGL)=1466.481 | | E(DIHE)=2305.394 E(IMPR)=296.287 E(VDW )=600.564 E(ELEC)=-17302.743 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=48.903 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.248 E(kin)=36.707 temperature=2.585 | | Etotal =111.296 grad(E)=0.334 E(BOND)=36.173 E(ANGL)=35.526 | | E(DIHE)=7.027 E(IMPR)=23.446 E(VDW )=41.587 E(ELEC)=101.740 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6115.965 E(kin)=5021.985 temperature=353.724 | | Etotal =-11137.950 grad(E)=28.915 E(BOND)=1709.991 E(ANGL)=1381.530 | | E(DIHE)=2300.252 E(IMPR)=275.585 E(VDW )=694.227 E(ELEC)=-17554.137 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=46.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6105.415 E(kin)=4982.606 temperature=350.950 | | Etotal =-11088.022 grad(E)=28.982 E(BOND)=1704.178 E(ANGL)=1442.737 | | E(DIHE)=2297.345 E(IMPR)=278.965 E(VDW )=720.466 E(ELEC)=-17593.613 | | E(HARM)=0.000 E(CDIH)=10.778 E(NCS )=0.000 E(NOE )=51.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.151 E(kin)=36.738 temperature=2.588 | | Etotal =36.925 grad(E)=0.240 E(BOND)=30.331 E(ANGL)=31.144 | | E(DIHE)=14.521 E(IMPR)=10.137 E(VDW )=20.192 E(ELEC)=41.811 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=7.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5929.296 E(kin)=4985.736 temperature=351.170 | | Etotal =-10915.032 grad(E)=29.236 E(BOND)=1715.095 E(ANGL)=1460.545 | | E(DIHE)=2303.382 E(IMPR)=291.956 E(VDW )=630.539 E(ELEC)=-17375.461 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=49.457 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.046 E(kin)=36.759 temperature=2.589 | | Etotal =140.022 grad(E)=0.346 E(BOND)=35.371 E(ANGL)=35.983 | | E(DIHE)=10.094 E(IMPR)=22.232 E(VDW )=63.989 E(ELEC)=155.125 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.03037 -0.00844 -0.01661 ang. mom. [amu A/ps] :-102776.19483 -52688.75442-143219.11843 kin. ener. [Kcal/mol] : 0.36123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-6387.820 E(kin)=4624.931 temperature=325.757 | | Etotal =-11012.751 grad(E)=28.907 E(BOND)=1682.517 E(ANGL)=1423.969 | | E(DIHE)=2300.252 E(IMPR)=385.819 E(VDW )=694.227 E(ELEC)=-17554.137 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=46.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6714.354 E(kin)=4624.196 temperature=325.705 | | Etotal =-11338.550 grad(E)=28.069 E(BOND)=1627.340 E(ANGL)=1362.379 | | E(DIHE)=2315.288 E(IMPR)=277.637 E(VDW )=711.370 E(ELEC)=-17693.813 | | E(HARM)=0.000 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=51.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6613.769 E(kin)=4653.706 temperature=327.784 | | Etotal =-11267.475 grad(E)=28.386 E(BOND)=1673.706 E(ANGL)=1361.981 | | E(DIHE)=2303.297 E(IMPR)=276.559 E(VDW )=694.671 E(ELEC)=-17636.401 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=50.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.618 E(kin)=46.120 temperature=3.248 | | Etotal =91.392 grad(E)=0.281 E(BOND)=32.612 E(ANGL)=28.473 | | E(DIHE)=8.727 E(IMPR)=32.154 E(VDW )=16.913 E(ELEC)=50.473 | | E(HARM)=0.000 E(CDIH)=1.642 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 589543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6885.924 E(kin)=4619.497 temperature=325.374 | | Etotal =-11505.421 grad(E)=27.790 E(BOND)=1669.008 E(ANGL)=1308.980 | | E(DIHE)=2287.289 E(IMPR)=269.603 E(VDW )=799.802 E(ELEC)=-17905.618 | | E(HARM)=0.000 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=53.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6819.693 E(kin)=4635.346 temperature=326.491 | | Etotal =-11455.039 grad(E)=28.039 E(BOND)=1652.683 E(ANGL)=1324.077 | | E(DIHE)=2301.311 E(IMPR)=258.457 E(VDW )=739.560 E(ELEC)=-17790.157 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=50.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.385 E(kin)=32.547 temperature=2.292 | | Etotal =58.884 grad(E)=0.260 E(BOND)=31.620 E(ANGL)=21.641 | | E(DIHE)=7.338 E(IMPR)=14.440 E(VDW )=25.853 E(ELEC)=58.244 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=1.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6716.731 E(kin)=4644.526 temperature=327.137 | | Etotal =-11361.257 grad(E)=28.212 E(BOND)=1663.194 E(ANGL)=1343.029 | | E(DIHE)=2302.304 E(IMPR)=267.508 E(VDW )=717.116 E(ELEC)=-17713.279 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=50.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.545 E(kin)=40.957 temperature=2.885 | | Etotal =121.264 grad(E)=0.322 E(BOND)=33.796 E(ANGL)=31.602 | | E(DIHE)=8.124 E(IMPR)=26.516 E(VDW )=31.320 E(ELEC)=94.234 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6967.652 E(kin)=4606.896 temperature=324.487 | | Etotal =-11574.548 grad(E)=27.779 E(BOND)=1630.098 E(ANGL)=1337.888 | | E(DIHE)=2308.911 E(IMPR)=261.597 E(VDW )=726.449 E(ELEC)=-17886.627 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=38.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6942.391 E(kin)=4624.315 temperature=325.714 | | Etotal =-11566.706 grad(E)=27.853 E(BOND)=1640.823 E(ANGL)=1302.508 | | E(DIHE)=2299.159 E(IMPR)=258.877 E(VDW )=786.967 E(ELEC)=-17911.419 | | E(HARM)=0.000 E(CDIH)=9.099 E(NCS )=0.000 E(NOE )=47.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.549 E(kin)=31.098 temperature=2.190 | | Etotal =45.207 grad(E)=0.160 E(BOND)=31.797 E(ANGL)=22.157 | | E(DIHE)=7.330 E(IMPR)=8.935 E(VDW )=32.531 E(ELEC)=40.995 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=3.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6791.951 E(kin)=4637.789 temperature=326.663 | | Etotal =-11429.740 grad(E)=28.093 E(BOND)=1655.737 E(ANGL)=1329.522 | | E(DIHE)=2301.256 E(IMPR)=264.631 E(VDW )=740.400 E(ELEC)=-17779.326 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=49.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.282 E(kin)=39.134 temperature=2.756 | | Etotal =140.941 grad(E)=0.326 E(BOND)=34.781 E(ANGL)=34.559 | | E(DIHE)=8.007 E(IMPR)=22.625 E(VDW )=45.728 E(ELEC)=123.307 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6957.033 E(kin)=4602.977 temperature=324.211 | | Etotal =-11560.010 grad(E)=27.755 E(BOND)=1627.546 E(ANGL)=1327.507 | | E(DIHE)=2299.496 E(IMPR)=242.077 E(VDW )=700.484 E(ELEC)=-17810.862 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=50.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6957.140 E(kin)=4612.444 temperature=324.878 | | Etotal =-11569.584 grad(E)=27.858 E(BOND)=1635.956 E(ANGL)=1298.482 | | E(DIHE)=2309.998 E(IMPR)=252.705 E(VDW )=690.799 E(ELEC)=-17810.264 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=45.565 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.122 E(kin)=23.047 temperature=1.623 | | Etotal =24.887 grad(E)=0.122 E(BOND)=20.056 E(ANGL)=20.289 | | E(DIHE)=7.336 E(IMPR)=10.731 E(VDW )=18.042 E(ELEC)=27.949 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6833.249 E(kin)=4631.453 temperature=326.216 | | Etotal =-11464.701 grad(E)=28.034 E(BOND)=1650.792 E(ANGL)=1321.762 | | E(DIHE)=2303.441 E(IMPR)=261.649 E(VDW )=727.999 E(ELEC)=-17787.060 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=48.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.482 E(kin)=37.441 temperature=2.637 | | Etotal =136.821 grad(E)=0.306 E(BOND)=32.882 E(ANGL)=34.341 | | E(DIHE)=8.710 E(IMPR)=20.962 E(VDW )=45.945 E(ELEC)=108.527 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=4.417 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.02640 -0.00299 -0.01039 ang. mom. [amu A/ps] :-208214.06291 79499.59960 -98512.02890 kin. ener. [Kcal/mol] : 0.23169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-7177.264 E(kin)=4267.883 temperature=300.608 | | Etotal =-11445.147 grad(E)=27.868 E(BOND)=1605.367 E(ANGL)=1370.048 | | E(DIHE)=2299.496 E(IMPR)=336.578 E(VDW )=700.484 E(ELEC)=-17810.862 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=50.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7600.157 E(kin)=4344.991 temperature=306.039 | | Etotal =-11945.148 grad(E)=26.787 E(BOND)=1549.612 E(ANGL)=1213.543 | | E(DIHE)=2322.127 E(IMPR)=243.232 E(VDW )=726.425 E(ELEC)=-18045.168 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=38.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7422.963 E(kin)=4312.345 temperature=303.740 | | Etotal =-11735.309 grad(E)=27.273 E(BOND)=1570.681 E(ANGL)=1245.205 | | E(DIHE)=2316.742 E(IMPR)=268.137 E(VDW )=650.923 E(ELEC)=-17838.880 | | E(HARM)=0.000 E(CDIH)=7.752 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.430 E(kin)=39.342 temperature=2.771 | | Etotal =106.633 grad(E)=0.282 E(BOND)=30.891 E(ANGL)=44.370 | | E(DIHE)=8.097 E(IMPR)=20.331 E(VDW )=37.404 E(ELEC)=83.730 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7770.833 E(kin)=4261.001 temperature=300.124 | | Etotal =-12031.833 grad(E)=26.571 E(BOND)=1587.906 E(ANGL)=1167.623 | | E(DIHE)=2303.188 E(IMPR)=254.317 E(VDW )=800.760 E(ELEC)=-18201.255 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=43.996 | | 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)=-7728.942 E(kin)=4278.021 temperature=301.322 | | Etotal =-12006.963 grad(E)=26.827 E(BOND)=1551.355 E(ANGL)=1213.448 | | E(DIHE)=2315.671 E(IMPR)=255.017 E(VDW )=822.524 E(ELEC)=-18213.628 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=41.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.985 E(kin)=32.164 temperature=2.265 | | Etotal =41.643 grad(E)=0.245 E(BOND)=38.828 E(ANGL)=23.049 | | E(DIHE)=8.500 E(IMPR)=10.622 E(VDW )=36.823 E(ELEC)=67.172 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7575.953 E(kin)=4295.183 temperature=302.531 | | Etotal =-11871.136 grad(E)=27.050 E(BOND)=1561.018 E(ANGL)=1229.326 | | E(DIHE)=2316.206 E(IMPR)=261.577 E(VDW )=736.723 E(ELEC)=-18026.254 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=42.781 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.154 E(kin)=39.821 temperature=2.805 | | Etotal =158.118 grad(E)=0.346 E(BOND)=36.391 E(ANGL)=38.757 | | E(DIHE)=8.318 E(IMPR)=17.496 E(VDW )=93.484 E(ELEC)=202.164 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7814.468 E(kin)=4316.423 temperature=304.027 | | Etotal =-12130.891 grad(E)=26.194 E(BOND)=1441.340 E(ANGL)=1221.968 | | E(DIHE)=2294.841 E(IMPR)=244.032 E(VDW )=810.291 E(ELEC)=-18191.777 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=41.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7770.432 E(kin)=4265.488 temperature=300.440 | | Etotal =-12035.920 grad(E)=26.778 E(BOND)=1549.122 E(ANGL)=1211.987 | | E(DIHE)=2303.743 E(IMPR)=245.666 E(VDW )=843.842 E(ELEC)=-18244.119 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=46.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.682 E(kin)=35.709 temperature=2.515 | | Etotal =50.098 grad(E)=0.296 E(BOND)=32.546 E(ANGL)=30.109 | | E(DIHE)=6.927 E(IMPR)=9.020 E(VDW )=29.930 E(ELEC)=39.288 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7640.779 E(kin)=4285.285 temperature=301.834 | | Etotal =-11926.064 grad(E)=26.959 E(BOND)=1557.053 E(ANGL)=1223.547 | | E(DIHE)=2312.052 E(IMPR)=256.273 E(VDW )=772.429 E(ELEC)=-18098.876 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=43.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.353 E(kin)=40.965 temperature=2.885 | | Etotal =153.422 grad(E)=0.354 E(BOND)=35.600 E(ANGL)=37.019 | | E(DIHE)=9.831 E(IMPR)=16.955 E(VDW )=93.138 E(ELEC)=195.727 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7872.589 E(kin)=4289.898 temperature=302.159 | | Etotal =-12162.486 grad(E)=26.682 E(BOND)=1493.429 E(ANGL)=1268.916 | | E(DIHE)=2289.268 E(IMPR)=227.925 E(VDW )=807.454 E(ELEC)=-18313.649 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=55.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7825.821 E(kin)=4267.295 temperature=300.567 | | Etotal =-12093.116 grad(E)=26.629 E(BOND)=1536.350 E(ANGL)=1213.237 | | E(DIHE)=2300.097 E(IMPR)=243.341 E(VDW )=803.809 E(ELEC)=-18246.634 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=48.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.158 E(kin)=35.679 temperature=2.513 | | Etotal =46.147 grad(E)=0.265 E(BOND)=31.925 E(ANGL)=25.213 | | E(DIHE)=7.944 E(IMPR)=8.458 E(VDW )=11.877 E(ELEC)=49.469 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7687.040 E(kin)=4280.787 temperature=301.517 | | Etotal =-11967.827 grad(E)=26.877 E(BOND)=1551.877 E(ANGL)=1220.969 | | E(DIHE)=2309.063 E(IMPR)=253.040 E(VDW )=780.274 E(ELEC)=-18135.815 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=45.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.912 E(kin)=40.467 temperature=2.850 | | Etotal =153.031 grad(E)=0.364 E(BOND)=35.857 E(ANGL)=34.737 | | E(DIHE)=10.727 E(IMPR)=16.274 E(VDW )=82.011 E(ELEC)=182.859 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=4.927 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.00506 0.01392 0.05791 ang. mom. [amu A/ps] : -5193.37682 85593.52637 85387.66642 kin. ener. [Kcal/mol] : 1.01678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-8195.735 E(kin)=3876.758 temperature=273.059 | | Etotal =-12072.493 grad(E)=26.841 E(BOND)=1470.768 E(ANGL)=1309.768 | | E(DIHE)=2289.268 E(IMPR)=299.728 E(VDW )=807.454 E(ELEC)=-18313.649 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=55.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8518.063 E(kin)=3907.191 temperature=275.203 | | Etotal =-12425.254 grad(E)=25.834 E(BOND)=1477.906 E(ANGL)=1162.047 | | E(DIHE)=2320.856 E(IMPR)=217.994 E(VDW )=808.798 E(ELEC)=-18466.010 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=46.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8378.971 E(kin)=3944.026 temperature=277.798 | | Etotal =-12322.998 grad(E)=26.214 E(BOND)=1496.657 E(ANGL)=1165.844 | | E(DIHE)=2306.632 E(IMPR)=232.518 E(VDW )=784.529 E(ELEC)=-18367.271 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=49.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.243 E(kin)=27.679 temperature=1.950 | | Etotal =92.990 grad(E)=0.210 E(BOND)=23.429 E(ANGL)=36.302 | | E(DIHE)=10.541 E(IMPR)=18.851 E(VDW )=17.260 E(ELEC)=53.719 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.869 | | 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 598288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8684.380 E(kin)=3928.582 temperature=276.710 | | Etotal =-12612.962 grad(E)=25.644 E(BOND)=1493.391 E(ANGL)=1093.143 | | E(DIHE)=2311.452 E(IMPR)=235.860 E(VDW )=797.279 E(ELEC)=-18597.134 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=44.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8589.387 E(kin)=3925.142 temperature=276.467 | | Etotal =-12514.529 grad(E)=25.884 E(BOND)=1471.984 E(ANGL)=1113.052 | | E(DIHE)=2315.021 E(IMPR)=235.809 E(VDW )=802.917 E(ELEC)=-18509.210 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=49.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.440 E(kin)=26.042 temperature=1.834 | | Etotal =65.823 grad(E)=0.183 E(BOND)=22.813 E(ANGL)=23.058 | | E(DIHE)=5.875 E(IMPR)=11.334 E(VDW )=25.047 E(ELEC)=57.690 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8484.179 E(kin)=3934.584 temperature=277.132 | | Etotal =-12418.763 grad(E)=26.049 E(BOND)=1484.321 E(ANGL)=1139.448 | | E(DIHE)=2310.827 E(IMPR)=234.163 E(VDW )=793.723 E(ELEC)=-18438.241 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=49.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.579 E(kin)=28.483 temperature=2.006 | | Etotal =125.144 grad(E)=0.257 E(BOND)=26.208 E(ANGL)=40.268 | | E(DIHE)=9.508 E(IMPR)=15.640 E(VDW )=23.391 E(ELEC)=90.242 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=4.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8763.981 E(kin)=3922.150 temperature=276.257 | | Etotal =-12686.131 grad(E)=25.157 E(BOND)=1454.380 E(ANGL)=1084.631 | | E(DIHE)=2309.437 E(IMPR)=227.984 E(VDW )=868.363 E(ELEC)=-18680.262 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=43.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8747.727 E(kin)=3913.295 temperature=275.633 | | Etotal =-12661.022 grad(E)=25.606 E(BOND)=1456.533 E(ANGL)=1107.995 | | E(DIHE)=2310.756 E(IMPR)=221.735 E(VDW )=856.780 E(ELEC)=-18666.988 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=44.