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 16:44:11 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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_14.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 989.149 COOR>REMARK E-NOE_restraints: 32.2488 COOR>REMARK E-CDIH_restraints: 0.593752 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.381724E-02 COOR>REMARK RMS-CDIH_restraints: 0.282638 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 5 19 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 22:54:34 created by user: COOR>ATOM 1 HA GLU 1 1.477 -0.515 -1.985 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.330 1.428 -1.731 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: waterrefine14.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.578000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.357000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.663000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.931000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.633000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.709000 X-PLOR>evaluate ($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= 1604(MAXA= 36000) NBOND= 1610(MAXB= 36000) NTHETA= 2931(MAXT= 36000) NGRP= 109(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= 2252(MAXA= 36000) NBOND= 2042(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 325(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= 1619(MAXA= 36000) NBOND= 1620(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 114(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= 2267(MAXA= 36000) NBOND= 2052(MAXB= 36000) NTHETA= 3152(MAXT= 36000) NGRP= 330(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= 1619(MAXA= 36000) NBOND= 1620(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 114(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= 2267(MAXA= 36000) NBOND= 2052(MAXB= 36000) NTHETA= 3152(MAXT= 36000) NGRP= 330(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= 1928(MAXA= 36000) NBOND= 1826(MAXB= 36000) NTHETA= 3039(MAXT= 36000) NGRP= 217(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= 2576(MAXA= 36000) NBOND= 2258(MAXB= 36000) NTHETA= 3255(MAXT= 36000) NGRP= 433(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= 1928(MAXA= 36000) NBOND= 1826(MAXB= 36000) NTHETA= 3039(MAXT= 36000) NGRP= 217(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= 2576(MAXA= 36000) NBOND= 2258(MAXB= 36000) NTHETA= 3255(MAXT= 36000) NGRP= 433(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= 1937(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 220(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= 2585(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 436(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= 2006(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 243(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 2006(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 243(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 2006(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 243(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 2006(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 243(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 2006(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 243(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 2096(MAXA= 36000) NBOND= 1938(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 273(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= 2744(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 489(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= 2249(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3146(MAXT= 36000) NGRP= 324(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= 2897(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 540(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= 2249(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3146(MAXT= 36000) NGRP= 324(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= 2897(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 540(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= 2438(MAXA= 36000) NBOND= 2166(MAXB= 36000) NTHETA= 3209(MAXT= 36000) NGRP= 387(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= 3086(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3425(MAXT= 36000) NGRP= 603(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= 2627(MAXA= 36000) NBOND= 2292(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 450(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= 3275(MAXA= 36000) NBOND= 2724(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 666(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= 2711(MAXA= 36000) NBOND= 2348(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 478(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= 3359(MAXA= 36000) NBOND= 2780(MAXB= 36000) NTHETA= 3516(MAXT= 36000) NGRP= 694(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= 2777(MAXA= 36000) NBOND= 2392(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 500(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= 3425(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 716(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= 2945(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 556(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= 3593(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 772(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= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3602(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3602(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3602(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3602(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3104(MAXA= 36000) NBOND= 2610(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3752(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 825(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= 3317(MAXA= 36000) NBOND= 2752(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 680(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= 3965(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 3718(MAXT= 36000) NGRP= 896(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= 3506(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 743(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= 4154(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 959(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= 3617(MAXA= 36000) NBOND= 2952(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 780(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= 4265(MAXA= 36000) NBOND= 3384(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3821(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 848(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= 4469(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 1064(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= 4094(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 939(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(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= 4151(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(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= 4799(MAXA= 36000) NBOND= 3740(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1174(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= 4151(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(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= 4799(MAXA= 36000) NBOND= 3740(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1174(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= 4154(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 959(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= 4802(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1175(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= 4154(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 959(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= 4802(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1175(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= 4244(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 989(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= 4892(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1205(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= 4382(MAXA= 36000) NBOND= 3462(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 1035(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= 5030(MAXA= 36000) NBOND= 3894(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1251(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= 4385(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 1036(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= 5033(MAXA= 36000) NBOND= 3896(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1252(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= 4556(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 1093(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= 5204(MAXA= 36000) NBOND= 4010(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1309(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= 4775(MAXA= 36000) NBOND= 3724(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1166(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= 5423(MAXA= 36000) NBOND= 4156(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1382(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= 4814(MAXA= 36000) NBOND= 3750(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 1179(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= 5462(MAXA= 36000) NBOND= 4182(MAXB= 36000) NTHETA= 4217(MAXT= 36000) NGRP= 1395(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(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= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5630(MAXA= 36000) NBOND= 4294(MAXB= 36000) NTHETA= 4273(MAXT= 36000) NGRP= 1451(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5648(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5651(MAXA= 36000) NBOND= 4308(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5675(MAXA= 36000) NBOND= 