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.383 E(kin)=25.922 temperature=1.826 | | Etotal =30.038 grad(E)=0.266 E(BOND)=23.570 E(ANGL)=21.479 | | E(DIHE)=4.490 E(IMPR)=13.068 E(VDW )=28.099 E(ELEC)=33.690 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8572.028 E(kin)=3927.488 temperature=276.633 | | Etotal =-12499.516 grad(E)=25.901 E(BOND)=1475.058 E(ANGL)=1128.964 | | E(DIHE)=2310.803 E(IMPR)=230.020 E(VDW )=814.742 E(ELEC)=-18514.490 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=47.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.020 E(kin)=29.421 temperature=2.072 | | Etotal =154.219 grad(E)=0.334 E(BOND)=28.543 E(ANGL)=38.140 | | E(DIHE)=8.185 E(IMPR)=15.948 E(VDW )=38.879 E(ELEC)=132.043 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8772.819 E(kin)=3903.730 temperature=274.959 | | Etotal =-12676.549 grad(E)=25.477 E(BOND)=1467.743 E(ANGL)=1132.678 | | E(DIHE)=2294.773 E(IMPR)=206.650 E(VDW )=857.486 E(ELEC)=-18677.434 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=34.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8770.478 E(kin)=3905.211 temperature=275.064 | | Etotal =-12675.689 grad(E)=25.589 E(BOND)=1451.766 E(ANGL)=1128.996 | | E(DIHE)=2303.565 E(IMPR)=214.994 E(VDW )=821.070 E(ELEC)=-18647.683 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=45.396 | | 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)=7.933 E(kin)=25.785 temperature=1.816 | | Etotal =26.946 grad(E)=0.286 E(BOND)=26.743 E(ANGL)=23.731 | | E(DIHE)=4.422 E(IMPR)=9.600 E(VDW )=19.232 E(ELEC)=17.770 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8621.641 E(kin)=3921.919 temperature=276.240 | | Etotal =-12543.559 grad(E)=25.823 E(BOND)=1469.235 E(ANGL)=1128.972 | | E(DIHE)=2308.994 E(IMPR)=226.264 E(VDW )=816.324 E(ELEC)=-18547.788 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=47.320 | | 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)=167.547 E(kin)=30.140 temperature=2.123 | | Etotal =154.397 grad(E)=0.350 E(BOND)=29.859 E(ANGL)=35.096 | | E(DIHE)=8.059 E(IMPR)=16.004 E(VDW )=35.123 E(ELEC)=128.381 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=5.012 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.02590 -0.00664 0.00248 ang. mom. [amu A/ps] : -41317.92660 -31796.05009 -26513.78316 kin. ener. [Kcal/mol] : 0.20526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-9082.541 E(kin)=3518.751 temperature=247.843 | | Etotal =-12601.291 grad(E)=25.701 E(BOND)=1445.520 E(ANGL)=1170.022 | | E(DIHE)=2294.773 E(IMPR)=266.786 E(VDW )=857.486 E(ELEC)=-18677.434 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=34.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9490.862 E(kin)=3570.967 temperature=251.521 | | Etotal =-13061.830 grad(E)=24.542 E(BOND)=1357.017 E(ANGL)=1033.113 | | E(DIHE)=2297.291 E(IMPR)=228.521 E(VDW )=910.434 E(ELEC)=-18945.591 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=50.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9339.903 E(kin)=3600.261 temperature=253.584 | | Etotal =-12940.164 grad(E)=24.778 E(BOND)=1398.785 E(ANGL)=1062.512 | | E(DIHE)=2305.122 E(IMPR)=215.325 E(VDW )=860.975 E(ELEC)=-18833.587 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=43.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.369 E(kin)=35.245 temperature=2.482 | | Etotal =113.580 grad(E)=0.262 E(BOND)=23.736 E(ANGL)=31.888 | | E(DIHE)=6.874 E(IMPR)=12.572 E(VDW )=21.724 E(ELEC)=76.996 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=5.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9611.767 E(kin)=3529.772 temperature=248.620 | | Etotal =-13141.540 grad(E)=24.385 E(BOND)=1382.647 E(ANGL)=1006.090 | | E(DIHE)=2314.151 E(IMPR)=214.606 E(VDW )=833.521 E(ELEC)=-18937.941 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=41.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9543.631 E(kin)=3563.159 temperature=250.971 | | Etotal =-13106.791 grad(E)=24.422 E(BOND)=1374.764 E(ANGL)=1031.846 | | E(DIHE)=2302.716 E(IMPR)=210.775 E(VDW )=910.857 E(ELEC)=-18987.046 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=43.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.989 E(kin)=23.071 temperature=1.625 | | Etotal =42.143 grad(E)=0.196 E(BOND)=17.073 E(ANGL)=19.678 | | E(DIHE)=7.133 E(IMPR)=8.005 E(VDW )=42.528 E(ELEC)=27.127 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9441.767 E(kin)=3581.710 temperature=252.278 | | Etotal =-13023.477 grad(E)=24.600 E(BOND)=1386.775 E(ANGL)=1047.179 | | E(DIHE)=2303.919 E(IMPR)=213.050 E(VDW )=885.916 E(ELEC)=-18910.316 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=43.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.763 E(kin)=35.091 temperature=2.472 | | Etotal =119.496 grad(E)=0.292 E(BOND)=23.910 E(ANGL)=30.613 | | E(DIHE)=7.107 E(IMPR)=10.782 E(VDW )=41.980 E(ELEC)=96.019 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9609.054 E(kin)=3568.140 temperature=251.322 | | Etotal =-13177.194 grad(E)=24.196 E(BOND)=1379.658 E(ANGL)=1031.041 | | E(DIHE)=2291.330 E(IMPR)=204.916 E(VDW )=892.728 E(ELEC)=-19035.064 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=51.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9605.777 E(kin)=3549.630 temperature=250.018 | | Etotal =-13155.407 grad(E)=24.303 E(BOND)=1366.409 E(ANGL)=1016.049 | | E(DIHE)=2302.245 E(IMPR)=211.822 E(VDW )=879.582 E(ELEC)=-18986.515 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=47.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.421 E(kin)=17.723 temperature=1.248 | | Etotal =19.522 grad(E)=0.136 E(BOND)=24.186 E(ANGL)=13.562 | | E(DIHE)=7.108 E(IMPR)=5.740 E(VDW )=17.953 E(ELEC)=35.835 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=3.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9496.437 E(kin)=3571.017 temperature=251.525 | | Etotal =-13067.454 grad(E)=24.501 E(BOND)=1379.986 E(ANGL)=1036.802 | | E(DIHE)=2303.361 E(IMPR)=212.641 E(VDW )=883.805 E(ELEC)=-18935.716 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=44.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.648 E(kin)=33.975 temperature=2.393 | | Etotal =116.252 grad(E)=0.287 E(BOND)=25.851 E(ANGL)=30.024 | | E(DIHE)=7.151 E(IMPR)=9.424 E(VDW )=35.934 E(ELEC)=88.683 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=4.611 | | 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 608104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9699.962 E(kin)=3518.323 temperature=247.813 | | Etotal =-13218.285 grad(E)=24.273 E(BOND)=1364.135 E(ANGL)=1038.449 | | E(DIHE)=2296.048 E(IMPR)=201.544 E(VDW )=993.367 E(ELEC)=-19157.356 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=42.950 | | 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)=-9667.949 E(kin)=3559.659 temperature=250.725 | | Etotal =-13227.607 grad(E)=24.172 E(BOND)=1360.873 E(ANGL)=1006.497 | | E(DIHE)=2306.062 E(IMPR)=208.893 E(VDW )=945.757 E(ELEC)=-19107.149 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=44.687 | | 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)=27.520 E(kin)=20.516 temperature=1.445 | | Etotal =27.536 grad(E)=0.097 E(BOND)=14.764 E(ANGL)=17.179 | | E(DIHE)=10.115 E(IMPR)=8.692 E(VDW )=18.201 E(ELEC)=29.586 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=3.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9539.315 E(kin)=3568.177 temperature=251.325 | | Etotal =-13107.492 grad(E)=24.419 E(BOND)=1375.208 E(ANGL)=1029.226 | | E(DIHE)=2304.036 E(IMPR)=211.704 E(VDW )=899.293 E(ELEC)=-18978.574 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=44.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.853 E(kin)=31.546 temperature=2.222 | | Etotal =123.023 grad(E)=0.291 E(BOND)=24.984 E(ANGL)=30.365 | | E(DIHE)=8.081 E(IMPR)=9.388 E(VDW )=42.082 E(ELEC)=107.833 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.00045 0.01489 -0.00384 ang. mom. [amu A/ps] : -39089.95492 62170.77105 150627.91206 kin. ener. [Kcal/mol] : 0.06732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-9958.056 E(kin)=3183.821 temperature=224.252 | | Etotal =-13141.877 grad(E)=24.718 E(BOND)=1344.422 E(ANGL)=1074.088 | | E(DIHE)=2296.048 E(IMPR)=262.026 E(VDW )=993.367 E(ELEC)=-19157.356 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=42.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10384.066 E(kin)=3228.763 temperature=227.418 | | Etotal =-13612.828 grad(E)=23.519 E(BOND)=1302.234 E(ANGL)=947.589 | | E(DIHE)=2280.866 E(IMPR)=179.857 E(VDW )=945.313 E(ELEC)=-19326.057 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=50.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10207.849 E(kin)=3247.344 temperature=228.727 | | Etotal =-13455.193 grad(E)=23.943 E(BOND)=1317.866 E(ANGL)=963.744 | | E(DIHE)=2296.522 E(IMPR)=204.611 E(VDW )=964.140 E(ELEC)=-19252.457 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=43.836 | | 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)=140.763 E(kin)=30.600 temperature=2.155 | | Etotal =127.775 grad(E)=0.330 E(BOND)=24.056 E(ANGL)=32.009 | | E(DIHE)=6.753 E(IMPR)=12.383 E(VDW )=19.895 E(ELEC)=59.110 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=4.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10386.734 E(kin)=3221.000 temperature=226.871 | | Etotal =-13607.734 grad(E)=23.342 E(BOND)=1280.598 E(ANGL)=924.416 | | E(DIHE)=2304.452 E(IMPR)=200.447 E(VDW )=999.556 E(ELEC)=-19361.314 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=40.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10403.743 E(kin)=3193.853 temperature=224.959 | | Etotal =-13597.596 grad(E)=23.629 E(BOND)=1299.809 E(ANGL)=947.943 | | E(DIHE)=2290.255 E(IMPR)=198.561 E(VDW )=977.802 E(ELEC)=-19363.491 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=45.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.516 E(kin)=22.843 temperature=1.609 | | Etotal =27.046 grad(E)=0.235 E(BOND)=23.448 E(ANGL)=12.671 | | E(DIHE)=6.690 E(IMPR)=9.529 E(VDW )=32.601 E(ELEC)=34.543 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=7.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10305.796 E(kin)=3220.598 temperature=226.843 | | Etotal =-13526.394 grad(E)=23.786 E(BOND)=1308.837 E(ANGL)=955.843 | | E(DIHE)=2293.388 E(IMPR)=201.586 E(VDW )=970.971 E(ELEC)=-19307.974 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=44.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.075 E(kin)=38.005 temperature=2.677 | | Etotal =116.613 grad(E)=0.327 E(BOND)=25.412 E(ANGL)=25.593 | | E(DIHE)=7.416 E(IMPR)=11.455 E(VDW )=27.856 E(ELEC)=73.660 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10490.071 E(kin)=3225.750 temperature=227.206 | | Etotal =-13715.821 grad(E)=23.137 E(BOND)=1279.051 E(ANGL)=918.361 | | E(DIHE)=2303.241 E(IMPR)=202.013 E(VDW )=1046.655 E(ELEC)=-19511.421 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=41.086 | | 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)=-10449.849 E(kin)=3207.246 temperature=225.902 | | Etotal =-13657.095 grad(E)=23.559 E(BOND)=1300.000 E(ANGL)=936.174 | | E(DIHE)=2293.505 E(IMPR)=200.551 E(VDW )=1015.779 E(ELEC)=-19453.091 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.565 E(kin)=26.753 temperature=1.884 | | Etotal =36.304 grad(E)=0.234 E(BOND)=18.336 E(ANGL)=19.902 | | E(DIHE)=4.793 E(IMPR)=7.332 E(VDW )=22.534 E(ELEC)=53.121 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10353.813 E(kin)=3216.148 temperature=226.529 | | Etotal =-13569.961 grad(E)=23.710 E(BOND)=1305.892 E(ANGL)=949.287 | | E(DIHE)=2293.427 E(IMPR)=201.241 E(VDW )=985.907 E(ELEC)=-19356.347 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=44.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.334 E(kin)=35.230 temperature=2.481 | | Etotal =115.331 grad(E)=0.318 E(BOND)=23.663 E(ANGL)=25.586 | | E(DIHE)=6.658 E(IMPR)=10.278 E(VDW )=33.656 E(ELEC)=96.112 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10464.501 E(kin)=3168.075 temperature=223.143 | | Etotal =-13632.576 grad(E)=23.707 E(BOND)=1297.899 E(ANGL)=952.630 | | E(DIHE)=2295.073 E(IMPR)=200.495 E(VDW )=1054.227 E(ELEC)=-19480.998 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=41.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10494.597 E(kin)=3190.712 temperature=224.738 | | Etotal =-13685.309 grad(E)=23.480 E(BOND)=1293.685 E(ANGL)=936.018 | | E(DIHE)=2304.526 E(IMPR)=196.891 E(VDW )=1041.939 E(ELEC)=-19511.080 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=45.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.422 E(kin)=20.881 temperature=1.471 | | Etotal =24.680 grad(E)=0.238 E(BOND)=23.604 E(ANGL)=16.629 | | E(DIHE)=4.263 E(IMPR)=8.958 E(VDW )=12.190 E(ELEC)=25.056 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10389.009 E(kin)=3209.789 temperature=226.081 | | Etotal =-13598.798 grad(E)=23.653 E(BOND)=1302.840 E(ANGL)=945.970 | | E(DIHE)=2296.202 E(IMPR)=200.154 E(VDW )=999.915 E(ELEC)=-19395.030 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=45.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.408 E(kin)=34.076 temperature=2.400 | | Etotal =112.352 grad(E)=0.316 E(BOND)=24.232 E(ANGL)=24.354 | | E(DIHE)=7.803 E(IMPR)=10.141 E(VDW )=38.410 E(ELEC)=107.584 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=5.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.01328 0.00114 -0.00489 ang. mom. [amu A/ps] : 33940.86669 -54068.68208 177513.35623 kin. ener. [Kcal/mol] : 0.05740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-10772.970 E(kin)=2829.005 temperature=199.261 | | Etotal =-13601.976 grad(E)=23.840 E(BOND)=1279.044 E(ANGL)=986.668 | | E(DIHE)=2295.073 E(IMPR)=215.913 E(VDW )=1054.227 E(ELEC)=-19480.998 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=41.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11210.516 E(kin)=2840.224 temperature=200.051 | | Etotal =-14050.740 grad(E)=22.526 E(BOND)=1197.961 E(ANGL)=858.879 | | E(DIHE)=2295.588 E(IMPR)=175.089 E(VDW )=992.357 E(ELEC)=-19622.208 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=46.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11028.122 E(kin)=2892.777 temperature=203.753 | | Etotal =-13920.900 grad(E)=22.828 E(BOND)=1243.338 E(ANGL)=896.849 | | E(DIHE)=2294.336 E(IMPR)=181.272 E(VDW )=985.009 E(ELEC)=-19572.321 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=44.338 | | 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)=139.355 E(kin)=27.620 temperature=1.945 | | Etotal =124.870 grad(E)=0.310 E(BOND)=25.965 E(ANGL)=35.704 | | E(DIHE)=5.416 E(IMPR)=9.163 E(VDW )=33.417 E(ELEC)=44.592 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=3.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11232.420 E(kin)=2836.158 temperature=199.765 | | Etotal =-14068.578 grad(E)=22.195 E(BOND)=1224.775 E(ANGL)=843.339 | | E(DIHE)=2289.333 E(IMPR)=183.797 E(VDW )=1111.514 E(ELEC)=-19775.703 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=50.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11216.138 E(kin)=2841.632 temperature=200.150 | | Etotal =-14057.770 grad(E)=22.471 E(BOND)=1225.504 E(ANGL)=856.089 | | E(DIHE)=2288.576 E(IMPR)=178.361 E(VDW )=1076.975 E(ELEC)=-19736.983 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=47.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.820 E(kin)=18.388 temperature=1.295 | | Etotal =22.691 grad(E)=0.177 E(BOND)=22.569 E(ANGL)=14.613 | | E(DIHE)=6.447 E(IMPR)=8.063 E(VDW )=38.713 E(ELEC)=53.957 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=1.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11122.130 E(kin)=2867.205 temperature=201.952 | | Etotal =-13989.335 grad(E)=22.649 E(BOND)=1234.421 E(ANGL)=876.469 | | E(DIHE)=2291.456 E(IMPR)=179.816 E(VDW )=1030.992 E(ELEC)=-19654.652 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=46.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.591 E(kin)=34.705 temperature=2.444 | | Etotal =112.858 grad(E)=0.309 E(BOND)=25.909 E(ANGL)=34.052 | | E(DIHE)=6.614 E(IMPR)=8.752 E(VDW )=58.499 E(ELEC)=96.064 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=3.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11258.984 E(kin)=2871.340 temperature=202.243 | | Etotal =-14130.324 grad(E)=22.316 E(BOND)=1206.794 E(ANGL)=875.091 | | E(DIHE)=2284.213 E(IMPR)=150.092 E(VDW )=1106.690 E(ELEC)=-19813.106 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=55.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11251.569 E(kin)=2844.076 temperature=200.322 | | Etotal =-14095.645 grad(E)=22.378 E(BOND)=1226.543 E(ANGL)=857.302 | | E(DIHE)=2284.268 E(IMPR)=174.837 E(VDW )=1093.437 E(ELEC)=-19783.985 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=46.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.002 E(kin)=18.514 temperature=1.304 | | Etotal =19.238 grad(E)=0.128 E(BOND)=25.652 E(ANGL)=18.823 | | E(DIHE)=4.326 E(IMPR)=8.807 E(VDW )=14.093 E(ELEC)=21.612 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11165.276 E(kin)=2859.495 temperature=201.409 | | Etotal =-14024.771 grad(E)=22.559 E(BOND)=1231.795 E(ANGL)=870.080 | | E(DIHE)=2289.060 E(IMPR)=178.157 E(VDW )=1051.807 E(ELEC)=-19697.763 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=46.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.316 E(kin)=32.188 temperature=2.267 | | Etotal =105.481 grad(E)=0.292 E(BOND)=26.089 E(ANGL)=31.189 | | E(DIHE)=6.847 E(IMPR)=9.079 E(VDW )=56.693 E(ELEC)=100.125 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11322.343 E(kin)=2841.177 temperature=200.118 | | Etotal =-14163.520 grad(E)=22.131 E(BOND)=1222.813 E(ANGL)=872.306 | | E(DIHE)=2284.280 E(IMPR)=180.832 E(VDW )=1087.574 E(ELEC)=-19853.749 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=38.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11306.307 E(kin)=2846.406 temperature=200.487 | | Etotal =-14152.712 grad(E)=22.291 E(BOND)=1225.123 E(ANGL)=851.769 | | E(DIHE)=2291.494 E(IMPR)=171.653 E(VDW )=1106.128 E(ELEC)=-19848.499 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=43.714 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.334 E(kin)=12.790 temperature=0.901 | | Etotal =18.520 grad(E)=0.163 E(BOND)=18.625 E(ANGL)=14.805 | | E(DIHE)=4.457 E(IMPR)=7.569 E(VDW )=16.273 E(ELEC)=21.558 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=3.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11200.534 E(kin)=2856.223 temperature=201.178 | | Etotal =-14056.757 grad(E)=22.492 E(BOND)=1230.127 E(ANGL)=865.502 | | E(DIHE)=2289.669 E(IMPR)=176.531 E(VDW )=1065.387 E(ELEC)=-19735.447 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=45.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.411 E(kin)=29.156 temperature=2.054 | | Etotal =107.236 grad(E)=0.290 E(BOND)=24.608 E(ANGL)=29.107 | | E(DIHE)=6.422 E(IMPR)=9.169 E(VDW )=55.046 E(ELEC)=109.065 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.558 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.00120 0.03580 -0.01573 ang. mom. [amu A/ps] : 97383.22120 64198.00890 9512.38857 kin. ener. [Kcal/mol] : 0.43564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-11707.949 E(kin)=2431.844 temperature=171.287 | | Etotal =-14139.793 grad(E)=22.210 E(BOND)=1206.437 E(ANGL)=904.098 | | E(DIHE)=2284.280 E(IMPR)=189.142 E(VDW )=1087.574 E(ELEC)=-19853.749 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=38.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12064.978 E(kin)=2487.593 temperature=175.214 | | Etotal =-14552.571 grad(E)=20.981 E(BOND)=1131.767 E(ANGL)=788.974 | | E(DIHE)=2288.588 E(IMPR)=162.794 E(VDW )=1170.112 E(ELEC)=-20149.619 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=51.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11917.142 E(kin)=2528.722 temperature=178.111 | | Etotal =-14445.864 grad(E)=21.367 E(BOND)=1157.734 E(ANGL)=806.563 | | E(DIHE)=2292.726 E(IMPR)=168.798 E(VDW )=1107.434 E(ELEC)=-20028.731 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=44.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.713 E(kin)=29.744 temperature=2.095 | | Etotal =112.513 grad(E)=0.289 E(BOND)=22.683 E(ANGL)=30.793 | | E(DIHE)=5.699 E(IMPR)=11.916 E(VDW )=22.668 E(ELEC)=92.267 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12104.014 E(kin)=2480.232 temperature=174.695 | | Etotal =-14584.245 grad(E)=20.976 E(BOND)=1135.593 E(ANGL)=784.779 | | E(DIHE)=2303.632 E(IMPR)=153.303 E(VDW )=1273.759 E(ELEC)=-20284.941 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=44.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12097.239 E(kin)=2489.300 temperature=175.334 | | Etotal =-14586.539 grad(E)=20.983 E(BOND)=1145.370 E(ANGL)=775.892 | | E(DIHE)=2294.206 E(IMPR)=160.722 E(VDW )=1228.298 E(ELEC)=-20239.720 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=43.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.444 E(kin)=16.783 temperature=1.182 | | Etotal =18.955 grad(E)=0.122 E(BOND)=19.579 E(ANGL)=17.454 | | E(DIHE)=7.305 E(IMPR)=5.360 E(VDW )=31.980 E(ELEC)=39.946 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12007.191 E(kin)=2509.011 temperature=176.722 | | Etotal =-14516.202 grad(E)=21.175 E(BOND)=1151.552 E(ANGL)=791.227 | | E(DIHE)=2293.466 E(IMPR)=164.760 E(VDW )=1167.866 E(ELEC)=-20134.226 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=43.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.573 E(kin)=31.173 temperature=2.196 | | Etotal =107.035 grad(E)=0.293 E(BOND)=22.072 E(ANGL)=29.353 | | E(DIHE)=6.593 E(IMPR)=10.083 E(VDW )=66.485 E(ELEC)=127.215 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12105.198 E(kin)=2494.845 temperature=175.724 | | Etotal =-14600.043 grad(E)=20.997 E(BOND)=1096.466 E(ANGL)=783.814 | | E(DIHE)=2289.958 E(IMPR)=172.541 E(VDW )=1193.703 E(ELEC)=-20188.888 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=45.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12107.062 E(kin)=2485.131 temperature=175.040 | | Etotal =-14592.193 grad(E)=20.958 E(BOND)=1135.772 E(ANGL)=775.753 | | E(DIHE)=2291.586 E(IMPR)=163.988 E(VDW )=1229.299 E(ELEC)=-20238.580 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=44.215 | | 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)=9.353 E(kin)=14.931 temperature=1.052 | | Etotal =16.716 grad(E)=0.152 E(BOND)=18.196 E(ANGL)=11.173 | | E(DIHE)=4.379 E(IMPR)=7.507 E(VDW )=23.859 E(ELEC)=39.708 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=1.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12040.481 E(kin)=2501.051 temperature=176.162 | | Etotal =-14541.532 grad(E)=21.103 E(BOND)=1146.292 E(ANGL)=786.069 | | E(DIHE)=2292.839 E(IMPR)=164.503 E(VDW )=1188.344 E(ELEC)=-20169.010 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=43.986 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.693 E(kin)=29.135 temperature=2.052 | | Etotal =94.943 grad(E)=0.275 E(BOND)=22.147 E(ANGL)=25.869 | | E(DIHE)=6.013 E(IMPR)=9.311 E(VDW )=63.050 E(ELEC)=117.195 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=2.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12168.207 E(kin)=2457.473 temperature=173.092 | | Etotal =-14625.680 grad(E)=21.142 E(BOND)=1115.911 E(ANGL)=823.995 | | E(DIHE)=2297.115 E(IMPR)=158.439 E(VDW )=1170.064 E(ELEC)=-20240.421 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=44.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12139.500 E(kin)=2491.971 temperature=175.522 | | Etotal =-14631.471 grad(E)=20.876 E(BOND)=1135.298 E(ANGL)=769.691 | | E(DIHE)=2293.264 E(IMPR)=162.737 E(VDW )=1195.984 E(ELEC)=-20239.576 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=44.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.495 E(kin)=15.601 temperature=1.099 | | Etotal =24.250 grad(E)=0.247 E(BOND)=14.535 E(ANGL)=15.650 | | E(DIHE)=4.181 E(IMPR)=6.990 E(VDW )=17.446 E(ELEC)=18.892 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12065.236 E(kin)=2498.781 temperature=176.002 | | Etotal =-14564.017 grad(E)=21.046 E(BOND)=1143.544 E(ANGL)=781.975 | | E(DIHE)=2292.945 E(IMPR)=164.062 E(VDW )=1190.254 E(ELEC)=-20186.652 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=44.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.833 E(kin)=26.701 temperature=1.881 | | Etotal =91.784 grad(E)=0.285 E(BOND)=21.056 E(ANGL)=24.768 | | E(DIHE)=5.615 E(IMPR)=8.821 E(VDW )=55.394 E(ELEC)=106.413 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.00068 0.01752 0.00524 ang. mom. [amu A/ps] : 33034.32218 36799.19530 105953.52527 kin. ener. [Kcal/mol] : 0.09527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-12463.361 E(kin)=2135.605 temperature=150.421 | | Etotal =-14598.967 grad(E)=21.292 E(BOND)=1107.337 E(ANGL)=852.731 | | E(DIHE)=2297.115 E(IMPR)=164.990 E(VDW )=1170.064 E(ELEC)=-20240.421 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=44.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12887.981 E(kin)=2136.765 temperature=150.503 | | Etotal =-15024.746 grad(E)=19.850 E(BOND)=1056.696 E(ANGL)=723.826 | | E(DIHE)=2283.999 E(IMPR)=155.200 E(VDW )=1241.363 E(ELEC)=-20536.027 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=45.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12720.243 E(kin)=2181.291 temperature=153.639 | | Etotal =-14901.534 grad(E)=20.008 E(BOND)=1081.823 E(ANGL)=721.667 | | E(DIHE)=2291.288 E(IMPR)=154.019 E(VDW )=1199.240 E(ELEC)=-20399.078 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=44.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.726 E(kin)=27.671 temperature=1.949 | | Etotal =112.566 grad(E)=0.396 E(BOND)=19.767 E(ANGL)=33.012 | | E(DIHE)=5.792 E(IMPR)=6.427 E(VDW )=23.089 E(ELEC)=86.162 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12909.023 E(kin)=2143.205 temperature=150.957 | | Etotal =-15052.229 grad(E)=19.636 E(BOND)=1041.932 E(ANGL)=720.434 | | E(DIHE)=2286.409 E(IMPR)=157.752 E(VDW )=1351.214 E(ELEC)=-20660.117 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=46.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12921.698 E(kin)=2132.211 temperature=150.182 | | Etotal =-15053.909 grad(E)=19.565 E(BOND)=1070.324 E(ANGL)=698.467 | | E(DIHE)=2286.489 E(IMPR)=150.288 E(VDW )=1321.704 E(ELEC)=-20630.475 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=44.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.631 E(kin)=21.047 temperature=1.482 | | Etotal =23.192 grad(E)=0.292 E(BOND)=17.440 E(ANGL)=13.792 | | E(DIHE)=2.504 E(IMPR)=5.389 E(VDW )=31.635 E(ELEC)=33.256 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=1.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12820.970 E(kin)=2156.751 temperature=151.911 | | Etotal =-14977.722 grad(E)=19.787 E(BOND)=1076.074 E(ANGL)=710.067 | | E(DIHE)=2288.889 E(IMPR)=152.153 E(VDW )=1260.472 E(ELEC)=-20514.777 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=44.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.629 E(kin)=34.735 temperature=2.447 | | Etotal =111.396 grad(E)=0.413 E(BOND)=19.506 E(ANGL)=27.831 | | E(DIHE)=5.066 E(IMPR)=6.217 E(VDW )=67.203 E(ELEC)=132.858 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12946.730 E(kin)=2154.826 temperature=151.775 | | Etotal =-15101.556 grad(E)=19.131 E(BOND)=1025.778 E(ANGL)=712.037 | | E(DIHE)=2293.731 E(IMPR)=147.290 E(VDW )=1219.067 E(ELEC)=-20546.813 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=41.984 | | 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)=-12947.406 E(kin)=2134.042 temperature=150.311 | | Etotal =-15081.449 grad(E)=19.508 E(BOND)=1066.920 E(ANGL)=702.039 | | E(DIHE)=2287.469 E(IMPR)=149.849 E(VDW )=1300.622 E(ELEC)=-20634.469 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=40.687 | | 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)=16.279 E(kin)=17.507 temperature=1.233 | | Etotal =19.279 grad(E)=0.180 E(BOND)=20.427 E(ANGL)=19.984 | | E(DIHE)=3.365 E(IMPR)=3.818 E(VDW )=39.488 E(ELEC)=45.919 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=3.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12863.116 E(kin)=2149.182 temperature=151.378 | | Etotal =-15012.297 grad(E)=19.694 E(BOND)=1073.022 E(ANGL)=707.391 | | E(DIHE)=2288.416 E(IMPR)=151.385 E(VDW )=1273.856 E(ELEC)=-20554.674 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=43.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.829 E(kin)=31.955 temperature=2.251 | | Etotal =103.863 grad(E)=0.376 E(BOND)=20.282 E(ANGL)=25.765 | | E(DIHE)=4.619 E(IMPR)=5.640 E(VDW )=62.361 E(ELEC)=125.116 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=3.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12992.089 E(kin)=2135.228 temperature=150.395 | | Etotal =-15127.317 grad(E)=19.314 E(BOND)=1056.594 E(ANGL)=680.443 | | E(DIHE)=2290.830 E(IMPR)=148.494 E(VDW )=1275.748 E(ELEC)=-20623.503 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=40.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12975.644 E(kin)=2135.042 temperature=150.382 | | Etotal =-15110.685 grad(E)=19.466 E(BOND)=1061.127 E(ANGL)=691.741 | | E(DIHE)=2293.493 E(IMPR)=149.262 E(VDW )=1236.832 E(ELEC)=-20590.973 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=42.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.452 E(kin)=14.747 temperature=1.039 | | Etotal =17.534 grad(E)=0.223 E(BOND)=17.124 E(ANGL)=13.694 | | E(DIHE)=4.975 E(IMPR)=5.277 E(VDW )=11.772 E(ELEC)=22.617 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12891.248 E(kin)=2145.647 temperature=151.129 | | Etotal =-15036.894 grad(E)=19.637 E(BOND)=1070.049 E(ANGL)=703.479 | | E(DIHE)=2289.685 E(IMPR)=150.855 E(VDW )=1264.600 E(ELEC)=-20563.749 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=42.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.322 E(kin)=29.286 temperature=2.063 | | Etotal =99.913 grad(E)=0.358 E(BOND)=20.208 E(ANGL)=24.304 | | E(DIHE)=5.198 E(IMPR)=5.627 E(VDW )=56.642 E(ELEC)=110.070 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=3.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.02053 -0.00385 0.00415 ang. mom. [amu A/ps] : -5339.23456 14741.51139 -49681.83803 kin. ener. [Kcal/mol] : 0.12905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-13294.878 E(kin)=1802.164 temperature=126.935 | | Etotal =-15097.043 grad(E)=19.485 E(BOND)=1056.594 E(ANGL)=706.554 | | E(DIHE)=2290.830 E(IMPR)=152.658 E(VDW )=1275.748 E(ELEC)=-20623.503 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=40.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13658.265 E(kin)=1768.160 temperature=124.540 | | Etotal =-15426.426 grad(E)=17.964 E(BOND)=991.224 E(ANGL)=624.382 | | E(DIHE)=2284.549 E(IMPR)=142.311 E(VDW )=1274.904 E(ELEC)=-20784.311 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=36.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13537.870 E(kin)=1817.865 temperature=128.041 | | Etotal =-15355.735 grad(E)=18.242 E(BOND)=1004.769 E(ANGL)=635.699 | | E(DIHE)=2289.995 E(IMPR)=141.323 E(VDW )=1251.912 E(ELEC)=-20725.655 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=40.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.356 E(kin)=30.855 temperature=2.173 | | Etotal =87.625 grad(E)=0.332 E(BOND)=21.979 E(ANGL)=24.520 | | E(DIHE)=4.252 E(IMPR)=5.411 E(VDW )=19.913 E(ELEC)=62.852 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13715.612 E(kin)=1794.790 temperature=126.416 | | Etotal =-15510.402 grad(E)=17.567 E(BOND)=987.664 E(ANGL)=591.800 | | E(DIHE)=2278.823 E(IMPR)=133.171 E(VDW )=1400.493 E(ELEC)=-20953.241 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=46.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13690.924 E(kin)=1782.042 temperature=125.518 | | Etotal =-15472.966 grad(E)=17.863 E(BOND)=989.359 E(ANGL)=607.293 | | E(DIHE)=2281.577 E(IMPR)=134.327 E(VDW )=1340.572 E(ELEC)=-20871.215 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=39.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.625 E(kin)=14.011 temperature=0.987 | | Etotal =21.808 grad(E)=0.235 E(BOND)=14.531 E(ANGL)=13.726 | | E(DIHE)=2.983 E(IMPR)=5.674 E(VDW )=45.193 E(ELEC)=51.407 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.167 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13614.397 E(kin)=1799.953 temperature=126.780 | | Etotal =-15414.350 grad(E)=18.052 E(BOND)=997.064 E(ANGL)=621.496 | | E(DIHE)=2285.786 E(IMPR)=137.825 E(VDW )=1296.242 E(ELEC)=-20798.435 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=40.450 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.589 E(kin)=29.916 temperature=2.107 | | Etotal =86.676 grad(E)=0.344 E(BOND)=20.161 E(ANGL)=24.424 | | E(DIHE)=5.586 E(IMPR)=6.555 E(VDW )=56.432 E(ELEC)=92.701 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13714.591 E(kin)=1775.830 temperature=125.081 | | Etotal =-15490.420 grad(E)=18.083 E(BOND)=994.444 E(ANGL)=635.722 | | E(DIHE)=2288.511 E(IMPR)=147.272 E(VDW )=1331.647 E(ELEC)=-20930.278 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=37.