4324(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1466(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(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 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 3 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN: 2 atoms have been selected out of 5027 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 5027 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5027 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 5027 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5027 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5027 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5027 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3441 atoms have been selected out of 5027 SELRPN: 3441 atoms have been selected out of 5027 SELRPN: 3441 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5027 SELRPN: 1586 atoms have been selected out of 5027 SELRPN: 1586 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10323 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12436 exclusions, 4145 interactions(1-4) and 8291 GB exclusions NBONDS: found 485411 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9128.950 grad(E)=19.265 E(BOND)=411.449 E(ANGL)=269.188 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1110.427 E(ELEC)=-11694.608 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9217.464 grad(E)=18.356 E(BOND)=416.127 E(ANGL)=275.966 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1101.378 E(ELEC)=-11785.529 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9347.567 grad(E)=18.004 E(BOND)=501.595 E(ANGL)=397.348 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1072.251 E(ELEC)=-12093.356 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9509.049 grad(E)=17.310 E(BOND)=622.248 E(ANGL)=322.985 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1050.522 E(ELEC)=-12279.397 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9579.037 grad(E)=17.513 E(BOND)=847.503 E(ANGL)=277.637 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1026.679 E(ELEC)=-12505.450 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9804.247 grad(E)=17.276 E(BOND)=886.930 E(ANGL)=280.044 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1024.342 E(ELEC)=-12770.157 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9949.479 grad(E)=18.392 E(BOND)=1183.301 E(ANGL)=301.222 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1034.806 E(ELEC)=-13243.402 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10308.465 grad(E)=20.138 E(BOND)=1047.461 E(ANGL)=362.404 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1077.142 E(ELEC)=-13570.066 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10308.862 grad(E)=19.945 E(BOND)=1047.466 E(ANGL)=353.973 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1074.875 E(ELEC)=-13559.770 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10698.562 grad(E)=18.653 E(BOND)=1012.885 E(ANGL)=342.282 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1117.892 E(ELEC)=-13946.214 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10699.108 grad(E)=18.529 E(BOND)=1009.371 E(ANGL)=334.405 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1115.332 E(ELEC)=-13932.809 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10849.177 grad(E)=17.734 E(BOND)=768.289 E(ANGL)=314.874 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1109.883 E(ELEC)=-13816.817 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10855.834 grad(E)=17.329 E(BOND)=797.840 E(ANGL)=298.063 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1110.464 E(ELEC)=-13836.795 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10924.442 grad(E)=17.024 E(BOND)=711.726 E(ANGL)=281.236 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1108.562 E(ELEC)=-13800.560 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10939.902 grad(E)=17.244 E(BOND)=665.040 E(ANGL)=286.279 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1107.548 E(ELEC)=-13773.363 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10997.977 grad(E)=17.411 E(BOND)=599.453 E(ANGL)=357.611 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1094.475 E(ELEC)=-13824.111 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11000.129 grad(E)=17.215 E(BOND)=607.714 E(ANGL)=337.297 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1096.311 E(ELEC)=-13816.044 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11089.991 grad(E)=17.119 E(BOND)=567.010 E(ANGL)=332.996 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1090.014 E(ELEC)=-13854.604 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11176.187 grad(E)=17.737 E(BOND)=573.400 E(ANGL)=332.926 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1086.386 E(ELEC)=-13943.494 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11379.093 grad(E)=17.950 E(BOND)=699.873 E(ANGL)=310.202 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1065.229 E(ELEC)=-14228.991 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11383.675 grad(E)=18.262 E(BOND)=736.011 E(ANGL)=320.887 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1064.363 E(ELEC)=-14279.530 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485605 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11466.669 grad(E)=18.026 E(BOND)=1061.714 E(ANGL)=323.266 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1040.452 E(ELEC)=-14666.695 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11514.142 grad(E)=17.086 E(BOND)=902.551 E(ANGL)=284.212 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1046.261 E(ELEC)=-14521.759 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11556.388 grad(E)=16.956 E(BOND)=841.693 E(ANGL)=282.712 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1043.115 E(ELEC)=-14498.501 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11584.648 grad(E)=17.198 E(BOND)=771.470 E(ANGL)=290.021 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1038.376 E(ELEC)=-14459.108 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11629.321 grad(E)=17.644 E(BOND)=710.149 E(ANGL)=332.455 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1047.654 E(ELEC)=-14494.173 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11637.172 grad(E)=17.207 E(BOND)=722.414 E(ANGL)=305.781 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1044.582 E(ELEC)=-14484.544 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11697.741 grad(E)=17.273 E(BOND)=701.623 E(ANGL)=321.355 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1062.623 E(ELEC)=-14557.936 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-11705.623 grad(E)=17.538 E(BOND)=704.510 E(ANGL)=338.284 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1075.084 E(ELEC)=-14598.095 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11767.057 grad(E)=17.079 E(BOND)=676.882 E(ANGL)=295.703 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1089.104 E(ELEC)=-14603.339 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11767.296 grad(E)=17.037 E(BOND)=677.776 E(ANGL)=295.174 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1088.193 E(ELEC)=-14603.033 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11805.439 grad(E)=16.954 E(BOND)=679.658 E(ANGL)=289.305 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1090.411 E(ELEC)=-14639.406 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11863.376 grad(E)=17.412 E(BOND)=725.622 E(ANGL)=301.828 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1101.733 E(ELEC)=-14767.151 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11898.375 grad(E)=18.288 E(BOND)=890.322 E(ANGL)=369.229 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1115.486 E(ELEC)=-15048.006 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11924.165 grad(E)=17.361 E(BOND)=814.441 E(ANGL)=318.158 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1108.605 E(ELEC)=-14939.963 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-12003.519 grad(E)=17.188 E(BOND)=782.193 E(ANGL)=306.189 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1118.331 E(ELEC)=-14984.825 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-12018.954 grad(E)=17.643 E(BOND)=772.205 E(ANGL)=321.835 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1126.432 E(ELEC)=-15014.020 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486090 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-12124.150 grad(E)=17.333 E(BOND)=782.244 E(ANGL)=321.887 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1169.796 E(ELEC)=-15172.671 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12124.253 grad(E)=17.302 E(BOND)=780.538 E(ANGL)=320.258 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1168.240 E(ELEC)=-15167.882 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-12171.307 grad(E)=17.137 E(BOND)=724.407 E(ANGL)=295.999 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1182.826 E(ELEC)=-15149.133 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5027 X-PLOR> vector do (refx=x) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1926 atoms have been selected out of 5027 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5027 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5027 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5027 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5027 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5027 SELRPN: 0 atoms have been selected out of 5027 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15081 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12436 exclusions, 4145 interactions(1-4) and 8291 GB exclusions NBONDS: found 486141 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 =-12171.307 grad(E)=17.137 E(BOND)=724.407 E(ANGL)=295.999 | | E(DIHE)=740.509 E(IMPR)=1.242 E(VDW )=1182.826 E(ELEC)=-15149.133 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12188.947 grad(E)=16.817 E(BOND)=711.222 E(ANGL)=294.466 | | E(DIHE)=740.470 E(IMPR)=0.590 E(VDW )=1181.085 E(ELEC)=-15149.558 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=32.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12278.571 grad(E)=14.975 E(BOND)=642.434 E(ANGL)=286.098 | | E(DIHE)=740.248 E(IMPR)=0.624 E(VDW )=1171.538 E(ELEC)=-15151.961 | | E(HARM)=0.018 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=31.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12623.796 grad(E)=7.648 E(BOND)=432.499 E(ANGL)=236.712 | | E(DIHE)=738.351 E(IMPR)=1.296 E(VDW )=1107.477 E(ELEC)=-15171.185 | | E(HARM)=1.102 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=29.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12765.220 grad(E)=5.084 E(BOND)=361.957 E(ANGL)=224.807 | | E(DIHE)=737.075 E(IMPR)=1.640 E(VDW )=1064.145 E(ELEC)=-15184.041 | | E(HARM)=1.540 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=26.903 | | 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= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12830.154 grad(E)=6.937 E(BOND)=367.665 E(ANGL)=220.609 | | E(DIHE)=735.464 E(IMPR)=2.390 E(VDW )=1015.809 E(ELEC)=-15200.298 | | E(HARM)=2.884 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=23.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12995.027 grad(E)=6.081 E(BOND)=340.820 E(ANGL)=165.555 | | E(DIHE)=732.235 E(IMPR)=30.009 E(VDW )=935.325 E(ELEC)=-15227.203 | | E(HARM)=6.774 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=17.790 | | 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= 0.0001 ----------------------- | Etotal =-12998.331 grad(E)=7.180 E(BOND)=356.588 E(ANGL)=163.846 | | E(DIHE)=731.564 E(IMPR)=32.460 E(VDW )=920.942 E(ELEC)=-15232.794 | | E(HARM)=8.035 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=16.674 | | 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 486156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-13082.683 grad(E)=7.218 E(BOND)=351.064 E(ANGL)=167.024 | | E(DIHE)=725.412 E(IMPR)=118.814 E(VDW )=822.840 E(ELEC)=-15306.750 | | E(HARM)=20.104 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=10.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-13063.876 grad(E)=5.245 E(BOND)=318.193 E(ANGL)=152.386 | | E(DIHE)=728.231 E(IMPR)=113.616 E(VDW )=863.833 E(ELEC)=-15272.861 | | E(HARM)=13.651 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=13.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-13141.611 grad(E)=7.925 E(BOND)=389.230 E(ANGL)=240.349 | | E(DIHE)=717.298 E(IMPR)=107.376 E(VDW )=743.014 E(ELEC)=-15399.538 | | E(HARM)=43.751 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0002 ----------------------- | Etotal =-13184.034 grad(E)=4.985 E(BOND)=327.001 E(ANGL)=201.463 | | E(DIHE)=720.364 E(IMPR)=110.945 E(VDW )=770.115 E(ELEC)=-15363.574 | | E(HARM)=33.045 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=7.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-13269.733 grad(E)=3.513 E(BOND)=300.691 E(ANGL)=191.775 | | E(DIHE)=718.528 E(IMPR)=99.402 E(VDW )=758.250 E(ELEC)=-15388.285 | | E(HARM)=37.295 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13291.405 grad(E)=4.990 E(BOND)=317.923 E(ANGL)=189.326 | | E(DIHE)=717.071 E(IMPR)=91.307 E(VDW )=749.389 E(ELEC)=-15408.215 | | E(HARM)=41.287 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=7.127 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-13388.010 grad(E)=4.692 E(BOND)=352.768 E(ANGL)=194.168 | | E(DIHE)=712.590 E(IMPR)=70.729 E(VDW )=720.010 E(ELEC)=-15504.453 | | E(HARM)=57.760 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-13389.806 grad(E)=4.038 E(BOND)=339.246 E(ANGL)=191.481 | | E(DIHE)=713.091 E(IMPR)=72.371 E(VDW )=723.124 E(ELEC)=-15493.132 | | E(HARM)=55.551 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=6.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13460.549 grad(E)=3.228 E(BOND)=341.165 E(ANGL)=187.818 | | E(DIHE)=710.802 E(IMPR)=66.431 E(VDW )=709.033 E(ELEC)=-15550.562 | | E(HARM)=66.741 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=7.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13462.463 grad(E)=3.722 E(BOND)=349.892 E(ANGL)=189.330 | | E(DIHE)=710.379 E(IMPR)=65.896 E(VDW )=706.535 E(ELEC)=-15561.705 | | E(HARM)=69.183 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=7.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13528.743 grad(E)=3.371 E(BOND)=338.357 E(ANGL)=166.479 | | E(DIHE)=710.083 E(IMPR)=59.822 E(VDW )=703.409 E(ELEC)=-15589.253 | | E(HARM)=73.472 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=8.067 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-13529.444 grad(E)=3.724 E(BOND)=341.259 E(ANGL)=166.130 | | E(DIHE)=710.058 E(IMPR)=59.191 E(VDW )=703.150 E(ELEC)=-15592.388 | | E(HARM)=74.076 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=8.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13572.041 grad(E)=4.819 E(BOND)=343.004 E(ANGL)=183.628 | | E(DIHE)=709.356 E(IMPR)=55.947 E(VDW )=696.415 E(ELEC)=-15656.233 | | E(HARM)=84.168 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=9.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-13579.157 grad(E)=3.298 E(BOND)=329.312 E(ANGL)=174.304 | | E(DIHE)=709.524 E(IMPR)=56.639 E(VDW )=697.964 E(ELEC)=-15638.731 | | E(HARM)=81.094 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=8.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13633.785 grad(E)=2.720 E(BOND)=314.828 E(ANGL)=176.607 | | E(DIHE)=707.761 E(IMPR)=59.651 E(VDW )=687.707 E(ELEC)=-15687.124 | | E(HARM)=95.324 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=8.574 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13643.106 grad(E)=3.867 E(BOND)=323.463 E(ANGL)=182.011 | | E(DIHE)=706.718 E(IMPR)=61.769 E(VDW )=682.324 E(ELEC)=-15717.004 | | E(HARM)=105.055 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13707.760 grad(E)=3.768 E(BOND)=300.887 E(ANGL)=178.497 | | E(DIHE)=704.435 E(IMPR)=68.572 E(VDW )=672.549 E(ELEC)=-15778.766 | | E(HARM)=132.119 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=8.155 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13707.796 grad(E)=3.857 E(BOND)=301.351 E(ANGL)=178.753 | | E(DIHE)=704.384 E(IMPR)=68.751 E(VDW )=672.372 E(ELEC)=-15780.246 | | E(HARM)=132.831 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13767.104 grad(E)=3.666 E(BOND)=312.420 E(ANGL)=186.713 | | E(DIHE)=703.151 E(IMPR)=68.589 E(VDW )=671.102 E(ELEC)=-15875.582 | | E(HARM)=154.246 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=8.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13767.312 grad(E)=3.475 E(BOND)=309.445 E(ANGL)=185.405 | | E(DIHE)=703.217 E(IMPR)=68.558 E(VDW )=671.077 E(ELEC)=-15870.250 | | E(HARM)=152.942 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=8.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13813.329 grad(E)=3.228 E(BOND)=334.873 E(ANGL)=187.272 | | E(DIHE)=702.265 E(IMPR)=66.101 E(VDW )=674.501 E(ELEC)=-15956.541 | | E(HARM)=166.835 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13813.492 grad(E)=3.048 E(BOND)=331.335 E(ANGL)=186.715 | | E(DIHE)=702.314 E(IMPR)=66.209 E(VDW )=674.256 E(ELEC)=-15951.695 | | E(HARM)=165.999 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=9.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13851.828 grad(E)=2.659 E(BOND)=336.109 E(ANGL)=173.886 | | E(DIHE)=701.882 E(IMPR)=64.325 E(VDW )=680.278 E(ELEC)=-15994.835 | | E(HARM)=175.514 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=9.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13851.970 grad(E)=2.824 E(BOND)=338.230 E(ANGL)=173.445 | | E(DIHE)=701.854 E(IMPR)=64.234 E(VDW )=680.703 E(ELEC)=-15997.638 | | E(HARM)=176.177 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13889.166 grad(E)=2.684 E(BOND)=342.750 E(ANGL)=168.868 | | E(DIHE)=701.515 E(IMPR)=60.382 E(VDW )=689.716 E(ELEC)=-16043.844 | | E(HARM)=180.493 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=10.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13889.963 grad(E)=3.088 E(BOND)=347.591 E(ANGL)=169.119 | | E(DIHE)=701.458 E(IMPR)=59.821 E(VDW )=691.370 E(ELEC)=-16051.681 | | E(HARM)=181.354 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=10.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13931.383 grad(E)=2.694 E(BOND)=344.870 E(ANGL)=174.959 | | E(DIHE)=700.268 E(IMPR)=56.699 E(VDW )=699.181 E(ELEC)=-16106.216 | | E(HARM)=188.193 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=10.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13931.722 grad(E)=2.952 E(BOND)=347.218 E(ANGL)=176.388 | | E(DIHE)=700.152 E(IMPR)=56.471 E(VDW )=700.032 E(ELEC)=-16111.621 | | E(HARM)=188.971 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13973.326 grad(E)=2.817 E(BOND)=330.932 E(ANGL)=178.324 | | E(DIHE)=698.072 E(IMPR)=58.285 E(VDW )=699.604 E(ELEC)=-16153.068 | | E(HARM)=204.469 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=9.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13973.418 grad(E)=2.959 E(BOND)=331.541 E(ANGL)=178.819 | | E(DIHE)=697.972 E(IMPR)=58.412 E(VDW )=699.621 E(ELEC)=-16155.120 | | E(HARM)=205.289 E(CDIH)=0.690 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-14010.169 grad(E)=3.119 E(BOND)=326.833 E(ANGL)=189.978 | | E(DIHE)=695.385 E(IMPR)=61.660 E(VDW )=698.707 E(ELEC)=-16216.070 | | E(HARM)=223.409 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=8.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14010.423 grad(E)=2.872 E(BOND)=324.997 E(ANGL)=188.482 | | E(DIHE)=695.578 E(IMPR)=61.378 E(VDW )=698.708 E(ELEC)=-16211.387 | | E(HARM)=221.929 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=8.806 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15081 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14232.352 grad(E)=2.935 E(BOND)=324.997 E(ANGL)=188.482 | | E(DIHE)=695.578 E(IMPR)=61.378 E(VDW )=698.708 E(ELEC)=-16211.387 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=8.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14241.107 grad(E)=2.262 E(BOND)=320.131 E(ANGL)=187.538 | | E(DIHE)=695.482 E(IMPR)=61.122 E(VDW )=698.762 E(ELEC)=-16213.967 | | E(HARM)=0.006 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=8.795 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14252.418 grad(E)=2.036 E(BOND)=318.382 E(ANGL)=186.676 | | E(DIHE)=695.198 E(IMPR)=60.371 E(VDW )=698.953 E(ELEC)=-16221.738 | | E(HARM)=0.089 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=8.