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13717.817 E(kin)=1774.828 temperature=125.010 | | Etotal =-15492.646 grad(E)=17.809 E(BOND)=984.058 E(ANGL)=602.084 | | E(DIHE)=2284.862 E(IMPR)=137.804 E(VDW )=1361.044 E(ELEC)=-20908.175 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=40.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.507 E(kin)=11.893 temperature=0.838 | | Etotal =13.392 grad(E)=0.190 E(BOND)=18.768 E(ANGL)=14.353 | | E(DIHE)=2.667 E(IMPR)=5.615 E(VDW )=19.731 E(ELEC)=30.446 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13648.870 E(kin)=1791.578 temperature=126.190 | | Etotal =-15440.449 grad(E)=17.971 E(BOND)=992.728 E(ANGL)=615.026 | | E(DIHE)=2285.478 E(IMPR)=137.818 E(VDW )=1317.843 E(ELEC)=-20835.015 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=40.533 | | 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)=102.685 E(kin)=28.002 temperature=1.972 | | Etotal =80.190 grad(E)=0.323 E(BOND)=20.640 E(ANGL)=23.455 | | E(DIHE)=4.834 E(IMPR)=6.258 E(VDW )=56.445 E(ELEC)=93.350 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13737.378 E(kin)=1786.423 temperature=125.827 | | Etotal =-15523.801 grad(E)=17.800 E(BOND)=1005.848 E(ANGL)=615.294 | | E(DIHE)=2274.673 E(IMPR)=143.510 E(VDW )=1308.201 E(ELEC)=-20916.754 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=42.023 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13733.588 E(kin)=1777.583 temperature=125.204 | | Etotal =-15511.171 grad(E)=17.750 E(BOND)=980.012 E(ANGL)=599.540 | | E(DIHE)=2286.092 E(IMPR)=141.134 E(VDW )=1320.142 E(ELEC)=-20884.297 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=42.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.990 E(kin)=11.214 temperature=0.790 | | Etotal =10.766 grad(E)=0.151 E(BOND)=19.153 E(ANGL)=11.708 | | E(DIHE)=4.700 E(IMPR)=4.251 E(VDW )=12.985 E(ELEC)=23.803 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13670.050 E(kin)=1788.080 temperature=125.943 | | Etotal =-15458.129 grad(E)=17.916 E(BOND)=989.549 E(ANGL)=611.154 | | E(DIHE)=2285.632 E(IMPR)=138.647 E(VDW )=1318.418 E(ELEC)=-20847.336 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=40.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.229 E(kin)=25.617 temperature=1.804 | | Etotal =76.090 grad(E)=0.305 E(BOND)=21.012 E(ANGL)=22.177 | | E(DIHE)=4.808 E(IMPR)=5.996 E(VDW )=49.322 E(ELEC)=84.455 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.00428 0.01074 -0.01977 ang. mom. [amu A/ps] : -66784.90983 -75325.34519 -46577.19754 kin. ener. [Kcal/mol] : 0.14928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-14093.631 E(kin)=1409.535 temperature=99.281 | | Etotal =-15503.166 grad(E)=17.912 E(BOND)=1005.848 E(ANGL)=635.930 | | E(DIHE)=2274.673 E(IMPR)=143.510 E(VDW )=1308.201 E(ELEC)=-20916.754 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=42.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14447.044 E(kin)=1420.681 temperature=100.066 | | Etotal =-15867.725 grad(E)=16.123 E(BOND)=912.788 E(ANGL)=536.546 | | E(DIHE)=2287.747 E(IMPR)=129.969 E(VDW )=1399.423 E(ELEC)=-21173.624 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=35.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14316.529 E(kin)=1462.684 temperature=103.024 | | Etotal =-15779.213 grad(E)=16.429 E(BOND)=914.336 E(ANGL)=547.623 | | E(DIHE)=2281.128 E(IMPR)=130.086 E(VDW )=1321.770 E(ELEC)=-21019.229 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=40.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.426 E(kin)=28.656 temperature=2.018 | | Etotal =96.779 grad(E)=0.452 E(BOND)=23.281 E(ANGL)=23.314 | | E(DIHE)=3.176 E(IMPR)=7.748 E(VDW )=33.821 E(ELEC)=85.615 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14523.422 E(kin)=1437.007 temperature=101.216 | | Etotal =-15960.429 grad(E)=15.746 E(BOND)=915.623 E(ANGL)=517.772 | | E(DIHE)=2274.791 E(IMPR)=116.664 E(VDW )=1490.834 E(ELEC)=-21322.538 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14480.309 E(kin)=1429.272 temperature=100.671 | | Etotal =-15909.581 grad(E)=15.989 E(BOND)=903.745 E(ANGL)=525.105 | | E(DIHE)=2283.541 E(IMPR)=123.975 E(VDW )=1440.810 E(ELEC)=-21231.084 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=40.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.857 E(kin)=13.924 temperature=0.981 | | Etotal =27.336 grad(E)=0.280 E(BOND)=18.695 E(ANGL)=13.146 | | E(DIHE)=3.520 E(IMPR)=5.053 E(VDW )=31.506 E(ELEC)=55.216 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=2.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14398.419 E(kin)=1445.978 temperature=101.847 | | Etotal =-15844.397 grad(E)=16.209 E(BOND)=909.040 E(ANGL)=536.364 | | E(DIHE)=2282.334 E(IMPR)=127.031 E(VDW )=1381.290 E(ELEC)=-21125.156 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=40.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.569 E(kin)=28.046 temperature=1.975 | | Etotal =96.466 grad(E)=0.436 E(BOND)=21.767 E(ANGL)=22.022 | | E(DIHE)=3.563 E(IMPR)=7.219 E(VDW )=67.904 E(ELEC)=128.102 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14526.374 E(kin)=1413.539 temperature=99.563 | | Etotal =-15939.913 grad(E)=15.904 E(BOND)=920.340 E(ANGL)=537.425 | | E(DIHE)=2278.207 E(IMPR)=124.873 E(VDW )=1414.214 E(ELEC)=-21255.339 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=36.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14535.951 E(kin)=1419.647 temperature=99.993 | | Etotal =-15955.597 grad(E)=15.837 E(BOND)=897.117 E(ANGL)=527.309 | | E(DIHE)=2277.968 E(IMPR)=119.371 E(VDW )=1425.972 E(ELEC)=-21248.241 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=40.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.588 E(kin)=11.978 temperature=0.844 | | Etotal =12.915 grad(E)=0.183 E(BOND)=16.455 E(ANGL)=11.118 | | E(DIHE)=3.776 E(IMPR)=4.174 E(VDW )=35.337 E(ELEC)=41.532 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=2.332 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14444.263 E(kin)=1437.201 temperature=101.229 | | Etotal =-15881.464 grad(E)=16.085 E(BOND)=905.066 E(ANGL)=533.346 | | E(DIHE)=2280.879 E(IMPR)=124.478 E(VDW )=1396.184 E(ELEC)=-21166.185 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=40.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.533 E(kin)=26.950 temperature=1.898 | | Etotal =94.907 grad(E)=0.410 E(BOND)=20.922 E(ANGL)=19.563 | | E(DIHE)=4.177 E(IMPR)=7.321 E(VDW )=62.720 E(ELEC)=121.990 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14546.684 E(kin)=1413.615 temperature=99.568 | | Etotal =-15960.298 grad(E)=16.033 E(BOND)=917.074 E(ANGL)=545.367 | | E(DIHE)=2287.035 E(IMPR)=118.852 E(VDW )=1429.617 E(ELEC)=-21301.770 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=39.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14527.106 E(kin)=1422.635 temperature=100.203 | | Etotal =-15949.741 grad(E)=15.866 E(BOND)=899.631 E(ANGL)=523.135 | | E(DIHE)=2289.131 E(IMPR)=123.518 E(VDW )=1441.100 E(ELEC)=-21269.664 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=39.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.345 E(kin)=9.620 temperature=0.678 | | Etotal =15.558 grad(E)=0.160 E(BOND)=16.212 E(ANGL)=10.566 | | E(DIHE)=4.810 E(IMPR)=4.414 E(VDW )=13.412 E(ELEC)=19.227 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.268 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14464.974 E(kin)=1433.560 temperature=100.973 | | Etotal =-15898.533 grad(E)=16.030 E(BOND)=903.707 E(ANGL)=530.793 | | E(DIHE)=2282.942 E(IMPR)=124.238 E(VDW )=1407.413 E(ELEC)=-21192.054 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=40.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.603 E(kin)=24.650 temperature=1.736 | | Etotal =87.693 grad(E)=0.376 E(BOND)=19.988 E(ANGL)=18.289 | | E(DIHE)=5.625 E(IMPR)=6.726 E(VDW )=58.083 E(ELEC)=115.158 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.00203 -0.01895 0.00616 ang. mom. [amu A/ps] : 2039.48033 -28519.29877 42995.43858 kin. ener. [Kcal/mol] : 0.11411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-14912.250 E(kin)=1048.048 temperature=73.819 | | Etotal =-15960.298 grad(E)=16.033 E(BOND)=917.074 E(ANGL)=545.367 | | E(DIHE)=2287.035 E(IMPR)=118.852 E(VDW )=1429.617 E(ELEC)=-21301.770 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=39.212 | | 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 637735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15251.880 E(kin)=1072.840 temperature=75.565 | | Etotal =-16324.719 grad(E)=14.205 E(BOND)=827.697 E(ANGL)=463.321 | | E(DIHE)=2277.466 E(IMPR)=108.559 E(VDW )=1449.262 E(ELEC)=-21489.957 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=35.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15124.073 E(kin)=1106.483 temperature=77.935 | | Etotal =-16230.556 grad(E)=14.452 E(BOND)=825.657 E(ANGL)=470.839 | | E(DIHE)=2281.727 E(IMPR)=115.497 E(VDW )=1407.143 E(ELEC)=-21374.501 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=38.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.712 E(kin)=24.677 temperature=1.738 | | Etotal =88.112 grad(E)=0.438 E(BOND)=24.465 E(ANGL)=18.382 | | E(DIHE)=2.655 E(IMPR)=4.124 E(VDW )=22.839 E(ELEC)=71.550 | | E(HARM)=0.000 E(CDIH)=0.831 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 | ------------------------------------------------------------------------------- NBONDS: found 638060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15325.874 E(kin)=1085.471 temperature=76.455 | | Etotal =-16411.344 grad(E)=13.599 E(BOND)=815.067 E(ANGL)=431.289 | | E(DIHE)=2278.764 E(IMPR)=99.554 E(VDW )=1561.305 E(ELEC)=-21640.146 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=39.078 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15288.001 E(kin)=1073.749 temperature=75.630 | | Etotal =-16361.751 grad(E)=13.930 E(BOND)=817.440 E(ANGL)=448.661 | | E(DIHE)=2278.883 E(IMPR)=107.323 E(VDW )=1527.575 E(ELEC)=-21583.793 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=38.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.678 E(kin)=10.005 temperature=0.705 | | Etotal =26.365 grad(E)=0.149 E(BOND)=21.181 E(ANGL)=10.701 | | E(DIHE)=2.475 E(IMPR)=4.356 E(VDW )=42.674 E(ELEC)=61.703 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=2.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15206.037 E(kin)=1090.116 temperature=76.782 | | Etotal =-16296.153 grad(E)=14.191 E(BOND)=821.549 E(ANGL)=459.750 | | E(DIHE)=2280.305 E(IMPR)=111.410 E(VDW )=1467.359 E(ELEC)=-21479.147 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=38.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.717 E(kin)=24.948 temperature=1.757 | | Etotal =92.371 grad(E)=0.418 E(BOND)=23.248 E(ANGL)=18.686 | | E(DIHE)=2.934 E(IMPR)=5.890 E(VDW )=69.263 E(ELEC)=124.154 | | E(HARM)=0.000 E(CDIH)=0.841 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 | ------------------------------------------------------------------------------- NBONDS: found 638383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15318.518 E(kin)=1059.596 temperature=74.633 | | Etotal =-16378.114 grad(E)=13.791 E(BOND)=806.197 E(ANGL)=459.183 | | E(DIHE)=2276.864 E(IMPR)=100.402 E(VDW )=1516.614 E(ELEC)=-21576.094 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=35.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15326.357 E(kin)=1063.363 temperature=74.898 | | Etotal =-16389.720 grad(E)=13.788 E(BOND)=811.253 E(ANGL)=445.027 | | E(DIHE)=2278.120 E(IMPR)=105.156 E(VDW )=1537.649 E(ELEC)=-21610.154 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=39.595 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.255 E(kin)=10.198 temperature=0.718 | | Etotal =12.630 grad(E)=0.194 E(BOND)=17.114 E(ANGL)=9.202 | | E(DIHE)=2.464 E(IMPR)=3.675 E(VDW )=12.144 E(ELEC)=22.637 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=2.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15246.144 E(kin)=1081.198 temperature=76.154 | | Etotal =-16327.342 grad(E)=14.057 E(BOND)=818.117 E(ANGL)=454.842 | | E(DIHE)=2279.576 E(IMPR)=109.325 E(VDW )=1490.789 E(ELEC)=-21522.816 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=38.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.495 E(kin)=24.671 temperature=1.738 | | Etotal =87.675 grad(E)=0.406 E(BOND)=21.943 E(ANGL)=17.583 | | E(DIHE)=2.970 E(IMPR)=6.027 E(VDW )=65.919 E(ELEC)=119.419 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15307.086 E(kin)=1052.781 temperature=74.153 | | Etotal =-16359.867 grad(E)=14.078 E(BOND)=823.320 E(ANGL)=462.296 | | E(DIHE)=2287.043 E(IMPR)=108.088 E(VDW )=1451.097 E(ELEC)=-21534.597 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=40.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15309.789 E(kin)=1063.658 temperature=74.919 | | Etotal =-16373.447 grad(E)=13.836 E(BOND)=807.379 E(ANGL)=444.696 | | E(DIHE)=2281.547 E(IMPR)=108.812 E(VDW )=1457.162 E(ELEC)=-21515.341 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=38.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.429 E(kin)=7.854 temperature=0.553 | | Etotal =8.867 grad(E)=0.177 E(BOND)=17.007 E(ANGL)=7.193 | | E(DIHE)=3.362 E(IMPR)=4.626 E(VDW )=29.210 E(ELEC)=31.213 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15262.055 E(kin)=1076.813 temperature=75.845 | | Etotal =-16338.868 grad(E)=14.001 E(BOND)=815.432 E(ANGL)=452.306 | | E(DIHE)=2280.069 E(IMPR)=109.197 E(VDW )=1482.382 E(ELEC)=-21520.947 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=38.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.112 E(kin)=23.013 temperature=1.621 | | Etotal =78.635 grad(E)=0.375 E(BOND)=21.332 E(ANGL)=16.252 | | E(DIHE)=3.189 E(IMPR)=5.713 E(VDW )=60.698 E(ELEC)=104.641 | | E(HARM)=0.000 E(CDIH)=0.830 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : -0.00674 -0.00456 -0.00015 ang. mom. [amu A/ps] : 19755.03915 53854.79313 25289.84156 kin. ener. [Kcal/mol] : 0.01886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-15645.824 E(kin)=714.043 temperature=50.294 | | Etotal =-16359.867 grad(E)=14.078 E(BOND)=823.320 E(ANGL)=462.296 | | E(DIHE)=2287.043 E(IMPR)=108.088 E(VDW )=1451.097 E(ELEC)=-21534.597 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=40.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16031.051 E(kin)=720.950 temperature=50.780 | | Etotal =-16752.002 grad(E)=11.617 E(BOND)=728.834 E(ANGL)=391.783 | | E(DIHE)=2277.144 E(IMPR)=85.080 E(VDW )=1530.556 E(ELEC)=-21800.854 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=32.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15894.056 E(kin)=756.809 temperature=53.306 | | Etotal =-16650.865 grad(E)=12.021 E(BOND)=742.261 E(ANGL)=383.730 | | E(DIHE)=2281.899 E(IMPR)=96.068 E(VDW )=1458.724 E(ELEC)=-21653.912 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=36.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.949 E(kin)=28.987 temperature=2.042 | | Etotal =95.143 grad(E)=0.591 E(BOND)=16.974 E(ANGL)=18.692 | | E(DIHE)=3.207 E(IMPR)=5.304 E(VDW )=35.250 E(ELEC)=87.594 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16088.881 E(kin)=723.247 temperature=50.942 | | Etotal =-16812.127 grad(E)=11.137 E(BOND)=734.772 E(ANGL)=355.271 | | E(DIHE)=2272.624 E(IMPR)=91.859 E(VDW )=1612.188 E(ELEC)=-21919.009 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=37.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16062.697 E(kin)=716.713 temperature=50.482 | | Etotal =-16779.410 grad(E)=11.386 E(BOND)=729.710 E(ANGL)=368.264 | | E(DIHE)=2276.441 E(IMPR)=92.874 E(VDW )=1589.207 E(ELEC)=-21875.877 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=36.