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-14268.260 grad(E)=1.607 E(BOND)=318.519 E(ANGL)=180.853 | | E(DIHE)=694.894 E(IMPR)=60.435 E(VDW )=699.076 E(ELEC)=-16231.829 | | E(HARM)=0.198 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=8.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-14279.224 grad(E)=2.588 E(BOND)=330.808 E(ANGL)=174.516 | | E(DIHE)=694.369 E(IMPR)=60.931 E(VDW )=699.466 E(ELEC)=-16249.771 | | E(HARM)=0.629 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=8.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-14307.813 grad(E)=2.312 E(BOND)=336.955 E(ANGL)=170.515 | | E(DIHE)=693.365 E(IMPR)=62.669 E(VDW )=699.449 E(ELEC)=-16283.117 | | E(HARM)=1.978 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=9.133 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14307.935 grad(E)=2.461 E(BOND)=338.577 E(ANGL)=170.754 | | E(DIHE)=693.298 E(IMPR)=62.856 E(VDW )=699.474 E(ELEC)=-16285.443 | | E(HARM)=2.109 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-14335.484 grad(E)=2.183 E(BOND)=341.273 E(ANGL)=176.085 | | E(DIHE)=691.707 E(IMPR)=66.856 E(VDW )=697.869 E(ELEC)=-16324.488 | | E(HARM)=4.360 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=9.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14335.568 grad(E)=2.304 E(BOND)=342.508 E(ANGL)=176.712 | | E(DIHE)=691.617 E(IMPR)=67.140 E(VDW )=697.802 E(ELEC)=-16326.776 | | E(HARM)=4.526 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=9.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-14360.881 grad(E)=2.261 E(BOND)=338.600 E(ANGL)=187.085 | | E(DIHE)=690.232 E(IMPR)=70.406 E(VDW )=697.210 E(ELEC)=-16362.689 | | E(HARM)=7.703 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=9.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14360.947 grad(E)=2.379 E(BOND)=339.329 E(ANGL)=187.906 | | E(DIHE)=690.159 E(IMPR)=70.611 E(VDW )=697.201 E(ELEC)=-16364.627 | | E(HARM)=7.908 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=9.437 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-14389.059 grad(E)=2.430 E(BOND)=329.707 E(ANGL)=197.930 | | E(DIHE)=688.597 E(IMPR)=75.100 E(VDW )=699.926 E(ELEC)=-16403.066 | | E(HARM)=12.763 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=8.836 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-14389.356 grad(E)=2.691 E(BOND)=330.695 E(ANGL)=199.673 | | E(DIHE)=688.421 E(IMPR)=75.658 E(VDW )=700.296 E(ELEC)=-16407.471 | | E(HARM)=13.416 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=8.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-14422.955 grad(E)=2.326 E(BOND)=323.609 E(ANGL)=210.393 | | E(DIHE)=686.496 E(IMPR)=79.173 E(VDW )=705.533 E(ELEC)=-16458.362 | | E(HARM)=20.799 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=8.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-14424.125 grad(E)=2.772 E(BOND)=326.683 E(ANGL)=213.989 | | E(DIHE)=686.069 E(IMPR)=80.012 E(VDW )=706.871 E(ELEC)=-16469.876 | | E(HARM)=22.756 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14459.512 grad(E)=3.101 E(BOND)=334.457 E(ANGL)=229.299 | | E(DIHE)=683.674 E(IMPR)=82.591 E(VDW )=714.391 E(ELEC)=-16547.996 | | E(HARM)=35.266 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=7.548 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14459.524 grad(E)=3.158 E(BOND)=335.095 E(ANGL)=229.728 | | E(DIHE)=683.628 E(IMPR)=82.642 E(VDW )=714.553 E(ELEC)=-16549.515 | | E(HARM)=35.543 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14504.107 grad(E)=2.362 E(BOND)=342.195 E(ANGL)=238.774 | | E(DIHE)=681.623 E(IMPR)=83.845 E(VDW )=723.951 E(ELEC)=-16634.677 | | E(HARM)=51.669 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14507.323 grad(E)=2.935 E(BOND)=353.345 E(ANGL)=244.423 | | E(DIHE)=680.939 E(IMPR)=84.330 E(VDW )=727.665 E(ELEC)=-16664.891 | | E(HARM)=58.226 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-14544.196 grad(E)=3.685 E(BOND)=374.833 E(ANGL)=247.954 | | E(DIHE)=679.143 E(IMPR)=85.392 E(VDW )=740.821 E(ELEC)=-16762.822 | | E(HARM)=81.965 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-14544.536 grad(E)=3.367 E(BOND)=370.091 E(ANGL)=247.238 | | E(DIHE)=679.294 E(IMPR)=85.276 E(VDW )=739.590 E(ELEC)=-16754.213 | | E(HARM)=79.691 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=7.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14591.662 grad(E)=2.626 E(BOND)=375.201 E(ANGL)=245.698 | | E(DIHE)=677.744 E(IMPR)=85.757 E(VDW )=753.619 E(ELEC)=-16843.465 | | E(HARM)=104.626 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=7.830 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-14595.011 grad(E)=3.279 E(BOND)=386.262 E(ANGL)=247.448 | | E(DIHE)=677.218 E(IMPR)=86.125 E(VDW )=758.928 E(ELEC)=-16875.048 | | E(HARM)=114.384 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=8.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14643.490 grad(E)=3.147 E(BOND)=378.656 E(ANGL)=243.434 | | E(DIHE)=675.559 E(IMPR)=87.400 E(VDW )=779.800 E(ELEC)=-16970.008 | | E(HARM)=151.083 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=9.031 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14643.497 grad(E)=3.185 E(BOND)=378.991 E(ANGL)=243.490 | | E(DIHE)=675.539 E(IMPR)=87.426 E(VDW )=780.077 E(ELEC)=-16971.206 | | E(HARM)=151.583 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=9.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14679.620 grad(E)=3.570 E(BOND)=362.888 E(ANGL)=240.313 | | E(DIHE)=673.758 E(IMPR)=89.360 E(VDW )=798.669 E(ELEC)=-17046.751 | | E(HARM)=190.073 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=9.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14681.678 grad(E)=2.821 E(BOND)=359.138 E(ANGL)=239.605 | | E(DIHE)=674.082 E(IMPR)=88.887 E(VDW )=794.975 E(ELEC)=-17032.368 | | E(HARM)=182.345 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=9.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14714.228 grad(E)=2.380 E(BOND)=347.540 E(ANGL)=237.922 | | E(DIHE)=672.567 E(IMPR)=87.604 E(VDW )=804.781 E(ELEC)=-17083.620 | | E(HARM)=207.227 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=10.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14714.430 grad(E)=2.574 E(BOND)=348.452 E(ANGL)=238.246 | | E(DIHE)=672.442 E(IMPR)=87.515 E(VDW )=805.660 E(ELEC)=-17088.003 | | E(HARM)=209.455 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=10.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14744.803 grad(E)=2.283 E(BOND)=343.135 E(ANGL)=235.249 | | E(DIHE)=670.998 E(IMPR)=85.275 E(VDW )=813.578 E(ELEC)=-17136.324 | | E(HARM)=230.950 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=10.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14745.270 grad(E)=2.568 E(BOND)=345.157 E(ANGL)=235.557 | | E(DIHE)=670.799 E(IMPR)=84.979 E(VDW )=814.756 E(ELEC)=-17143.121 | | E(HARM)=234.114 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=10.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14773.855 grad(E)=2.528 E(BOND)=345.667 E(ANGL)=234.924 | | E(DIHE)=669.136 E(IMPR)=80.511 E(VDW )=822.475 E(ELEC)=-17196.715 | | E(HARM)=256.826 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=11.605 | | E(COUP)=0.000 E(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 =-14773.915 grad(E)=2.421 E(BOND)=344.756 E(ANGL)=234.634 | | E(DIHE)=669.207 E(IMPR)=80.693 E(VDW )=822.109 E(ELEC)=-17194.359 | | E(HARM)=255.782 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=11.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14794.824 grad(E)=2.291 E(BOND)=350.806 E(ANGL)=240.314 | | E(DIHE)=667.424 E(IMPR)=76.969 E(VDW )=830.819 E(ELEC)=-17247.699 | | E(HARM)=273.021 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=12.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-14795.487 grad(E)=1.942 E(BOND)=347.167 E(ANGL)=238.728 | | E(DIHE)=667.685 E(IMPR)=77.461 E(VDW )=829.443 E(ELEC)=-17239.738 | | E(HARM)=270.347 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=11.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14809.402 grad(E)=1.859 E(BOND)=352.313 E(ANGL)=240.719 | | E(DIHE)=666.848 E(IMPR)=75.544 E(VDW )=832.839 E(ELEC)=-17267.800 | | E(HARM)=276.856 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=11.943 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14809.428 grad(E)=1.933 E(BOND)=353.021 E(ANGL)=240.895 | | E(DIHE)=666.810 E(IMPR)=75.467 E(VDW )=833.003 E(ELEC)=-17269.070 | | E(HARM)=277.162 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=11.943 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14826.596 grad(E)=1.656 E(BOND)=358.471 E(ANGL)=240.979 | | E(DIHE)=665.712 E(IMPR)=74.809 E(VDW )=833.231 E(ELEC)=-17294.676 | | E(HARM)=281.817 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=11.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14827.597 grad(E)=2.049 E(BOND)=363.239 E(ANGL)=241.792 | | E(DIHE)=665.382 E(IMPR)=74.675 E(VDW )=833.422 E(ELEC)=-17302.556 | | E(HARM)=283.363 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=11.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14847.712 grad(E)=1.989 E(BOND)=367.044 E(ANGL)=242.892 | | E(DIHE)=663.941 E(IMPR)=75.162 E(VDW )=832.272 E(ELEC)=-17329.799 | | E(HARM)=287.858 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=11.081 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5027 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5027 atoms have been selected out of 5027 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1926 atoms have been selected out of 5027 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.30950 -18.33001 -9.96414 velocity [A/ps] : 0.01046 -0.02100 0.00203 ang. mom. [amu A/ps] : 29467.27549 20981.62247-116580.17182 kin. ener. [Kcal/mol] : 0.16661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.30950 -18.33001 -9.96414 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)=-13642.549 E(kin)=1493.022 temperature=99.638 | | Etotal =-15135.570 grad(E)=2.086 E(BOND)=367.044 E(ANGL)=242.892 | | E(DIHE)=663.941 E(IMPR)=75.162 E(VDW )=832.272 E(ELEC)=-17329.799 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=11.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12288.460 E(kin)=1330.831 temperature=88.814 | | Etotal =-13619.291 grad(E)=16.034 E(BOND)=845.213 E(ANGL)=535.393 | | E(DIHE)=656.408 E(IMPR)=88.969 E(VDW )=806.955 E(ELEC)=-17077.822 | | E(HARM)=505.068 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=14.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12800.852 E(kin)=1279.903 temperature=85.416 | | Etotal =-14080.755 grad(E)=13.221 E(BOND)=643.843 E(ANGL)=453.272 | | E(DIHE)=661.747 E(IMPR)=86.250 E(VDW )=859.295 E(ELEC)=-17178.801 | | E(HARM)=377.835 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=12.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=428.482 E(kin)=149.216 temperature=9.958 | | Etotal =351.592 grad(E)=2.300 E(BOND)=84.688 E(ANGL)=67.331 | | E(DIHE)=2.321 E(IMPR)=3.412 E(VDW )=28.483 E(ELEC)=104.057 | | E(HARM)=171.996 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=1.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12505.171 E(kin)=1509.186 temperature=100.717 | | Etotal =-14014.357 grad(E)=15.128 E(BOND)=614.731 E(ANGL)=542.303 | | E(DIHE)=654.801 E(IMPR)=98.331 E(VDW )=923.591 E(ELEC)=-17337.839 | | E(HARM)=472.835 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=13.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12381.231 E(kin)=1540.671 temperature=102.818 | | Etotal =-13921.901 grad(E)=14.334 E(BOND)=674.529 E(ANGL)=497.967 | | E(DIHE)=654.046 E(IMPR)=94.620 E(VDW )=862.336 E(ELEC)=-17238.765 | | E(HARM)=516.724 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=13.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.443 E(kin)=106.489 temperature=7.107 | | Etotal =123.378 grad(E)=1.523 E(BOND)=76.059 E(ANGL)=52.228 | | E(DIHE)=1.162 E(IMPR)=2.273 E(VDW )=35.772 E(ELEC)=96.479 | | E(HARM)=29.147 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=1.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12591.041 E(kin)=1410.287 temperature=94.117 | | Etotal =-14001.328 grad(E)=13.778 E(BOND)=659.186 E(ANGL)=475.620 | | E(DIHE)=657.897 E(IMPR)=90.435 E(VDW )=860.816 E(ELEC)=-17208.783 | | E(HARM)=447.279 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=12.925 | | 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 100 steps ----------------------- | E(kin)+E(total)=371.793 E(kin)=183.855 temperature=12.270 | | Etotal =275.187 grad(E)=2.029 E(BOND)=81.939 E(ANGL)=64.265 | | E(DIHE)=4.266 E(IMPR)=5.091 E(VDW )=32.369 E(ELEC)=104.723 | | E(HARM)=141.558 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=1.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12529.354 E(kin)=1577.910 temperature=105.303 | | Etotal =-14107.264 grad(E)=13.030 E(BOND)=617.764 E(ANGL)=458.110 | | E(DIHE)=662.574 E(IMPR)=98.706 E(VDW )=837.792 E(ELEC)=-17264.238 | | E(HARM)=456.745 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=17.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12516.461 E(kin)=1504.777 temperature=100.423 | | Etotal =-14021.239 grad(E)=13.919 E(BOND)=659.905 E(ANGL)=499.629 | | E(DIHE)=657.575 E(IMPR)=97.822 E(VDW )=872.033 E(ELEC)=-17280.732 | | E(HARM)=452.952 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=15.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.514 E(kin)=90.025 temperature=6.008 | | Etotal =86.884 grad(E)=1.341 E(BOND)=66.366 E(ANGL)=36.466 | | E(DIHE)=4.083 E(IMPR)=1.389 E(VDW )=29.381 E(ELEC)=25.358 | | E(HARM)=7.931 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=1.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12566.181 E(kin)=1441.784 temperature=96.219 | | Etotal =-14007.965 grad(E)=13.825 E(BOND)=659.426 E(ANGL)=483.623 | | E(DIHE)=657.789 E(IMPR)=92.897 E(VDW )=864.555 E(ELEC)=-17232.766 | | E(HARM)=449.170 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=13.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=305.728 E(kin)=164.987 temperature=11.011 | | Etotal =230.412 grad(E)=1.829 E(BOND)=77.099 E(ANGL)=57.660 | | E(DIHE)=4.209 E(IMPR)=5.482 E(VDW )=31.847 E(ELEC)=93.145 | | E(HARM)=115.703 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=2.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12593.622 E(kin)=1434.584 temperature=95.738 | | Etotal =-14028.206 grad(E)=14.401 E(BOND)=704.193 E(ANGL)=503.723 | | E(DIHE)=667.951 E(IMPR)=86.302 E(VDW )=873.369 E(ELEC)=-17325.573 | | E(HARM)=445.471 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=13.306 | | 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)=-12571.003 E(kin)=1507.349 temperature=100.594 | | Etotal =-14078.352 grad(E)=13.838 E(BOND)=647.129 E(ANGL)=484.289 | | E(DIHE)=667.208 E(IMPR)=91.771 E(VDW )=855.339 E(ELEC)=-17298.651 | | E(HARM)=454.459 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=16.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.719 E(kin)=62.577 temperature=4.176 | | Etotal =58.506 grad(E)=0.734 E(BOND)=51.438 E(ANGL)=25.262 | | E(DIHE)=3.143 E(IMPR)=2.714 E(VDW )=13.169 E(ELEC)=19.595 | | E(HARM)=4.172 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12567.387 E(kin)=1458.175 temperature=97.313 | | Etotal =-14025.562 grad(E)=13.828 E(BOND)=656.352 E(ANGL)=483.789 | | E(DIHE)=660.144 E(IMPR)=92.616 E(VDW )=862.251 E(ELEC)=-17249.238 | | E(HARM)=450.492 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=14.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.879 E(kin)=148.998 temperature=9.944 | | Etotal =203.966 grad(E)=1.626 E(BOND)=71.749 E(ANGL)=51.509 | | E(DIHE)=5.691 E(IMPR)=4.961 E(VDW )=28.635 E(ELEC)=86.122 | | E(HARM)=100.249 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31121 -18.32773 -9.96337 velocity [A/ps] : -0.04275 0.00546 0.00191 ang. mom. [amu A/ps] : 24447.99111 34885.33393 -295.13862 kin. ener. [Kcal/mol] : 0.55906 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: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1926 atoms have been selected out of 5027 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31121 -18.32773 -9.96337 velocity [A/ps] : 0.03467 0.00715 0.01230 ang. mom. [amu A/ps] : 6430.28114 114690.95260 179547.66737 kin. ener. [Kcal/mol] : 0.42179 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31121 -18.32773 -9.96337 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)=-11492.532 E(kin)=2981.145 temperature=198.950 | | Etotal =-14473.677 grad(E)=14.134 E(BOND)=704.193 E(ANGL)=503.723 | | E(DIHE)=667.951 E(IMPR)=86.302 E(VDW )=873.369 E(ELEC)=-17325.573 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=13.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9549.327 E(kin)=2816.910 temperature=187.989 | | Etotal =-12366.237 grad(E)=23.179 E(BOND)=1317.431 E(ANGL)=888.822 | | E(DIHE)=648.818 E(IMPR)=98.427 E(VDW )=797.409 E(ELEC)=-17047.070 | | E(HARM)=900.936 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=23.803 | | 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)=-10305.181 E(kin)=2679.659 temperature=178.830 | | Etotal =-12984.839 grad(E)=20.854 E(BOND)=1078.451 E(ANGL)=772.596 | | E(DIHE)=660.890 E(IMPR)=91.737 E(VDW )=899.212 E(ELEC)=-17219.084 | | E(HARM)=707.028 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=20.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=629.154 E(kin)=187.104 temperature=12.487 | | Etotal =523.189 grad(E)=1.804 E(BOND)=109.999 E(ANGL)=95.599 | | E(DIHE)=5.745 E(IMPR)=3.272 E(VDW )=64.498 E(ELEC)=115.908 | | E(HARM)=310.143 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.732 | | 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 488850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9592.813 E(kin)=3011.319 temperature=200.963 | | Etotal =-12604.132 grad(E)=23.249 E(BOND)=1122.395 E(ANGL)=921.614 | | E(DIHE)=651.704 E(IMPR)=96.009 E(VDW )=996.453 E(ELEC)=-17250.788 | | E(HARM)=836.230 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=18.404 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9545.518 E(kin)=3010.419 temperature=200.903 | | Etotal =-12555.936 grad(E)=22.366 E(BOND)=1169.226 E(ANGL)=862.940 | | E(DIHE)=649.499 E(IMPR)=95.774 E(VDW )=885.204 E(ELEC)=-17108.094 | | E(HARM)=864.195 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=20.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.223 E(kin)=105.409 temperature=7.035 | | Etotal =106.197 grad(E)=1.081 E(BOND)=73.628 E(ANGL)=54.740 | | E(DIHE)=2.310 E(IMPR)=1.741 E(VDW )=58.307 E(ELEC)=81.394 | | E(HARM)=17.906 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=2.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9925.349 E(kin)=2845.039 temperature=189.867 | | Etotal =-12770.388 grad(E)=21.610 E(BOND)=1123.839 E(ANGL)=817.768 | | E(DIHE)=655.194 E(IMPR)=93.755 E(VDW )=892.208 E(ELEC)=-17163.589 | | E(HARM)=785.612 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=20.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=585.263 E(kin)=224.522 temperature=14.984 | | Etotal =434.156 grad(E)=1.669 E(BOND)=104.021 E(ANGL)=90.046 | | E(DIHE)=7.184 E(IMPR)=3.308 E(VDW )=61.878 E(ELEC)=114.497 | | E(HARM)=233.303 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=2.492 | | 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 488753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9558.526 E(kin)=2990.680 temperature=199.586 | | Etotal =-12549.206 grad(E)=22.070 E(BOND)=1159.225 E(ANGL)=832.375 | | E(DIHE)=667.939 E(IMPR)=97.009 E(VDW )=854.216 E(ELEC)=-17021.862 | | E(HARM)=843.814 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=15.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9605.438 E(kin)=2989.632 temperature=199.516 | | Etotal =-12595.070 grad(E)=22.205 E(BOND)=1159.935 E(ANGL)=844.828 | | E(DIHE)=659.415 E(IMPR)=95.426 E(VDW )=936.559 E(ELEC)=-17124.446 | | E(HARM)=811.812 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=17.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.529 E(kin)=87.852 temperature=5.863 | | Etotal =89.139 grad(E)=0.899 E(BOND)=61.064 E(ANGL)=41.838 | | E(DIHE)=5.417 E(IMPR)=2.513 E(VDW )=41.113 E(ELEC)=55.412 | | E(HARM)=17.147 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=1.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9818.712 E(kin)=2893.236 temperature=193.083 | | Etotal =-12711.948 grad(E)=21.808 E(BOND)=1135.871 E(ANGL)=826.788 | | E(DIHE)=656.601 E(IMPR)=94.312 E(VDW )=906.992 E(ELEC)=-17150.541 | | E(HARM)=794.345 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=19.