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.016 E(kin)=10.470 temperature=0.737 | | Etotal =18.261 grad(E)=0.303 E(BOND)=11.111 E(ANGL)=10.646 | | E(DIHE)=2.329 E(IMPR)=3.537 E(VDW )=27.599 E(ELEC)=39.604 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=2.675 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15978.376 E(kin)=736.761 temperature=51.894 | | Etotal =-16715.137 grad(E)=11.703 E(BOND)=735.986 E(ANGL)=375.997 | | E(DIHE)=2279.170 E(IMPR)=94.471 E(VDW )=1523.966 E(ELEC)=-21764.895 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=36.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.580 E(kin)=29.612 temperature=2.086 | | Etotal =93.935 grad(E)=0.567 E(BOND)=15.658 E(ANGL)=17.064 | | E(DIHE)=3.911 E(IMPR)=4.782 E(VDW )=72.516 E(ELEC)=130.145 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=2.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16081.980 E(kin)=713.597 temperature=50.262 | | Etotal =-16795.577 grad(E)=11.240 E(BOND)=730.686 E(ANGL)=374.645 | | E(DIHE)=2278.183 E(IMPR)=94.587 E(VDW )=1580.479 E(ELEC)=-21892.916 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=35.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16089.377 E(kin)=708.857 temperature=49.928 | | Etotal =-16798.234 grad(E)=11.293 E(BOND)=729.912 E(ANGL)=366.190 | | E(DIHE)=2279.460 E(IMPR)=92.755 E(VDW )=1592.076 E(ELEC)=-21898.834 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=36.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.193 E(kin)=7.072 temperature=0.498 | | Etotal =7.878 grad(E)=0.148 E(BOND)=10.721 E(ANGL)=7.154 | | E(DIHE)=2.721 E(IMPR)=2.498 E(VDW )=16.856 E(ELEC)=17.341 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16015.377 E(kin)=727.460 temperature=51.239 | | Etotal =-16742.836 grad(E)=11.566 E(BOND)=733.961 E(ANGL)=372.728 | | E(DIHE)=2279.267 E(IMPR)=93.899 E(VDW )=1546.669 E(ELEC)=-21809.541 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=36.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.071 E(kin)=27.826 temperature=1.960 | | Etotal =86.242 grad(E)=0.509 E(BOND)=14.490 E(ANGL)=15.249 | | E(DIHE)=3.562 E(IMPR)=4.240 E(VDW )=68.054 E(ELEC)=124.010 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16059.231 E(kin)=699.310 temperature=49.256 | | Etotal =-16758.541 grad(E)=11.519 E(BOND)=745.949 E(ANGL)=387.268 | | E(DIHE)=2272.637 E(IMPR)=91.651 E(VDW )=1599.691 E(ELEC)=-21895.168 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16071.445 E(kin)=706.930 temperature=49.793 | | Etotal =-16778.374 grad(E)=11.362 E(BOND)=729.983 E(ANGL)=372.310 | | E(DIHE)=2276.616 E(IMPR)=94.308 E(VDW )=1570.035 E(ELEC)=-21863.870 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=38.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.889 E(kin)=5.901 temperature=0.416 | | Etotal =8.398 grad(E)=0.097 E(BOND)=11.303 E(ANGL)=6.450 | | E(DIHE)=3.732 E(IMPR)=3.430 E(VDW )=15.586 E(ELEC)=17.080 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=2.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16029.394 E(kin)=722.327 temperature=50.877 | | Etotal =-16751.721 grad(E)=11.515 E(BOND)=732.966 E(ANGL)=372.624 | | E(DIHE)=2278.604 E(IMPR)=94.002 E(VDW )=1552.511 E(ELEC)=-21823.123 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=37.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.411 E(kin)=25.854 temperature=1.821 | | Etotal =76.372 grad(E)=0.452 E(BOND)=13.870 E(ANGL)=13.596 | | E(DIHE)=3.783 E(IMPR)=4.057 E(VDW )=60.304 E(ELEC)=110.274 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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 4763 SELRPN: 779 atoms have been selected out of 4763 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 4763 SELRPN: 779 atoms have been selected out of 4763 SELRPN: 779 atoms have been selected out of 4763 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 SELRPN: 4763 atoms have been selected out of 4763 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 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 SELRPN: 11 atoms have been selected out of 4763 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 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 SELRPN: 9 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 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 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 SELRPN: 6 atoms have been selected out of 4763 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 96 atoms have been selected out of 4763 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 SELRPN: 101 atoms have been selected out of 4763 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4763 atoms have been selected out of 4763 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= 14289 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 velocity [A/ps] : 0.00065 0.00324 -0.01081 ang. mom. [amu A/ps] : -6857.09251 -19578.44649 -3730.06293 kin. ener. [Kcal/mol] : 0.03636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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)=-16402.353 E(kin)=356.187 temperature=25.088 | | Etotal =-16758.541 grad(E)=11.519 E(BOND)=745.949 E(ANGL)=387.268 | | E(DIHE)=2272.637 E(IMPR)=91.651 E(VDW )=1599.691 E(ELEC)=-21895.168 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16789.561 E(kin)=367.432 temperature=25.880 | | Etotal =-17156.993 grad(E)=8.058 E(BOND)=650.587 E(ANGL)=294.915 | | E(DIHE)=2271.624 E(IMPR)=76.686 E(VDW )=1613.461 E(ELEC)=-22102.034 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=34.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16653.155 E(kin)=402.073 temperature=28.320 | | Etotal =-17055.228 grad(E)=8.648 E(BOND)=656.509 E(ANGL)=308.629 | | E(DIHE)=2274.074 E(IMPR)=80.742 E(VDW )=1577.285 E(ELEC)=-21992.347 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=36.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.498 E(kin)=27.938 temperature=1.968 | | Etotal =94.581 grad(E)=0.726 E(BOND)=18.606 E(ANGL)=19.427 | | E(DIHE)=1.140 E(IMPR)=4.286 E(VDW )=18.755 E(ELEC)=66.491 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=1.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16840.846 E(kin)=361.133 temperature=25.436 | | Etotal =-17201.979 grad(E)=7.529 E(BOND)=648.869 E(ANGL)=278.351 | | E(DIHE)=2264.152 E(IMPR)=75.651 E(VDW )=1651.406 E(ELEC)=-22160.851 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=37.711 | | 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)=-16820.777 E(kin)=360.877 temperature=25.418 | | Etotal =-17181.654 grad(E)=7.793 E(BOND)=642.643 E(ANGL)=286.978 | | E(DIHE)=2268.348 E(IMPR)=76.634 E(VDW )=1640.565 E(ELEC)=-22136.385 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=36.305 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.915 E(kin)=7.143 temperature=0.503 | | Etotal =12.910 grad(E)=0.264 E(BOND)=10.171 E(ANGL)=6.199 | | E(DIHE)=1.675 E(IMPR)=1.404 E(VDW )=12.611 E(ELEC)=22.262 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16736.966 E(kin)=381.475 temperature=26.869 | | Etotal =-17118.441 grad(E)=8.221 E(BOND)=649.576 E(ANGL)=297.804 | | E(DIHE)=2271.211 E(IMPR)=78.688 E(VDW )=1608.925 E(ELEC)=-22064.366 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=36.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.366 E(kin)=28.984 temperature=2.041 | | Etotal =92.477 grad(E)=0.694 E(BOND)=16.519 E(ANGL)=18.031 | | E(DIHE)=3.202 E(IMPR)=3.793 E(VDW )=35.447 E(ELEC)=87.436 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=1.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16828.741 E(kin)=360.978 temperature=25.426 | | Etotal =-17189.719 grad(E)=7.640 E(BOND)=641.636 E(ANGL)=285.289 | | E(DIHE)=2272.493 E(IMPR)=73.222 E(VDW )=1587.953 E(ELEC)=-22085.992 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=33.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16837.436 E(kin)=353.483 temperature=24.898 | | Etotal =-17190.919 grad(E)=7.710 E(BOND)=638.133 E(ANGL)=286.291 | | E(DIHE)=2268.840 E(IMPR)=74.822 E(VDW )=1628.042 E(ELEC)=-22127.227 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=37.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.199 E(kin)=4.986 temperature=0.351 | | Etotal =7.488 grad(E)=0.158 E(BOND)=8.198 E(ANGL)=3.833 | | E(DIHE)=1.635 E(IMPR)=2.059 E(VDW )=19.845 E(ELEC)=25.992 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.951 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16770.456 E(kin)=372.145 temperature=26.212 | | Etotal =-17142.600 grad(E)=8.050 E(BOND)=645.762 E(ANGL)=293.966 | | E(DIHE)=2270.421 E(IMPR)=77.399 E(VDW )=1615.298 E(ELEC)=-22085.320 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.669 E(kin)=27.248 temperature=1.919 | | Etotal =82.990 grad(E)=0.622 E(BOND)=15.278 E(ANGL)=15.846 | | E(DIHE)=2.996 E(IMPR)=3.785 E(VDW )=32.406 E(ELEC)=78.740 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16804.700 E(kin)=344.970 temperature=24.298 | | Etotal =-17149.670 grad(E)=8.086 E(BOND)=648.157 E(ANGL)=297.862 | | E(DIHE)=2273.673 E(IMPR)=76.459 E(VDW )=1548.020 E(ELEC)=-22034.305 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=37.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16823.289 E(kin)=351.796 temperature=24.779 | | Etotal =-17175.085 grad(E)=7.784 E(BOND)=633.870 E(ANGL)=286.803 | | E(DIHE)=2272.618 E(IMPR)=75.094 E(VDW )=1548.934 E(ELEC)=-22031.152 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=35.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.600 E(kin)=4.559 temperature=0.321 | | Etotal =10.831 grad(E)=0.130 E(BOND)=8.438 E(ANGL)=4.662 | | E(DIHE)=1.443 E(IMPR)=1.607 E(VDW )=15.690 E(ELEC)=19.394 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16783.664 E(kin)=367.057 temperature=25.854 | | Etotal =-17150.722 grad(E)=7.984 E(BOND)=642.789 E(ANGL)=292.175 | | E(DIHE)=2270.970 E(IMPR)=76.823 E(VDW )=1598.707 E(ELEC)=-22071.778 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=36.515 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.085 E(kin)=25.292 temperature=1.781 | | Etotal =73.435 grad(E)=0.555 E(BOND)=14.812 E(ANGL)=14.261 | | E(DIHE)=2.856 E(IMPR)=3.520 E(VDW )=40.926 E(ELEC)=72.761 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.595 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.65691 -13.98329 -5.36835 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= 14289 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.670 grad(E)=8.086 E(BOND)=648.157 E(ANGL)=297.862 | | E(DIHE)=2273.673 E(IMPR)=76.459 E(VDW )=1548.020 E(ELEC)=-22034.305 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=37.292 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17157.611 grad(E)=7.797 E(BOND)=644.311 E(ANGL)=294.167 | | E(DIHE)=2273.620 E(IMPR)=76.004 E(VDW )=1547.885 E(ELEC)=-22034.052 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=37.289 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17216.013 grad(E)=5.379 E(BOND)=614.905 E(ANGL)=267.626 | | E(DIHE)=2273.190 E(IMPR)=72.884 E(VDW )=1546.769 E(ELEC)=-22031.777 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=37.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.255 grad(E)=4.012 E(BOND)=584.343 E(ANGL)=250.699 | | E(DIHE)=2272.595 E(IMPR)=71.864 E(VDW )=1545.105 E(ELEC)=-22027.264 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=37.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.207 grad(E)=5.711 E(BOND)=564.021 E(ANGL)=243.052 | | E(DIHE)=2272.153 E(IMPR)=78.789 E(VDW )=1543.037 E(ELEC)=-22025.561 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=36.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.195 grad(E)=4.682 E(BOND)=566.479 E(ANGL)=244.086 | | E(DIHE)=2272.219 E(IMPR)=74.193 E(VDW )=1543.370 E(ELEC)=-22025.853 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=37.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17311.756 grad(E)=2.285 E(BOND)=555.894 E(ANGL)=237.095 | | E(DIHE)=2271.849 E(IMPR)=67.484 E(VDW )=1541.131 E(ELEC)=-22025.305 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=36.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17312.428 grad(E)=2.565 E(BOND)=555.700 E(ANGL)=236.546 | | E(DIHE)=2271.794 E(IMPR)=67.915 E(VDW )=1540.753 E(ELEC)=-22025.204 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=36.591 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17322.217 grad(E)=2.294 E(BOND)=552.344 E(ANGL)=233.970 | | E(DIHE)=2271.668 E(IMPR)=67.091 E(VDW )=1539.217 E(ELEC)=-22026.029 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=36.300 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17322.614 grad(E)=2.787 E(BOND)=551.828 E(ANGL)=233.543 | | E(DIHE)=2271.652 E(IMPR)=68.347 E(VDW )=1538.852 E(ELEC)=-22026.232 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=36.231 | | E(COUP)=0.000 E(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 =-17335.254 grad(E)=2.311 E(BOND)=548.280 E(ANGL)=231.230 | | E(DIHE)=2271.699 E(IMPR)=66.920 E(VDW )=1536.213 E(ELEC)=-22028.288 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=35.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17336.032 grad(E)=2.913 E(BOND)=548.019 E(ANGL)=231.009 | | E(DIHE)=2271.730 E(IMPR)=68.236 E(VDW )=1535.420 E(ELEC)=-22028.938 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=35.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.787 grad(E)=2.438 E(BOND)=546.362 E(ANGL)=229.078 | | E(DIHE)=2272.035 E(IMPR)=66.403 E(VDW )=1531.579 E(ELEC)=-22033.206 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=35.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17349.795 grad(E)=2.499 E(BOND)=546.397 E(ANGL)=229.078 | | E(DIHE)=2272.046 E(IMPR)=66.561 E(VDW )=1531.487 E(ELEC)=-22033.315 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=35.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.351 grad(E)=2.481 E(BOND)=545.988 E(ANGL)=226.840 | | E(DIHE)=2271.958 E(IMPR)=66.505 E(VDW )=1528.496 E(ELEC)=-22038.054 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=34.925 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.370 grad(E)=2.588 E(BOND)=546.080 E(ANGL)=226.807 | | E(DIHE)=2271.956 E(IMPR)=66.758 E(VDW )=1528.374 E(ELEC)=-22038.261 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=34.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.282 grad(E)=1.993 E(BOND)=548.019 E(ANGL)=224.027 | | E(DIHE)=2271.099 E(IMPR)=64.895 E(VDW )=1525.687 E(ELEC)=-22044.842 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=34.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.946 grad(E)=2.450 E(BOND)=549.359 E(ANGL)=223.732 | | E(DIHE)=2270.884 E(IMPR)=65.936 E(VDW )=1525.015 E(ELEC)=-22046.699 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=34.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17389.364 grad(E)=1.779 E(BOND)=551.076 E(ANGL)=221.516 | | E(DIHE)=2270.976 E(IMPR)=64.919 E(VDW )=1522.492 E(ELEC)=-22057.677 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=34.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17390.544 grad(E)=2.254 E(BOND)=553.351 E(ANGL)=221.896 | | E(DIHE)=2271.050 E(IMPR)=65.821 E(VDW )=1521.764 E(ELEC)=-22061.646 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17399.792 grad(E)=3.341 E(BOND)=556.670 E(ANGL)=221.102 | | E(DIHE)=2271.105 E(IMPR)=68.490 E(VDW )=1519.597 E(ELEC)=-22073.667 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=34.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17401.018 grad(E)=2.423 E(BOND)=554.768 E(ANGL)=220.845 | | E(DIHE)=2271.069 E(IMPR)=65.915 E(VDW )=1520.037 E(ELEC)=-22070.612 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=34.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.656 grad(E)=3.347 E(BOND)=558.307 E(ANGL)=220.928 | | E(DIHE)=2270.746 E(IMPR)=67.948 E(VDW )=1518.834 E(ELEC)=-22078.246 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=33.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17407.355 grad(E)=1.784 E(BOND)=555.998 E(ANGL)=220.366 | | E(DIHE)=2270.860 E(IMPR)=64.585 E(VDW )=1519.220 E(ELEC)=-22075.238 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=34.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.153 grad(E)=1.307 E(BOND)=555.316 E(ANGL)=219.683 | | E(DIHE)=2270.881 E(IMPR)=63.748 E(VDW )=1518.899 E(ELEC)=-22077.361 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=33.