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=501.237 E(kin)=202.053 temperature=13.484 | | Etotal =367.614 grad(E)=1.485 E(BOND)=93.521 E(ANGL)=78.433 | | E(DIHE)=6.939 E(IMPR)=3.165 E(VDW )=59.608 E(ELEC)=100.517 | | E(HARM)=191.147 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9611.993 E(kin)=3091.863 temperature=206.339 | | Etotal =-12703.856 grad(E)=21.377 E(BOND)=1130.844 E(ANGL)=787.235 | | E(DIHE)=677.157 E(IMPR)=96.185 E(VDW )=888.260 E(ELEC)=-17106.631 | | E(HARM)=798.483 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=18.984 | | 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)=-9571.304 E(kin)=3008.780 temperature=200.794 | | Etotal =-12580.084 grad(E)=22.262 E(BOND)=1155.976 E(ANGL)=829.056 | | E(DIHE)=674.932 E(IMPR)=99.985 E(VDW )=877.404 E(ELEC)=-17064.483 | | E(HARM)=824.543 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=17.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.201 E(kin)=65.456 temperature=4.368 | | Etotal =65.646 grad(E)=0.584 E(BOND)=53.013 E(ANGL)=29.818 | | E(DIHE)=3.348 E(IMPR)=2.745 E(VDW )=18.005 E(ELEC)=30.047 | | E(HARM)=13.694 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9756.860 E(kin)=2922.122 temperature=195.011 | | Etotal =-12678.982 grad(E)=21.922 E(BOND)=1140.897 E(ANGL)=827.355 | | E(DIHE)=661.184 E(IMPR)=95.731 E(VDW )=899.595 E(ELEC)=-17129.026 | | E(HARM)=801.895 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=18.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=447.157 E(kin)=184.914 temperature=12.340 | | Etotal =325.104 grad(E)=1.333 E(BOND)=85.662 E(ANGL)=69.549 | | E(DIHE)=10.095 E(IMPR)=3.928 E(VDW )=53.945 E(ELEC)=95.876 | | E(HARM)=166.195 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=2.670 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.30451 -18.32870 -9.96571 velocity [A/ps] : -0.01860 -0.00067 0.01644 ang. mom. [amu A/ps] : -35589.24296-147354.27829 35841.34231 kin. ener. [Kcal/mol] : 0.18515 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: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1926 atoms have been selected out of 5027 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.30451 -18.32870 -9.96571 velocity [A/ps] : -0.03362 0.00105 0.00278 ang. mom. [amu A/ps] : -25323.55664 -95930.83439-278398.52608 kin. ener. [Kcal/mol] : 0.34213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.30451 -18.32870 -9.96571 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)=-8877.609 E(kin)=4624.730 temperature=308.636 | | Etotal =-13502.339 grad(E)=20.956 E(BOND)=1130.844 E(ANGL)=787.235 | | E(DIHE)=677.157 E(IMPR)=96.185 E(VDW )=888.260 E(ELEC)=-17106.631 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=18.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6452.950 E(kin)=4251.450 temperature=283.725 | | Etotal =-10704.400 grad(E)=29.677 E(BOND)=1823.922 E(ANGL)=1242.188 | | E(DIHE)=660.857 E(IMPR)=113.579 E(VDW )=817.173 E(ELEC)=-16701.324 | | E(HARM)=1308.661 E(CDIH)=12.297 E(NCS )=0.000 E(NOE )=18.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7461.048 E(kin)=4095.417 temperature=273.312 | | Etotal =-11556.465 grad(E)=26.949 E(BOND)=1552.852 E(ANGL)=1110.235 | | E(DIHE)=670.618 E(IMPR)=109.784 E(VDW )=878.077 E(ELEC)=-16912.650 | | E(HARM)=1006.374 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=21.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=819.178 E(kin)=225.028 temperature=15.018 | | Etotal =721.504 grad(E)=1.805 E(BOND)=133.490 E(ANGL)=111.976 | | E(DIHE)=6.192 E(IMPR)=3.709 E(VDW )=46.143 E(ELEC)=141.851 | | E(HARM)=440.532 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=1.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6572.007 E(kin)=4495.095 temperature=299.985 | | Etotal =-11067.103 grad(E)=29.323 E(BOND)=1645.511 E(ANGL)=1267.786 | | E(DIHE)=663.101 E(IMPR)=110.272 E(VDW )=1005.072 E(ELEC)=-16943.002 | | E(HARM)=1158.228 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=19.099 | | 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)=-6495.892 E(kin)=4521.996 temperature=301.780 | | Etotal =-11017.888 grad(E)=28.508 E(BOND)=1690.293 E(ANGL)=1213.364 | | E(DIHE)=660.646 E(IMPR)=110.956 E(VDW )=912.817 E(ELEC)=-16834.293 | | E(HARM)=1197.799 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=22.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.808 E(kin)=104.698 temperature=6.987 | | Etotal =114.548 grad(E)=0.929 E(BOND)=68.427 E(ANGL)=62.879 | | E(DIHE)=1.944 E(IMPR)=2.728 E(VDW )=48.552 E(ELEC)=65.388 | | E(HARM)=37.981 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=4.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6978.470 E(kin)=4308.707 temperature=287.546 | | Etotal =-11287.176 grad(E)=27.729 E(BOND)=1621.573 E(ANGL)=1161.800 | | E(DIHE)=665.632 E(IMPR)=110.370 E(VDW )=895.447 E(ELEC)=-16873.472 | | E(HARM)=1102.087 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=21.563 | | E(COUP)=0.000 E(CARB)=0.000 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)=754.818 E(kin)=276.210 temperature=18.433 | | Etotal =582.547 grad(E)=1.634 E(BOND)=126.386 E(ANGL)=104.428 | | E(DIHE)=6.777 E(IMPR)=3.308 E(VDW )=50.447 E(ELEC)=117.191 | | E(HARM)=326.981 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6606.495 E(kin)=4502.543 temperature=300.482 | | Etotal =-11109.038 grad(E)=28.071 E(BOND)=1658.975 E(ANGL)=1167.429 | | E(DIHE)=672.669 E(IMPR)=104.108 E(VDW )=875.946 E(ELEC)=-16773.033 | | E(HARM)=1153.131 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=25.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6604.725 E(kin)=4499.674 temperature=300.290 | | Etotal =-11104.399 grad(E)=28.335 E(BOND)=1669.194 E(ANGL)=1197.805 | | E(DIHE)=662.749 E(IMPR)=105.358 E(VDW )=924.037 E(ELEC)=-16822.392 | | E(HARM)=1129.322 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=22.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.172 E(kin)=87.126 temperature=5.814 | | Etotal =86.411 grad(E)=0.795 E(BOND)=59.020 E(ANGL)=47.690 | | E(DIHE)=5.160 E(IMPR)=3.327 E(VDW )=43.805 E(ELEC)=52.803 | | E(HARM)=18.467 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6853.888 E(kin)=4372.362 temperature=291.794 | | Etotal =-11226.251 grad(E)=27.931 E(BOND)=1637.446 E(ANGL)=1173.802 | | E(DIHE)=664.671 E(IMPR)=108.699 E(VDW )=904.977 E(ELEC)=-16856.445 | | E(HARM)=1111.165 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=21.714 | | 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 150 steps ----------------------- | E(kin)+E(total)=641.101 E(kin)=247.984 temperature=16.549 | | Etotal =485.956 grad(E)=1.439 E(BOND)=110.969 E(ANGL)=91.194 | | E(DIHE)=6.429 E(IMPR)=4.070 E(VDW )=50.179 E(ELEC)=103.271 | | E(HARM)=267.500 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6674.208 E(kin)=4580.258 temperature=305.668 | | Etotal =-11254.466 grad(E)=27.524 E(BOND)=1623.066 E(ANGL)=1127.725 | | E(DIHE)=681.210 E(IMPR)=103.043 E(VDW )=934.883 E(ELEC)=-16828.029 | | E(HARM)=1074.525 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=23.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6617.551 E(kin)=4508.705 temperature=300.893 | | Etotal =-11126.256 grad(E)=28.296 E(BOND)=1666.330 E(ANGL)=1185.737 | | E(DIHE)=680.126 E(IMPR)=107.489 E(VDW )=897.465 E(ELEC)=-16840.837 | | E(HARM)=1148.358 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=23.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.004 E(kin)=61.428 temperature=4.099 | | Etotal =66.289 grad(E)=0.495 E(BOND)=41.204 E(ANGL)=34.910 | | E(DIHE)=5.111 E(IMPR)=2.531 E(VDW )=16.672 E(ELEC)=32.269 | | E(HARM)=30.675 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=1.826 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6794.804 E(kin)=4406.448 temperature=294.069 | | Etotal =-11201.252 grad(E)=28.022 E(BOND)=1644.667 E(ANGL)=1176.785 | | E(DIHE)=668.535 E(IMPR)=108.397 E(VDW )=903.099 E(ELEC)=-16852.543 | | E(HARM)=1120.463 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=22.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=564.642 E(kin)=224.835 temperature=15.005 | | Etotal =424.368 grad(E)=1.281 E(BOND)=99.078 E(ANGL)=81.047 | | E(DIHE)=9.073 E(IMPR)=3.782 E(VDW )=44.368 E(ELEC)=91.130 | | E(HARM)=232.727 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.30864 -18.33093 -9.96796 velocity [A/ps] : -0.00276 -0.00665 -0.01465 ang. mom. [amu A/ps] : -90201.44488 196654.17363 185673.09793 kin. ener. [Kcal/mol] : 0.08002 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: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1926 atoms have been selected out of 5027 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.30864 -18.33093 -9.96796 velocity [A/ps] : 0.03555 0.00680 0.02706 ang. mom. [amu A/ps] :-257145.69662 193003.04138 33502.20178 kin. ener. [Kcal/mol] : 0.61334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.30864 -18.33093 -9.96796 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)=-6428.197 E(kin)=5900.794 temperature=393.795 | | Etotal =-12328.991 grad(E)=27.077 E(BOND)=1623.066 E(ANGL)=1127.725 | | E(DIHE)=681.210 E(IMPR)=103.043 E(VDW )=934.883 E(ELEC)=-16828.029 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=23.480 | | 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 489903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3480.547 E(kin)=5847.161 temperature=390.216 | | Etotal =-9327.708 grad(E)=33.589 E(BOND)=2295.989 E(ANGL)=1590.470 | | E(DIHE)=657.857 E(IMPR)=122.439 E(VDW )=797.481 E(ELEC)=-16447.140 | | E(HARM)=1618.363 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=26.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4720.396 E(kin)=5510.948 temperature=367.779 | | Etotal =-10231.343 grad(E)=31.681 E(BOND)=2044.658 E(ANGL)=1447.849 | | E(DIHE)=669.699 E(IMPR)=114.092 E(VDW )=896.470 E(ELEC)=-16682.469 | | E(HARM)=1244.313 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=26.032 | | 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)=970.815 E(kin)=220.385 temperature=14.708 | | Etotal =847.127 grad(E)=1.491 E(BOND)=147.417 E(ANGL)=117.013 | | E(DIHE)=9.996 E(IMPR)=8.276 E(VDW )=82.708 E(ELEC)=155.934 | | E(HARM)=562.656 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=4.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3529.562 E(kin)=5962.971 temperature=397.945 | | Etotal =-9492.533 grad(E)=34.107 E(BOND)=2248.844 E(ANGL)=1621.702 | | E(DIHE)=655.010 E(IMPR)=113.347 E(VDW )=1009.498 E(ELEC)=-16679.999 | | E(HARM)=1499.551 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=31.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3478.537 E(kin)=6006.116 temperature=400.824 | | Etotal =-9484.653 grad(E)=33.460 E(BOND)=2233.624 E(ANGL)=1576.897 | | E(DIHE)=658.617 E(IMPR)=117.948 E(VDW )=907.173 E(ELEC)=-16491.501 | | E(HARM)=1474.664 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=27.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.230 E(kin)=82.889 temperature=5.532 | | Etotal =89.199 grad(E)=0.653 E(BOND)=61.450 E(ANGL)=50.042 | | E(DIHE)=3.802 E(IMPR)=3.189 E(VDW )=63.923 E(ELEC)=87.515 | | E(HARM)=40.783 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=1.859 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4099.466 E(kin)=5758.532 temperature=384.301 | | Etotal =-9857.998 grad(E)=32.571 E(BOND)=2139.141 E(ANGL)=1512.373 | | E(DIHE)=664.158 E(IMPR)=116.020 E(VDW )=901.822 E(ELEC)=-16586.985 | | E(HARM)=1359.488 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=26.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=925.930 E(kin)=298.358 temperature=19.911 | | Etotal =708.644 grad(E)=1.454 E(BOND)=147.244 E(ANGL)=110.732 | | E(DIHE)=9.375 E(IMPR)=6.561 E(VDW )=74.108 E(ELEC)=158.444 | | E(HARM)=415.196 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3501.426 E(kin)=5947.690 temperature=396.925 | | Etotal =-9449.116 grad(E)=33.641 E(BOND)=2247.339 E(ANGL)=1531.452 | | E(DIHE)=681.609 E(IMPR)=121.415 E(VDW )=919.874 E(ELEC)=-16449.726 | | E(HARM)=1461.532 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=25.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3529.200 E(kin)=5988.250 temperature=399.632 | | Etotal =-9517.450 grad(E)=33.351 E(BOND)=2210.271 E(ANGL)=1555.475 | | E(DIHE)=672.245 E(IMPR)=113.676 E(VDW )=927.785 E(ELEC)=-16497.273 | | E(HARM)=1464.121 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=26.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.313 E(kin)=75.917 temperature=5.066 | | Etotal =76.564 grad(E)=0.565 E(BOND)=54.809 E(ANGL)=43.121 | | E(DIHE)=6.895 E(IMPR)=6.116 E(VDW )=64.172 E(ELEC)=82.718 | | E(HARM)=22.255 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=2.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3909.378 E(kin)=5835.104 temperature=389.412 | | Etotal =-9744.482 grad(E)=32.831 E(BOND)=2162.851 E(ANGL)=1526.740 | | E(DIHE)=666.854 E(IMPR)=115.239 E(VDW )=910.476 E(ELEC)=-16557.081 | | E(HARM)=1394.366 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=26.829 | | 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 150 steps ----------------------- | E(kin)+E(total)=802.453 E(kin)=270.172 temperature=18.030 | | Etotal =602.088 grad(E)=1.285 E(BOND)=128.762 E(ANGL)=95.953 | | E(DIHE)=9.433 E(IMPR)=6.511 E(VDW )=71.999 E(ELEC)=144.241 | | E(HARM)=342.817 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3563.476 E(kin)=6125.791 temperature=408.811 | | Etotal =-9689.267 grad(E)=32.322 E(BOND)=2166.192 E(ANGL)=1487.410 | | E(DIHE)=700.602 E(IMPR)=109.103 E(VDW )=897.624 E(ELEC)=-16455.566 | | E(HARM)=1371.055 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.540 E(kin)=6006.571 temperature=400.855 | | Etotal =-9535.111 grad(E)=33.320 E(BOND)=2210.843 E(ANGL)=1551.866 | | E(DIHE)=693.792 E(IMPR)=117.754 E(VDW )=894.034 E(ELEC)=-16481.879 | | E(HARM)=1442.880 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=27.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.971 E(kin)=53.241 temperature=3.553 | | Etotal =59.983 grad(E)=0.448 E(BOND)=42.808 E(ANGL)=50.661 | | E(DIHE)=5.777 E(IMPR)=3.843 E(VDW )=25.993 E(ELEC)=43.017 | | E(HARM)=30.085 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=3.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3814.168 E(kin)=5877.971 temperature=392.272 | | Etotal =-9692.139 grad(E)=32.953 E(BOND)=2174.849 E(ANGL)=1533.022 | | E(DIHE)=673.588 E(IMPR)=115.867 E(VDW )=906.366 E(ELEC)=-16538.280 | | E(HARM)=1406.494 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=26.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=714.380 E(kin)=246.913 temperature=16.478 | | Etotal =530.096 grad(E)=1.155 E(BOND)=115.433 E(ANGL)=87.552 | | E(DIHE)=14.530 E(IMPR)=6.056 E(VDW )=64.090 E(ELEC)=130.871 | | E(HARM)=298.010 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31303 -18.33169 -9.96719 velocity [A/ps] : 0.04830 -0.01488 -0.00018 ang. mom. [amu A/ps] : 58824.55497 -2657.58782 -74030.60133 kin. ener. [Kcal/mol] : 0.76725 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: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1926 atoms have been selected out of 5027 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31303 -18.33169 -9.96719 velocity [A/ps] : -0.03610 0.00349 -0.05333 ang. mom. [amu A/ps] : -56236.36066 108725.20334 33675.12402 kin. ener. [Kcal/mol] : 1.24943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31303 -18.33169 -9.96719 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)=-3579.634 E(kin)=7480.688 temperature=499.231 | | Etotal =-11060.322 grad(E)=31.856 E(BOND)=2166.192 E(ANGL)=1487.410 | | E(DIHE)=700.602 E(IMPR)=109.103 E(VDW )=897.624 E(ELEC)=-16455.566 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-299.908 E(kin)=7411.235 temperature=494.596 | | Etotal =-7711.143 grad(E)=37.926 E(BOND)=2772.899 E(ANGL)=1909.702 | | E(DIHE)=684.035 E(IMPR)=118.941 E(VDW )=733.830 E(ELEC)=-16058.681 | | E(HARM)=2083.122 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=34.430 | | 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)=-1742.963 E(kin)=6954.823 temperature=464.137 | | Etotal =-8697.786 grad(E)=36.405 E(BOND)=2543.406 E(ANGL)=1783.348 | | E(DIHE)=694.865 E(IMPR)=119.004 E(VDW )=905.246 E(ELEC)=-16301.982 | | E(HARM)=1521.579 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=26.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1112.118 E(kin)=259.467 temperature=17.316 | | Etotal =1011.504 grad(E)=1.619 E(BOND)=167.615 E(ANGL)=121.220 | | E(DIHE)=5.075 E(IMPR)=3.848 E(VDW )=125.236 E(ELEC)=182.512 | | E(HARM)=696.641 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-453.072 E(kin)=7517.330 temperature=501.677 | | Etotal =-7970.402 grad(E)=38.061 E(BOND)=2681.937 E(ANGL)=1981.612 | | E(DIHE)=673.689 E(IMPR)=122.291 E(VDW )=929.319 E(ELEC)=-16179.802 | | E(HARM)=1789.313 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=24.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-358.895 E(kin)=7521.234 temperature=501.937 | | Etotal =-7880.129 grad(E)=38.176 E(BOND)=2753.322 E(ANGL)=1927.586 | | E(DIHE)=680.327 E(IMPR)=118.509 E(VDW )=804.099 E(ELEC)=-16010.982 | | E(HARM)=1810.285 E(CDIH)=11.820 E(NCS )=0.000 E(NOE )=24.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.283 E(kin)=73.560 temperature=4.909 | | Etotal =112.690 grad(E)=0.479 E(BOND)=51.197 E(ANGL)=58.795 | | E(DIHE)=6.681 E(IMPR)=1.444 E(VDW )=53.714 E(ELEC)=66.803 | | E(HARM)=104.660 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1050.929 E(kin)=7238.028 temperature=483.037 | | Etotal =-8288.957 grad(E)=37.291 E(BOND)=2648.364 E(ANGL)=1855.467 | | E(DIHE)=687.596 E(IMPR)=118.757 E(VDW )=854.672 E(ELEC)=-16156.482 | | E(HARM)=1665.932 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=25.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1049.262 E(kin)=341.427 temperature=22.785 | | Etotal =827.684 grad(E)=1.486 E(BOND)=162.401 E(ANGL)=119.485 | | E(DIHE)=9.383 E(IMPR)=2.916 E(VDW )=108.822 E(ELEC)=200.142 | | E(HARM)=518.622 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=5.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-470.125 E(kin)=7603.491 temperature=507.427 | | Etotal =-8073.616 grad(E)=37.365 E(BOND)=2675.513 E(ANGL)=1867.852 | | E(DIHE)=682.607 E(IMPR)=119.293 E(VDW )=845.393 E(ELEC)=-16035.819 | | E(HARM)=1741.449 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=25.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-428.640 E(kin)=7495.217 temperature=500.201 | | Etotal =-7923.857 grad(E)=38.098 E(BOND)=2735.994 E(ANGL)=1910.239 | | E(DIHE)=675.012 E(IMPR)=120.872 E(VDW )=889.323 E(ELEC)=-16059.311 | | E(HARM)=1761.863 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=31.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.107 E(kin)=57.335 temperature=3.826 | | Etotal =59.809 grad(E)=0.385 E(BOND)=41.450 E(ANGL)=45.367 | | E(DIHE)=6.409 E(IMPR)=5.348 E(VDW )=45.109 E(ELEC)=52.936 | | E(HARM)=19.596 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=5.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-843.499 E(kin)=7323.758 temperature=488.758 | | Etotal =-8167.257 grad(E)=37.560 E(BOND)=2677.574 E(ANGL)=1873.724 | | E(DIHE)=683.401 E(IMPR)=119.462 E(VDW )=866.223 E(ELEC)=-16124.092 | | E(HARM)=1697.909 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=27.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=905.611 E(kin)=305.794 temperature=20.407 | | Etotal =698.227 grad(E)=1.291 E(BOND)=140.932 E(ANGL)=104.262 | | E(DIHE)=10.372 E(IMPR)=4.025 E(VDW )=94.021 E(ELEC)=172.444 | | E(HARM)=426.012 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-488.660 E(kin)=7687.165 temperature=513.011 | | Etotal =-8175.825 grad(E)=37.276 E(BOND)=2667.933 E(ANGL)=1841.476 | | E(DIHE)=697.070 E(IMPR)=115.100 E(VDW )=899.932 E(ELEC)=-16123.346 | | E(HARM)=1686.179 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=25.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-463.573 E(kin)=7498.725 temperature=500.435 | | Etotal =-7962.298 grad(E)=37.991 E(BOND)=2737.242 E(ANGL)=1903.779 | | E(DIHE)=686.493 E(IMPR)=121.883 E(VDW )=843.346 E(ELEC)=-16071.133 | | E(HARM)=1778.689 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=26.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.443 E(kin)=78.643 temperature=5.248 | | Etotal =82.084 grad(E)=0.597 E(BOND)=49.149 E(ANGL)=47.556 | | E(DIHE)=8.987 E(IMPR)=2.706 E(VDW )=29.786 E(ELEC)=44.847 | | E(HARM)=40.607 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-748.518 E(kin)=7367.500 temperature=491.678 | | Etotal =-8116.018 grad(E)=37.668 E(BOND)=2692.491 E(ANGL)=1881.238 | | E(DIHE)=684.174 E(IMPR)=120.067 E(VDW )=860.503 E(ELEC)=-16110.852 | | E(HARM)=1718.104 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=27.