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.071 grad(E)=1.825 E(BOND)=555.369 E(ANGL)=219.541 | | E(DIHE)=2270.915 E(IMPR)=64.571 E(VDW )=1518.735 E(ELEC)=-22078.777 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=33.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.411 grad(E)=1.969 E(BOND)=553.551 E(ANGL)=219.121 | | E(DIHE)=2270.900 E(IMPR)=64.539 E(VDW )=1518.545 E(ELEC)=-22082.407 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=33.775 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.487 grad(E)=2.199 E(BOND)=553.482 E(ANGL)=219.168 | | E(DIHE)=2270.901 E(IMPR)=64.954 E(VDW )=1518.540 E(ELEC)=-22082.851 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=33.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.662 grad(E)=1.737 E(BOND)=551.936 E(ANGL)=219.675 | | E(DIHE)=2270.786 E(IMPR)=64.104 E(VDW )=1518.621 E(ELEC)=-22088.059 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=33.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.764 grad(E)=1.947 E(BOND)=551.909 E(ANGL)=219.867 | | E(DIHE)=2270.777 E(IMPR)=64.505 E(VDW )=1518.660 E(ELEC)=-22088.755 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=33.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.547 grad(E)=1.904 E(BOND)=550.284 E(ANGL)=219.794 | | E(DIHE)=2270.593 E(IMPR)=64.951 E(VDW )=1518.942 E(ELEC)=-22093.473 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=33.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.548 grad(E)=1.927 E(BOND)=550.280 E(ANGL)=219.802 | | E(DIHE)=2270.591 E(IMPR)=64.998 E(VDW )=1518.947 E(ELEC)=-22093.530 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=33.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.372 grad(E)=1.540 E(BOND)=549.751 E(ANGL)=219.942 | | E(DIHE)=2270.204 E(IMPR)=64.099 E(VDW )=1519.529 E(ELEC)=-22097.281 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=33.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17437.479 grad(E)=1.319 E(BOND)=549.629 E(ANGL)=219.816 | | E(DIHE)=2270.248 E(IMPR)=63.816 E(VDW )=1519.436 E(ELEC)=-22096.801 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=33.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.150 grad(E)=0.972 E(BOND)=548.356 E(ANGL)=219.033 | | E(DIHE)=2270.192 E(IMPR)=63.373 E(VDW )=1519.678 E(ELEC)=-22097.978 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=33.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-17443.086 grad(E)=1.420 E(BOND)=547.765 E(ANGL)=218.708 | | E(DIHE)=2270.138 E(IMPR)=63.791 E(VDW )=1520.126 E(ELEC)=-22099.642 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=33.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-17449.178 grad(E)=1.623 E(BOND)=547.462 E(ANGL)=218.364 | | E(DIHE)=2269.896 E(IMPR)=63.611 E(VDW )=1521.401 E(ELEC)=-22106.403 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=34.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.223 grad(E)=1.771 E(BOND)=547.586 E(ANGL)=218.441 | | E(DIHE)=2269.878 E(IMPR)=63.830 E(VDW )=1521.541 E(ELEC)=-22107.038 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=34.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17451.716 grad(E)=2.755 E(BOND)=549.664 E(ANGL)=219.143 | | E(DIHE)=2269.680 E(IMPR)=65.624 E(VDW )=1523.562 E(ELEC)=-22116.590 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17453.074 grad(E)=1.598 E(BOND)=548.548 E(ANGL)=218.616 | | E(DIHE)=2269.744 E(IMPR)=63.368 E(VDW )=1522.752 E(ELEC)=-22113.041 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.252 grad(E)=1.198 E(BOND)=549.212 E(ANGL)=218.060 | | E(DIHE)=2269.947 E(IMPR)=62.995 E(VDW )=1523.807 E(ELEC)=-22118.349 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=34.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17457.763 grad(E)=1.606 E(BOND)=549.931 E(ANGL)=218.044 | | E(DIHE)=2270.056 E(IMPR)=63.631 E(VDW )=1524.378 E(ELEC)=-22120.956 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=34.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.709 grad(E)=2.133 E(BOND)=551.722 E(ANGL)=217.259 | | E(DIHE)=2270.526 E(IMPR)=64.672 E(VDW )=1526.217 E(ELEC)=-22128.319 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=34.702 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17461.181 grad(E)=1.494 E(BOND)=551.000 E(ANGL)=217.330 | | E(DIHE)=2270.394 E(IMPR)=63.549 E(VDW )=1525.687 E(ELEC)=-22126.331 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=34.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.967 grad(E)=1.110 E(BOND)=551.366 E(ANGL)=216.301 | | E(DIHE)=2270.263 E(IMPR)=63.000 E(VDW )=1526.974 E(ELEC)=-22130.103 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=34.778 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17465.285 grad(E)=1.425 E(BOND)=551.793 E(ANGL)=216.088 | | E(DIHE)=2270.220 E(IMPR)=63.401 E(VDW )=1527.507 E(ELEC)=-22131.549 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=34.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17468.246 grad(E)=1.760 E(BOND)=552.807 E(ANGL)=215.665 | | E(DIHE)=2269.833 E(IMPR)=63.618 E(VDW )=1529.544 E(ELEC)=-22137.152 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=35.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17468.379 grad(E)=1.438 E(BOND)=552.501 E(ANGL)=215.659 | | E(DIHE)=2269.896 E(IMPR)=63.178 E(VDW )=1529.179 E(ELEC)=-22136.194 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=34.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.329 grad(E)=1.252 E(BOND)=553.456 E(ANGL)=215.748 | | E(DIHE)=2269.659 E(IMPR)=62.957 E(VDW )=1531.200 E(ELEC)=-22141.923 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=35.135 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17471.335 grad(E)=1.195 E(BOND)=553.385 E(ANGL)=215.725 | | E(DIHE)=2269.669 E(IMPR)=62.884 E(VDW )=1531.107 E(ELEC)=-22141.669 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=35.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.310 grad(E)=0.844 E(BOND)=553.204 E(ANGL)=215.665 | | E(DIHE)=2269.406 E(IMPR)=62.488 E(VDW )=1532.681 E(ELEC)=-22145.337 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=35.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-17475.099 grad(E)=1.185 E(BOND)=553.563 E(ANGL)=215.980 | | E(DIHE)=2269.207 E(IMPR)=62.891 E(VDW )=1534.070 E(ELEC)=-22148.422 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=35.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-17478.772 grad(E)=1.256 E(BOND)=552.018 E(ANGL)=214.876 | | E(DIHE)=2268.839 E(IMPR)=63.238 E(VDW )=1537.391 E(ELEC)=-22152.753 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=35.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17478.772 grad(E)=1.245 E(BOND)=552.022 E(ANGL)=214.880 | | E(DIHE)=2268.842 E(IMPR)=63.221 E(VDW )=1537.362 E(ELEC)=-22152.716 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=35.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17479.940 grad(E)=2.111 E(BOND)=550.379 E(ANGL)=214.107 | | E(DIHE)=2268.458 E(IMPR)=64.212 E(VDW )=1541.088 E(ELEC)=-22155.755 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=34.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17480.956 grad(E)=1.149 E(BOND)=550.758 E(ANGL)=214.235 | | E(DIHE)=2268.606 E(IMPR)=62.845 E(VDW )=1539.545 E(ELEC)=-22154.527 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=35.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.912 grad(E)=1.027 E(BOND)=549.960 E(ANGL)=214.092 | | E(DIHE)=2268.575 E(IMPR)=62.393 E(VDW )=1541.464 E(ELEC)=-22156.902 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=34.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17482.917 grad(E)=1.078 E(BOND)=549.940 E(ANGL)=214.099 | | E(DIHE)=2268.574 E(IMPR)=62.426 E(VDW )=1541.565 E(ELEC)=-22157.025 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=34.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.493 grad(E)=1.156 E(BOND)=550.021 E(ANGL)=214.297 | | E(DIHE)=2268.686 E(IMPR)=62.353 E(VDW )=1543.323 E(ELEC)=-22160.567 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=34.867 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17484.504 grad(E)=1.062 E(BOND)=549.990 E(ANGL)=214.266 | | E(DIHE)=2268.677 E(IMPR)=62.267 E(VDW )=1543.183 E(ELEC)=-22160.289 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=34.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17486.503 grad(E)=0.793 E(BOND)=550.589 E(ANGL)=214.392 | | E(DIHE)=2268.776 E(IMPR)=61.924 E(VDW )=1544.749 E(ELEC)=-22164.235 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=34.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17486.693 grad(E)=1.033 E(BOND)=551.001 E(ANGL)=214.552 | | E(DIHE)=2268.825 E(IMPR)=62.126 E(VDW )=1545.418 E(ELEC)=-22165.879 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=34.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17489.191 grad(E)=0.867 E(BOND)=551.731 E(ANGL)=213.937 | | E(DIHE)=2268.702 E(IMPR)=62.052 E(VDW )=1547.548 E(ELEC)=-22170.340 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=34.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17489.305 grad(E)=1.062 E(BOND)=552.072 E(ANGL)=213.875 | | E(DIHE)=2268.676 E(IMPR)=62.298 E(VDW )=1548.127 E(ELEC)=-22171.513 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=34.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17490.482 grad(E)=1.832 E(BOND)=552.544 E(ANGL)=212.978 | | E(DIHE)=2268.338 E(IMPR)=63.445 E(VDW )=1551.102 E(ELEC)=-22175.901 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17490.990 grad(E)=1.121 E(BOND)=552.206 E(ANGL)=213.179 | | E(DIHE)=2268.452 E(IMPR)=62.434 E(VDW )=1550.026 E(ELEC)=-22174.348 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=34.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17492.811 grad(E)=0.792 E(BOND)=552.423 E(ANGL)=212.836 | | E(DIHE)=2268.387 E(IMPR)=61.916 E(VDW )=1551.990 E(ELEC)=-22177.283 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=34.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17492.823 grad(E)=0.855 E(BOND)=552.479 E(ANGL)=212.829 | | E(DIHE)=2268.383 E(IMPR)=61.951 E(VDW )=1552.165 E(ELEC)=-22177.538 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=34.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17494.458 grad(E)=0.627 E(BOND)=552.888 E(ANGL)=213.015 | | E(DIHE)=2268.422 E(IMPR)=61.618 E(VDW )=1553.420 E(ELEC)=-22180.605 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=34.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-17495.107 grad(E)=0.920 E(BOND)=553.790 E(ANGL)=213.522 | | E(DIHE)=2268.477 E(IMPR)=61.649 E(VDW )=1554.895 E(ELEC)=-22184.098 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=34.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-17495.937 grad(E)=1.823 E(BOND)=555.036 E(ANGL)=214.258 | | E(DIHE)=2268.785 E(IMPR)=62.775 E(VDW )=1557.770 E(ELEC)=-22191.034 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=34.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17496.503 grad(E)=1.055 E(BOND)=554.392 E(ANGL)=213.870 | | E(DIHE)=2268.662 E(IMPR)=61.741 E(VDW )=1556.632 E(ELEC)=-22188.339 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=34.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.119 grad(E)=0.784 E(BOND)=554.557 E(ANGL)=213.870 | | E(DIHE)=2268.629 E(IMPR)=61.537 E(VDW )=1558.460 E(ELEC)=-22191.638 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=33.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.161 grad(E)=0.909 E(BOND)=554.661 E(ANGL)=213.917 | | E(DIHE)=2268.625 E(IMPR)=61.629 E(VDW )=1558.811 E(ELEC)=-22192.257 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=33.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17499.316 grad(E)=1.027 E(BOND)=554.007 E(ANGL)=213.483 | | E(DIHE)=2268.424 E(IMPR)=61.887 E(VDW )=1560.546 E(ELEC)=-22194.098 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=33.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17499.321 grad(E)=0.963 E(BOND)=554.036 E(ANGL)=213.501 | | E(DIHE)=2268.436 E(IMPR)=61.817 E(VDW )=1560.439 E(ELEC)=-22193.987 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=33.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.894 grad(E)=0.594 E(BOND)=553.099 E(ANGL)=212.945 | | E(DIHE)=2268.372 E(IMPR)=61.671 E(VDW )=1562.118 E(ELEC)=-22195.560 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=33.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17501.122 grad(E)=0.753 E(BOND)=552.792 E(ANGL)=212.775 | | E(DIHE)=2268.341 E(IMPR)=61.846 E(VDW )=1563.067 E(ELEC)=-22196.425 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=33.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17502.508 grad(E)=0.666 E(BOND)=552.638 E(ANGL)=212.765 | | E(DIHE)=2268.354 E(IMPR)=61.802 E(VDW )=1564.758 E(ELEC)=-22199.408 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=34.068 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17502.607 grad(E)=0.859 E(BOND)=552.708 E(ANGL)=212.842 | | E(DIHE)=2268.364 E(IMPR)=61.944 E(VDW )=1565.357 E(ELEC)=-22200.444 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=34.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17503.168 grad(E)=1.430 E(BOND)=552.966 E(ANGL)=213.256 | | E(DIHE)=2268.393 E(IMPR)=62.399 E(VDW )=1567.817 E(ELEC)=-22204.784 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17503.522 grad(E)=0.818 E(BOND)=552.778 E(ANGL)=213.037 | | E(DIHE)=2268.379 E(IMPR)=61.821 E(VDW )=1566.863 E(ELEC)=-22203.121 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=34.205 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.690 grad(E)=0.563 E(BOND)=552.489 E(ANGL)=213.087 | | E(DIHE)=2268.351 E(IMPR)=61.460 E(VDW )=1568.307 E(ELEC)=-22205.182 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.924 grad(E)=0.765 E(BOND)=552.451 E(ANGL)=213.229 | | E(DIHE)=2268.339 E(IMPR)=61.481 E(VDW )=1569.321 E(ELEC)=-22206.604 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=34.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17506.339 grad(E)=0.718 E(BOND)=552.085 E(ANGL)=212.664 | | E(DIHE)=2268.310 E(IMPR)=61.215 E(VDW )=1571.628 E(ELEC)=-22209.276 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=34.591 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17506.372 grad(E)=0.836 E(BOND)=552.078 E(ANGL)=212.603 | | E(DIHE)=2268.307 E(IMPR)=61.276 E(VDW )=1572.049 E(ELEC)=-22209.754 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=34.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17507.446 grad(E)=1.083 E(BOND)=552.650 E(ANGL)=211.892 | | E(DIHE)=2268.331 E(IMPR)=61.662 E(VDW )=1574.886 E(ELEC)=-22214.169 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=34.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17507.523 grad(E)=0.843 E(BOND)=552.473 E(ANGL)=211.999 | | E(DIHE)=2268.324 E(IMPR)=61.396 E(VDW )=1574.297 E(ELEC)=-22213.264 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=34.759 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17508.715 grad(E)=0.780 E(BOND)=553.516 E(ANGL)=211.825 | | E(DIHE)=2268.273 E(IMPR)=61.373 E(VDW )=1576.680 E(ELEC)=-22217.783 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=34.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17508.716 grad(E)=0.808 E(BOND)=553.564 E(ANGL)=211.826 | | E(DIHE)=2268.271 E(IMPR)=61.395 E(VDW )=1576.769 E(ELEC)=-22217.949 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=34.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17509.501 grad(E)=1.082 E(BOND)=554.465 E(ANGL)=212.027 | | E(DIHE)=2268.089 E(IMPR)=61.672 E(VDW )=1579.125 E(ELEC)=-22222.337 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=35.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17509.569 grad(E)=0.825 E(BOND)=554.228 E(ANGL)=211.956 | | E(DIHE)=2268.127 E(IMPR)=61.444 E(VDW )=1578.602 E(ELEC)=-22221.372 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=34.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.654 grad(E)=0.532 E(BOND)=554.661 E(ANGL)=212.125 | | E(DIHE)=2267.976 E(IMPR)=61.272 E(VDW )=1580.456 E(ELEC)=-22224.605 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=35.065 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17510.741 grad(E)=0.662 E(BOND)=554.920 E(ANGL)=212.243 | | E(DIHE)=2267.924 E(IMPR)=61.355 E(VDW )=1581.157 E(ELEC)=-22225.810 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=35.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.817 grad(E)=0.495 E(BOND)=554.870 E(ANGL)=211.825 | | E(DIHE)=2267.875 E(IMPR)=61.199 E(VDW )=1582.799 E(ELEC)=-22227.886 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=35.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-17512.057 grad(E)=0.709 E(BOND)=555.019 E(ANGL)=211.644 | | E(DIHE)=2267.853 E(IMPR)=61.284 E(VDW )=1584.042 E(ELEC)=-22229.431 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=35.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-17513.289 grad(E)=0.848 E(BOND)=555.180 E(ANGL)=211.397 | | E(DIHE)=2267.731 E(IMPR)=61.388 E(VDW )=1586.922 E(ELEC)=-22233.443 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=35.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.294 grad(E)=0.796 E(BOND)=555.149 E(ANGL)=211.399 | | E(DIHE)=2267.736 E(IMPR)=61.342 E(VDW )=1586.747 E(ELEC)=-22233.202 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=35.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17514.097 grad(E)=1.089 E(BOND)=555.523 E(ANGL)=211.673 | | E(DIHE)=2267.766 E(IMPR)=61.775 E(VDW )=1589.505 E(ELEC)=-22237.825 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=35.048 | | E(COUP)=0.000 E(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 =-17514.210 grad(E)=0.779 E(BOND)=555.365 E(ANGL)=211.559 | | E(DIHE)=2267.756 E(IMPR)=61.459 E(VDW )=1588.782 E(ELEC)=-22236.627 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=35.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.141 grad(E)=0.623 E(BOND)=555.500 E(ANGL)=211.873 | | E(DIHE)=2267.673 E(IMPR)=61.473 E(VDW )=1590.761 E(ELEC)=-22239.870 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=35.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17515.144 grad(E)=0.661 E(BOND)=555.523 E(ANGL)=211.901 | | E(DIHE)=2267.669 E(IMPR)=61.505 E(VDW )=1590.890 E(ELEC)=-22240.078 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=35.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.966 grad(E)=0.589 E(BOND)=555.278 E(ANGL)=211.820 | | E(DIHE)=2267.584 E(IMPR)=61.429 E(VDW )=1592.430 E(ELEC)=-22241.932 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=34.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17516.009 grad(E)=0.734 E(BOND)=555.257 E(ANGL)=211.828 | | E(DIHE)=2267.561 E(IMPR)=61.512 E(VDW )=1592.873 E(ELEC)=-22242.460 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=34.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.700 grad(E)=0.799 E(BOND)=554.786 E(ANGL)=211.721 | | E(DIHE)=2267.671 E(IMPR)=61.336 E(VDW )=1594.891 E(ELEC)=-22244.487 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=34.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.729 grad(E)=0.654 E(BOND)=554.838 E(ANGL)=211.720 | | E(DIHE)=2267.651 E(IMPR)=61.272 E(VDW )=1594.551 E(ELEC)=-22244.148 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=34.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.487 grad(E)=0.571 E(BOND)=554.468 E(ANGL)=211.776 | | E(DIHE)=2267.729 E(IMPR)=61.029 E(VDW )=1595.916 E(ELEC)=-22245.732 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=34.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17517.578 grad(E)=0.787 E(BOND)=554.357 E(ANGL)=211.849 | | E(DIHE)=2267.769 E(IMPR)=61.061 E(VDW )=1596.583 E(ELEC)=-22246.498 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=34.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.347 grad(E)=0.713 E(BOND)=554.508 E(ANGL)=212.243 | | E(DIHE)=2267.693 E(IMPR)=60.849 E(VDW )=1598.627 E(ELEC)=-22249.484 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=34.808 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17518.353 grad(E)=0.648 E(BOND)=554.481 E(ANGL)=212.200 | | E(DIHE)=2267.699 E(IMPR)=60.821 E(VDW )=1598.450 E(ELEC)=-22249.228 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=34.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.172 grad(E)=0.448 E(BOND)=554.971 E(ANGL)=212.478 | | E(DIHE)=2267.564 E(IMPR)=60.733 E(VDW )=1599.710 E(ELEC)=-22251.815 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=34.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.535 grad(E)=0.601 E(BOND)=555.818 E(ANGL)=212.984 | | E(DIHE)=2267.404 E(IMPR)=60.832 E(VDW )=1601.294 E(ELEC)=-22255.021 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=34.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-17520.563 grad(E)=0.663 E(BOND)=556.162 E(ANGL)=212.538 | | E(DIHE)=2267.533 E(IMPR)=61.008 E(VDW )=1603.865 E(ELEC)=-22258.736 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=34.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17520.563 grad(E)=0.671 E(BOND)=556.170 E(ANGL)=212.535 | | E(DIHE)=2267.535 E(IMPR)=61.015 E(VDW )=1603.897 E(ELEC)=-22258.782 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=34.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17521.099 grad(E)=1.056 E(BOND)=556.216 E(ANGL)=212.006 | | E(DIHE)=2267.670 E(IMPR)=61.586 E(VDW )=1606.500 E(ELEC)=-22262.013 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=34.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17521.259 grad(E)=0.680 E(BOND)=556.138 E(ANGL)=212.137 | | E(DIHE)=2267.624 E(IMPR)=61.184 E(VDW )=1605.650 E(ELEC)=-22260.969 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=34.512 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.037 grad(E)=0.583 E(BOND)=556.298 E(ANGL)=212.032 | | E(DIHE)=2267.662 E(IMPR)=61.167 E(VDW )=1607.404 E(ELEC)=-22263.484 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=34.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.048 grad(E)=0.656 E(BOND)=556.344 E(ANGL)=212.032 | | E(DIHE)=2267.668 E(IMPR)=61.216 E(VDW )=1607.643 E(ELEC)=-22263.824 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=34.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.740 grad(E)=0.734 E(BOND)=556.968 E(ANGL)=212.354 | | E(DIHE)=2267.600 E(IMPR)=61.139 E(VDW )=1609.510 E(ELEC)=-22267.155 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=34.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.743 grad(E)=0.691 E(BOND)=556.923 E(ANGL)=212.330 | | E(DIHE)=2267.604 E(IMPR)=61.117 E(VDW )=1609.403 E(ELEC)=-22266.966 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=34.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.474 grad(E)=0.607 E(BOND)=557.530 E(ANGL)=212.636 | | E(DIHE)=2267.566 E(IMPR)=61.039 E(VDW )=1611.172 E(ELEC)=-22270.298 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17523.476 grad(E)=0.639 E(BOND)=557.572 E(ANGL)=212.658 | | E(DIHE)=2267.564 E(IMPR)=61.058 E(VDW )=1611.271 E(ELEC)=-22270.483 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.248 grad(E)=0.564 E(BOND)=557.469 E(ANGL)=212.437 | | E(DIHE)=2267.490 E(IMPR)=61.079 E(VDW )=1612.849 E(ELEC)=-22272.511 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=34.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17524.291 grad(E)=0.707 E(BOND)=557.488 E(ANGL)=212.401 | | E(DIHE)=2267.470 E(IMPR)=61.184 E(VDW )=1613.323 E(ELEC)=-22273.113 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=34.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.758 grad(E)=0.910 E(BOND)=556.911 E(ANGL)=211.971 | | E(DIHE)=2267.374 E(IMPR)=61.435 E(VDW )=1615.309 E(ELEC)=-22274.793 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=34.549 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17524.862 grad(E)=0.601 E(BOND)=557.045 E(ANGL)=212.074 | | E(DIHE)=2267.401 E(IMPR)=61.189 E(VDW )=1614.710 E(ELEC)=-22274.292 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=34.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17525.480 grad(E)=0.397 E(BOND)=556.535 E(ANGL)=211.788 | | E(DIHE)=2267.438 E(IMPR)=61.087 E(VDW )=1615.628 E(ELEC)=-22274.999 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=34.580 | | 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= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-17525.680 grad(E)=0.519 E(BOND)=556.176 E(ANGL)=211.594 | | E(DIHE)=2267.479 E(IMPR)=61.142 E(VDW )=1616.533 E(ELEC)=-22275.685 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=34.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17526.435 grad(E)=0.453 E(BOND)=556.383 E(ANGL)=211.632 | | E(DIHE)=2267.580 E(IMPR)=61.006 E(VDW )=1617.867 E(ELEC)=-22278.039 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=34.698 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17526.482 grad(E)=0.573 E(BOND)=556.512 E(ANGL)=211.682 | | E(DIHE)=2267.616 E(IMPR)=61.042 E(VDW )=1618.293 E(ELEC)=-22278.780 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=34.718 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17527.123 grad(E)=0.741 E(BOND)=557.045 E(ANGL)=211.854 | | E(DIHE)=2267.563 E(IMPR)=61.047 E(VDW )=1620.114 E(ELEC)=-22281.911 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=34.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17527.150 grad(E)=0.610 E(BOND)=556.926 E(ANGL)=211.807 | | E(DIHE)=2267.570 E(IMPR)=60.969 E(VDW )=1619.808 E(ELEC)=-22281.391 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=34.745 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17527.808 grad(E)=0.643 E(BOND)=556.984 E(ANGL)=211.654 | | E(DIHE)=2267.633 E(IMPR)=60.925 E(VDW )=1621.330 E(ELEC)=-22283.490 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=34.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.809 grad(E)=0.634 E(BOND)=556.981 E(ANGL)=211.655 | | E(DIHE)=2267.632 E(IMPR)=60.920 E(VDW )=1621.309 E(ELEC)=-22283.460 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=34.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.453 grad(E)=0.647 E(BOND)=556.970 E(ANGL)=211.347 | | E(DIHE)=2267.634 E(IMPR)=60.833 E(VDW )=1622.769 E(ELEC)=-22285.208 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=34.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17528.454 grad(E)=0.633 E(BOND)=556.968 E(ANGL)=211.351 | | E(DIHE)=2267.633 E(IMPR)=60.827 E(VDW )=1622.738 E(ELEC)=-22285.172 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=34.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.953 grad(E)=0.772 E(BOND)=557.213 E(ANGL)=211.158 | | E(DIHE)=2267.489 E(IMPR)=60.921 E(VDW )=1624.114 E(ELEC)=-22287.124 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=34.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17528.980 grad(E)=0.619 E(BOND)=557.147 E(ANGL)=211.180 | | E(DIHE)=2267.515 E(IMPR)=60.822 E(VDW )=1623.859 E(ELEC)=-22286.765 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=34.821 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.647 grad(E)=0.391 E(BOND)=557.600 E(ANGL)=211.297 | | E(DIHE)=2267.415 E(IMPR)=60.702 E(VDW )=1624.921 E(ELEC)=-22288.891 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=34.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17529.728 grad(E)=0.497 E(BOND)=557.896 E(ANGL)=211.403 | | E(DIHE)=2267.370 E(IMPR)=60.750 E(VDW )=1625.446 E(ELEC)=-22289.926 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=34.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17530.324 grad(E)=0.485 E(BOND)=558.176 E(ANGL)=211.593 | | E(DIHE)=2267.358 E(IMPR)=60.738 E(VDW )=1626.521 E(ELEC)=-22292.021 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=34.920 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17530.359 grad(E)=0.616 E(BOND)=558.309 E(ANGL)=211.678 | | E(DIHE)=2267.355 E(IMPR)=60.801 E(VDW )=1626.856 E(ELEC)=-22292.668 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=34.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17530.720 grad(E)=0.806 E(BOND)=558.513 E(ANGL)=211.686 | | E(DIHE)=2267.299 E(IMPR)=61.010 E(VDW )=1628.242 E(ELEC)=-22294.825 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=35.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17530.801 grad(E)=0.533 E(BOND)=558.419 E(ANGL)=211.664 | | E(DIHE)=2267.315 E(IMPR)=60.815 E(VDW )=1627.823 E(ELEC)=-22294.179 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=34.983 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.311 grad(E)=0.371 E(BOND)=558.178 E(ANGL)=211.345 | | E(DIHE)=2267.348 E(IMPR)=60.798 E(VDW )=1628.465 E(ELEC)=-22294.861 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=35.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.529 grad(E)=0.508 E(BOND)=558.025 E(ANGL)=211.050 | | E(DIHE)=2267.391 E(IMPR)=60.920 E(VDW )=1629.248 E(ELEC)=-22295.678 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=35.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-17532.028 grad(E)=0.718 E(BOND)=557.700 E(ANGL)=211.072 | | E(DIHE)=2267.312 E(IMPR)=61.069 E(VDW )=1630.552 E(ELEC)=-22297.265 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=35.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17532.060 grad(E)=0.568 E(BOND)=557.734 E(ANGL)=211.049 | | E(DIHE)=2267.326 E(IMPR)=60.963 E(VDW )=1630.293 E(ELEC)=-22296.954 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=35.139 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.573 grad(E)=0.523 E(BOND)=557.683 E(ANGL)=211.386 | | E(DIHE)=2267.244 E(IMPR)=60.999 E(VDW )=1631.344 E(ELEC)=-22298.718 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=35.155 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17532.574 grad(E)=0.506 E(BOND)=557.680 E(ANGL)=211.372 | | E(DIHE)=2267.247 E(IMPR)=60.988 E(VDW )=1631.309 E(ELEC)=-22298.660 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=35.155 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.070 grad(E)=0.471 E(BOND)=557.671 E(ANGL)=211.514 | | E(DIHE)=2267.206 E(IMPR)=61.029 E(VDW )=1632.091 E(ELEC)=-22300.057 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=35.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17533.095 grad(E)=0.587 E(BOND)=557.697 E(ANGL)=211.572 | | E(DIHE)=2267.196 E(IMPR)=61.104 E(VDW )=1632.315 E(ELEC)=-22300.454 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.440 grad(E)=0.713 E(BOND)=557.683 E(ANGL)=211.602 | | E(DIHE)=2267.236 E(IMPR)=61.243 E(VDW )=1633.347 E(ELEC)=-22302.012 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=35.081 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17533.485 grad(E)=0.510 E(BOND)=557.664 E(ANGL)=211.579 | | E(DIHE)=2267.226 E(IMPR)=61.118 E(VDW )=1633.084 E(ELEC)=-22301.618 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=35.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.916 grad(E)=0.346 E(BOND)=557.447 E(ANGL)=211.396 | | E(DIHE)=2267.312 E(IMPR)=61.060 E(VDW )=1633.678 E(ELEC)=-22302.222 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=35.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17534.035 grad(E)=0.471 E(BOND)=557.331 E(ANGL)=211.283 | | E(DIHE)=2267.393 E(IMPR)=61.131 E(VDW )=1634.202 E(ELEC)=-22302.748 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=35.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.561 grad(E)=0.455 E(BOND)=557.263 E(ANGL)=211.151 | | E(DIHE)=2267.403 E(IMPR)=61.143 E(VDW )=1635.230 E(ELEC)=-22303.987 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=34.909 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17534.569 grad(E)=0.513 E(BOND)=557.274 E(ANGL)=211.145 | | E(DIHE)=2267.405 E(IMPR)=61.173 E(VDW )=1635.371 E(ELEC)=-22304.154 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=34.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.808 grad(E)=0.842 E(BOND)=557.836 E(ANGL)=211.268 | | E(DIHE)=2267.341 E(IMPR)=61.376 E(VDW )=1636.597 E(ELEC)=-22306.363 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=34.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17534.912 grad(E)=0.511 E(BOND)=557.607 E(ANGL)=211.204 | | E(DIHE)=2267.363 E(IMPR)=61.168 E(VDW )=1636.158 E(ELEC)=-22305.579 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=34.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.380 grad(E)=0.346 E(BOND)=558.124 E(ANGL)=211.359 | | E(DIHE)=2267.377 E(IMPR)=60.985 E(VDW )=1636.923 E(ELEC)=-22307.306 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=34.784 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17535.458 grad(E)=0.460 E(BOND)=558.501 E(ANGL)=211.493 | | E(DIHE)=2267.389 E(IMPR)=60.959 E(VDW )=1637.387 E(ELEC)=-22308.344 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=34.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17535.937 grad(E)=0.456 E(BOND)=558.789 E(ANGL)=211.392 | | E(DIHE)=2267.459 E(IMPR)=60.907 E(VDW )=1638.393 E(ELEC)=-22309.957 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=34.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.940 grad(E)=0.495 E(BOND)=558.826 E(ANGL)=211.390 | | E(DIHE)=2267.467 E(IMPR)=60.922 E(VDW )=1638.484 E(ELEC)=-22310.101 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=34.697 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17536.332 grad(E)=0.576 E(BOND)=558.755 E(ANGL)=211.127 | | E(DIHE)=2267.370 E(IMPR)=60.923 E(VDW )=1639.584 E(ELEC)=-22311.061 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=34.646 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17536.346 grad(E)=0.478 E(BOND)=558.748 E(ANGL)=211.158 | | E(DIHE)=2267.385 E(IMPR)=60.878 E(VDW )=1639.407 E(ELEC)=-22310.908 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=34.654 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17536.752 grad(E)=0.454 E(BOND)=558.683 E(ANGL)=211.028 | | E(DIHE)=2267.350 E(IMPR)=60.894 E(VDW )=1640.214 E(ELEC)=-22311.888 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=34.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17536.755 grad(E)=0.488 E(BOND)=558.685 E(ANGL)=211.022 | | E(DIHE)=2267.348 E(IMPR)=60.912 E(VDW )=1640.279 E(ELEC)=-22311.966 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=34.628 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.083 grad(E)=0.622 E(BOND)=558.865 E(ANGL)=211.055 | | E(DIHE)=2267.320 E(IMPR)=60.991 E(VDW )=1641.106 E(ELEC)=-22313.437 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=34.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17537.096 grad(E)=0.514 E(BOND)=558.822 E(ANGL)=211.041 | | E(DIHE)=2267.324 E(IMPR)=60.935 E(VDW )=1640.970 E(ELEC)=-22313.197 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=34.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.466 grad(E)=0.384 E(BOND)=559.031 E(ANGL)=211.133 | | E(DIHE)=2267.304 E(IMPR)=60.857 E(VDW )=1641.663 E(ELEC)=-22314.518 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=34.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17537.469 grad(E)=0.416 E(BOND)=559.057 E(ANGL)=211.146 | | E(DIHE)=2267.303 E(IMPR)=60.868 E(VDW )=1641.727 E(ELEC)=-22314.638 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=34.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.842 grad(E)=0.290 E(BOND)=558.892 E(ANGL)=211.028 | | E(DIHE)=2267.329 E(IMPR)=60.808 E(VDW )=1642.225 E(ELEC)=-22315.197 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=34.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.986 grad(E)=0.402 E(BOND)=558.809 E(ANGL)=210.966 | | E(DIHE)=2267.363 E(IMPR)=60.824 E(VDW )=1642.788 E(ELEC)=-22315.819 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=34.694 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-17538.288 grad(E)=0.712 E(BOND)=558.192 E(ANGL)=210.647 | | E(DIHE)=2267.277 E(IMPR)=60.859 E(VDW )=1643.678 E(ELEC)=-22316.098 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=34.736 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17538.338 grad(E)=0.506 E(BOND)=558.326 E(ANGL)=210.714 | | E(DIHE)=2267.300 E(IMPR)=60.777 E(VDW )=1643.433 E(ELEC)=-22316.023 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=34.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.651 grad(E)=0.445 E(BOND)=558.113 E(ANGL)=210.550 | | E(DIHE)=2267.289 E(IMPR)=60.625 E(VDW )=1644.028 E(ELEC)=-22316.467 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=34.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.655 grad(E)=0.398 E(BOND)=558.126 E(ANGL)=210.561 | | E(DIHE)=2267.290 E(IMPR)=60.620 E(VDW )=1643.969 E(ELEC)=-22316.424 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=34.753 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.956 grad(E)=0.301 E(BOND)=558.282 E(ANGL)=210.542 | | E(DIHE)=2267.289 E(IMPR)=60.571 E(VDW )=1644.300 E(ELEC)=-22317.173 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=34.778 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17539.076 grad(E)=0.457 E(BOND)=558.531 E(ANGL)=210.568 | | E(DIHE)=2267.290 E(IMPR)=60.606 E(VDW )=1644.682 E(ELEC)=-22318.025 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=34.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.316 grad(E)=0.639 E(BOND)=559.045 E(ANGL)=210.667 | | E(DIHE)=2267.286 E(IMPR)=60.669 E(VDW )=1645.397 E(ELEC)=-22319.728 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=34.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17539.370 grad(E)=0.425 E(BOND)=558.869 E(ANGL)=210.624 | | E(DIHE)=2267.287 E(IMPR)=60.564 E(VDW )=1645.180 E(ELEC)=-22319.218 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=34.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.719 grad(E)=0.320 E(BOND)=558.926 E(ANGL)=210.543 | | E(DIHE)=2267.242 E(IMPR)=60.596 E(VDW )=1645.558 E(ELEC)=-22319.952 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=34.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17539.775 grad(E)=0.442 E(BOND)=559.011 E(ANGL)=210.523 | | E(DIHE)=2267.217 E(IMPR)=60.676 E(VDW )=1645.783 E(ELEC)=-22320.383 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=34.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.923 grad(E)=0.819 E(BOND)=559.047 E(ANGL)=210.317 | | E(DIHE)=2267.105 E(IMPR)=60.930 E(VDW )=1646.256 E(ELEC)=-22321.024 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=34.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17540.023 grad(E)=0.469 E(BOND)=559.010 E(ANGL)=210.382 | | E(DIHE)=2267.148 E(IMPR)=60.717 E(VDW )=1646.071 E(ELEC)=-22320.776 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=34.925 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17540.363 grad(E)=0.304 E(BOND)=558.994 E(ANGL)=210.217 | | E(DIHE)=2267.087 E(IMPR)=60.629 E(VDW )=1646.285 E(ELEC)=-22321.004 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=34.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17540.418 grad(E)=0.395 E(BOND)=559.028 E(ANGL)=210.147 | | E(DIHE)=2267.052 E(IMPR)=60.646 E(VDW )=1646.414 E(ELEC)=-22321.136 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=34.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17540.785 grad(E)=0.296 E(BOND)=559.235 E(ANGL)=210.238 | | E(DIHE)=2267.047 E(IMPR)=60.563 E(VDW )=1646.602 E(ELEC)=-22321.886 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=34.925 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17540.826 grad(E)=0.393 E(BOND)=559.370 E(ANGL)=210.303 | | E(DIHE)=2267.046 E(IMPR)=60.584 E(VDW )=1646.692 E(ELEC)=-22322.232 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=34.926 | | 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= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-17541.175 grad(E)=0.488 E(BOND)=559.594 E(ANGL)=210.563 | | E(DIHE)=2267.041 E(IMPR)=60.548 E(VDW )=1646.872 E(ELEC)=-22323.224 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=34.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17541.182 grad(E)=0.426 E(BOND)=559.552 E(ANGL)=210.522 | | E(DIHE)=2267.041 E(IMPR)=60.529 E(VDW )=1646.849 E(ELEC)=-22323.103 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=34.938 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17541.374 grad(E)=0.615 E(BOND)=559.421 E(ANGL)=210.541 | | E(DIHE)=2266.982 E(IMPR)=60.502 E(VDW )=1646.911 E(ELEC)=-22323.197 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=34.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17541.425 grad(E)=0.400 E(BOND)=559.443 E(ANGL)=210.521 | | E(DIHE)=2267.000 E(IMPR)=60.435 E(VDW )=1646.890 E(ELEC)=-22323.168 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=34.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.707 grad(E)=0.301 E(BOND)=559.172 E(ANGL)=210.307 | | E(DIHE)=2266.988 E(IMPR)=60.434 E(VDW )=1646.883 E(ELEC)=-22322.960 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=34.933 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17541.735 grad(E)=0.395 E(BOND)=559.080 E(ANGL)=210.231 | | E(DIHE)=2266.984 E(IMPR)=60.480 E(VDW )=1646.882 E(ELEC)=-22322.869 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=34.930 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17541.972 grad(E)=0.505 E(BOND)=558.871 E(ANGL)=210.030 | | E(DIHE)=2266.997 E(IMPR)=60.644 E(VDW )=1646.883 E(ELEC)=-22322.865 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=34.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17541.983 grad(E)=0.412 E(BOND)=558.898 E(ANGL)=210.058 | | E(DIHE)=2266.994 E(IMPR)=60.581 E(VDW )=1646.882 E(ELEC)=-22322.867 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=34.917 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.268 grad(E)=0.336 E(BOND)=558.926 E(ANGL)=210.074 | | E(DIHE)=2266.964 E(IMPR)=60.632 E(VDW )=1646.941 E(ELEC)=-22323.252 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=34.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17542.275 grad(E)=0.389 E(BOND)=558.942 E(ANGL)=210.085 | | E(DIHE)=2266.960 E(IMPR)=60.664 E(VDW )=1646.952 E(ELEC)=-22323.320 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=34.903 | | 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 | ------------------------------------------------------------------------------- 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. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.101 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.211 E(NOE)= 2.234 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.288 E(NOE)= 4.143 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 2 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 2 of 1137 NOEs X-PLOR> evaluate ($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 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.757 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 46 ========== set-i-atoms 33 ALA HA set-j-atoms 36 GLU HB2 R= 3.908 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.178 E(NOE)= 1.578 ========== spectrum 1 restraint 73 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB2 R= 3.594 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.812 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.080 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 106 ========== set-i-atoms 36 GLU HA set-j-atoms 36 GLU HG2 R= 4.243 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.101 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.211 E(NOE)= 2.234 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.279 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.591 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.141 E(NOE)= 0.990 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.847 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.167 E(NOE)= 1.398 ========== spectrum 1 restraint 498 ========== set-i-atoms 36 GLU HB2 set-j-atoms 37 THR HN R= 3.858 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.988 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.704 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 528 ========== set-i-atoms 29 THR HN set-j-atoms 71 VAL HN R= 4.025 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.288 E(NOE)= 4.143 ========== spectrum 1 restraint 588 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.517 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.157 E(NOE)= 1.237 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.840 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.345 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 600 ========== set-i-atoms 78 VAL HB set-j-atoms 79 SER HN R= 4.206 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.157 E(NOE)= 1.237 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.109 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.762 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.594 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.154 E(NOE)= 1.190 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 25 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 25 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 25.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.247780E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.585 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.584569 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 78 C | 79 N ) 1.277 1.329 -0.052 0.676 250.000 ( 81 N | 81 CA ) 1.407 1.458 -0.051 0.651 250.000 ( 90 C | 91 N ) 1.277 1.329 -0.052 0.677 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188016E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 C | 16 N | 16 HN ) 113.818 119.249 -5.431 0.449 50.000 ( 23 N | 23 CA | 23 C ) 105.631 111.140 -5.508 2.311 250.000 ( 34 HN | 34 N | 34 CA ) 114.020 119.237 -5.217 0.415 50.000 ( 34 CB | 34 CG | 34 HG ) 103.669 109.249 -5.580 0.474 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.605 108.128 5.478 0.457 50.000 ( 36 CA | 36 CB | 36 CG ) 119.914 114.059 5.856 2.611 250.000 ( 36 HB2 | 36 CB | 36 CG ) 103.292 108.724 -5.432 0.449 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 113.794 120.002 -6.208 0.587 50.000 ( 78 CA | 78 CB | 78 HB ) 102.747 108.278 -5.530 0.466 50.000 ( 79 N | 79 CA | 79 C ) 105.705 111.140 -5.435 2.249 250.000 ( 78 C | 79 N | 79 HN ) 113.329 119.249 -5.920 0.534 50.000 ( 81 HN | 81 N | 81 CA ) 111.485 119.237 -7.752 0.915 50.000 ( 81 CA | 81 CB | 81 HB1 ) 101.611 109.283 -7.673 0.897 50.000 ( 81 HB2 | 81 CB | 81 CG ) 115.043 109.283 5.760 0.505 50.000 ( 80 C | 81 N | 81 HN ) 125.903 119.249 6.654 0.674 50.000 ( 91 CA | 91 CB | 91 HB ) 102.507 108.278 -5.770 0.507 50.000 ( 99 N | 99 CA | 99 C ) 104.817 111.140 -6.323 3.045 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.073 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07318 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.589 180.000 5.411 0.892 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.686 180.000 5.314 0.860 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -172.493 180.000 -7.507 1.717 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.006 180.000 7.994 1.947 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.301 180.000 7.699 1.805 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.468 180.000 5.532 0.932 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.639 180.000 7.361 1.651 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.034 180.000 -6.966 1.478 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -171.293 180.000 -8.707 2.309 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -168.485 180.000 -11.515 4.039 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 171.300 180.000 8.700 2.306 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.533 180.000 6.467 1.274 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -171.844 180.000 -8.156 2.026 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.755 180.000 6.245 1.188 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -172.540 180.000 -7.460 1.695 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.401 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.40146 (real) X-PLOR> evaluate ($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 4763 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4763 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 161937 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3589.726 grad(E)=2.762 E(BOND)=47.728 E(ANGL)=168.926 | | E(DIHE)=453.392 E(IMPR)=60.664 E(VDW )=-407.249 E(ELEC)=-3950.630 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=34.903 | | 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 | ------------------------------------------------------------------------------- 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 4763 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_13.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= 4763 current= 0 HEAP: maximum use= 2320265 current use= 822672 X-PLOR: total CPU time= 879.3300 s X-PLOR: entry time at 16:44:06 3-Feb-04 X-PLOR: exit time at 16:58:46 3-Feb-04