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=801.410 E(kin)=278.242 temperature=18.569 | | Etotal =612.537 grad(E)=1.172 E(BOND)=127.153 E(ANGL)=94.274 | | E(DIHE)=10.132 E(IMPR)=3.883 E(VDW )=83.366 E(ELEC)=152.746 | | E(HARM)=371.147 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=5.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.04421 0.01082 -0.02392 ang. mom. [amu A/ps] : 79782.62666 156439.38263 159366.35855 kin. ener. [Kcal/mol] : 0.79418 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: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5027 SELRPN: 0 atoms have been selected out of 5027 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.00877 -0.02100 0.02256 ang. mom. [amu A/ps] : 94237.38157 80852.85897 -61310.19667 kin. ener. [Kcal/mol] : 0.30835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 12436 exclusions, 4145 interactions(1-4) and 8291 GB exclusions NBONDS: found 489639 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)=-990.907 E(kin)=7476.957 temperature=498.982 | | Etotal =-8467.864 grad(E)=36.797 E(BOND)=2667.933 E(ANGL)=1841.476 | | E(DIHE)=2091.210 E(IMPR)=115.100 E(VDW )=899.932 E(ELEC)=-16123.346 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=25.778 | | 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 489909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-913.089 E(kin)=7544.018 temperature=503.458 | | Etotal =-8457.107 grad(E)=36.448 E(BOND)=2513.961 E(ANGL)=2094.984 | | E(DIHE)=1661.538 E(IMPR)=153.406 E(VDW )=751.147 E(ELEC)=-15691.976 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=51.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-927.636 E(kin)=7483.318 temperature=499.407 | | Etotal =-8410.954 grad(E)=36.452 E(BOND)=2556.073 E(ANGL)=2007.283 | | E(DIHE)=1837.629 E(IMPR)=138.420 E(VDW )=874.954 E(ELEC)=-15876.437 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=39.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.128 E(kin)=87.913 temperature=5.867 | | Etotal =104.441 grad(E)=0.305 E(BOND)=62.542 E(ANGL)=78.921 | | E(DIHE)=122.995 E(IMPR)=9.890 E(VDW )=102.400 E(ELEC)=172.280 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=10.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1021.276 E(kin)=7548.902 temperature=503.784 | | Etotal =-8570.178 grad(E)=36.527 E(BOND)=2493.699 E(ANGL)=2146.836 | | E(DIHE)=1635.563 E(IMPR)=161.636 E(VDW )=560.355 E(ELEC)=-15626.455 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=45.145 | | 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)=-968.782 E(kin)=7506.139 temperature=500.930 | | Etotal =-8474.921 grad(E)=36.484 E(BOND)=2534.826 E(ANGL)=2109.902 | | E(DIHE)=1634.974 E(IMPR)=156.307 E(VDW )=612.435 E(ELEC)=-15593.893 | | E(HARM)=0.000 E(CDIH)=14.033 E(NCS )=0.000 E(NOE )=56.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.465 E(kin)=67.886 temperature=4.530 | | Etotal =70.200 grad(E)=0.287 E(BOND)=52.142 E(ANGL)=44.379 | | E(DIHE)=12.339 E(IMPR)=5.121 E(VDW )=58.208 E(ELEC)=45.712 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=8.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-948.209 E(kin)=7494.728 temperature=500.168 | | Etotal =-8442.937 grad(E)=36.468 E(BOND)=2545.450 E(ANGL)=2058.592 | | E(DIHE)=1736.301 E(IMPR)=147.364 E(VDW )=743.694 E(ELEC)=-15735.165 | | E(HARM)=0.000 E(CDIH)=12.808 E(NCS )=0.000 E(NOE )=48.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.676 E(kin)=79.365 temperature=5.297 | | Etotal =94.556 grad(E)=0.297 E(BOND)=58.549 E(ANGL)=82.047 | | E(DIHE)=133.818 E(IMPR)=11.917 E(VDW )=155.454 E(ELEC)=189.322 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=12.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1311.751 E(kin)=7578.373 temperature=505.750 | | Etotal =-8890.124 grad(E)=36.137 E(BOND)=2387.930 E(ANGL)=2170.875 | | E(DIHE)=1622.998 E(IMPR)=190.869 E(VDW )=633.055 E(ELEC)=-15956.465 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=54.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1190.188 E(kin)=7530.921 temperature=502.584 | | Etotal =-8721.110 grad(E)=36.175 E(BOND)=2493.605 E(ANGL)=2103.391 | | E(DIHE)=1627.987 E(IMPR)=171.490 E(VDW )=610.764 E(ELEC)=-15791.743 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=48.794 | | 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)=68.057 E(kin)=79.416 temperature=5.300 | | Etotal =102.779 grad(E)=0.607 E(BOND)=63.283 E(ANGL)=54.787 | | E(DIHE)=8.248 E(IMPR)=11.949 E(VDW )=31.371 E(ELEC)=93.834 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=8.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1028.869 E(kin)=7506.793 temperature=500.973 | | Etotal =-8535.662 grad(E)=36.371 E(BOND)=2528.168 E(ANGL)=2073.525 | | E(DIHE)=1700.197 E(IMPR)=155.406 E(VDW )=699.384 E(ELEC)=-15754.024 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=48.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.116 E(kin)=81.195 temperature=5.419 | | Etotal =163.332 grad(E)=0.448 E(BOND)=64.943 E(ANGL)=77.034 | | E(DIHE)=120.698 E(IMPR)=16.481 E(VDW )=142.708 E(ELEC)=165.956 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=11.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1641.153 E(kin)=7531.056 temperature=502.593 | | Etotal =-9172.209 grad(E)=35.653 E(BOND)=2481.831 E(ANGL)=2025.151 | | E(DIHE)=1566.004 E(IMPR)=169.884 E(VDW )=754.490 E(ELEC)=-16227.431 | | E(HARM)=0.000 E(CDIH)=9.414 E(NCS )=0.000 E(NOE )=48.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.722 E(kin)=7530.993 temperature=502.588 | | Etotal =-9025.715 grad(E)=35.880 E(BOND)=2463.401 E(ANGL)=2113.463 | | E(DIHE)=1597.616 E(IMPR)=179.588 E(VDW )=722.509 E(ELEC)=-16164.649 | | E(HARM)=0.000 E(CDIH)=11.137 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.336 E(kin)=66.745 temperature=4.454 | | Etotal =114.221 grad(E)=0.597 E(BOND)=61.702 E(ANGL)=64.983 | | E(DIHE)=14.719 E(IMPR)=7.796 E(VDW )=65.986 E(ELEC)=101.579 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=9.608 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1145.332 E(kin)=7512.843 temperature=501.377 | | Etotal =-8658.175 grad(E)=36.248 E(BOND)=2511.976 E(ANGL)=2083.510 | | E(DIHE)=1674.552 E(IMPR)=161.451 E(VDW )=705.165 E(ELEC)=-15856.680 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=49.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.530 E(kin)=78.537 temperature=5.241 | | Etotal =261.339 grad(E)=0.534 E(BOND)=70.010 E(ANGL)=76.194 | | E(DIHE)=113.812 E(IMPR)=18.126 E(VDW )=128.308 E(ELEC)=234.202 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=11.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1733.089 E(kin)=7613.363 temperature=508.086 | | Etotal =-9346.452 grad(E)=34.254 E(BOND)=2351.679 E(ANGL)=2050.870 | | E(DIHE)=1538.452 E(IMPR)=165.362 E(VDW )=783.008 E(ELEC)=-16298.185 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=51.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1705.991 E(kin)=7502.102 temperature=500.660 | | Etotal =-9208.093 grad(E)=35.482 E(BOND)=2421.333 E(ANGL)=2108.785 | | E(DIHE)=1558.534 E(IMPR)=167.112 E(VDW )=744.696 E(ELEC)=-16283.989 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=61.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.793 E(kin)=70.438 temperature=4.701 | | Etotal =79.458 grad(E)=0.720 E(BOND)=39.746 E(ANGL)=72.790 | | E(DIHE)=8.287 E(IMPR)=3.655 E(VDW )=20.948 E(ELEC)=31.462 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=5.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1257.464 E(kin)=7510.695 temperature=501.234 | | Etotal =-8768.158 grad(E)=36.095 E(BOND)=2493.848 E(ANGL)=2088.565 | | E(DIHE)=1651.348 E(IMPR)=162.583 E(VDW )=713.072 E(ELEC)=-15942.142 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=51.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=307.907 E(kin)=77.105 temperature=5.146 | | Etotal =322.935 grad(E)=0.652 E(BOND)=74.510 E(ANGL)=76.199 | | E(DIHE)=111.937 E(IMPR)=16.451 E(VDW )=116.225 E(ELEC)=270.727 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=11.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1761.801 E(kin)=7572.432 temperature=505.354 | | Etotal =-9334.233 grad(E)=34.679 E(BOND)=2361.772 E(ANGL)=2012.716 | | E(DIHE)=1555.417 E(IMPR)=181.086 E(VDW )=704.298 E(ELEC)=-16225.840 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=65.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1761.902 E(kin)=7496.043 temperature=500.256 | | Etotal =-9257.945 grad(E)=35.434 E(BOND)=2405.876 E(ANGL)=2097.824 | | E(DIHE)=1559.406 E(IMPR)=175.410 E(VDW )=700.846 E(ELEC)=-16267.399 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=55.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.153 E(kin)=51.788 temperature=3.456 | | Etotal =55.718 grad(E)=0.454 E(BOND)=36.486 E(ANGL)=59.408 | | E(DIHE)=7.614 E(IMPR)=7.423 E(VDW )=60.287 E(ELEC)=79.738 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1341.537 E(kin)=7508.253 temperature=501.071 | | Etotal =-8849.790 grad(E)=35.984 E(BOND)=2479.186 E(ANGL)=2090.108 | | E(DIHE)=1636.024 E(IMPR)=164.721 E(VDW )=711.034 E(ELEC)=-15996.352 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=52.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=338.252 E(kin)=73.696 temperature=4.918 | | Etotal =347.478 grad(E)=0.670 E(BOND)=76.962 E(ANGL)=73.747 | | E(DIHE)=107.821 E(IMPR)=16.049 E(VDW )=109.011 E(ELEC)=277.184 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=10.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1869.069 E(kin)=7497.717 temperature=500.368 | | Etotal =-9366.786 grad(E)=35.289 E(BOND)=2421.827 E(ANGL)=2039.241 | | E(DIHE)=1529.209 E(IMPR)=169.705 E(VDW )=668.451 E(ELEC)=-16268.182 | | E(HARM)=0.000 E(CDIH)=16.367 E(NCS )=0.000 E(NOE )=56.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.906 E(kin)=7505.096 temperature=500.860 | | Etotal =-9300.002 grad(E)=35.330 E(BOND)=2406.269 E(ANGL)=2110.335 | | E(DIHE)=1548.545 E(IMPR)=167.420 E(VDW )=647.074 E(ELEC)=-16252.532 | | E(HARM)=0.000 E(CDIH)=15.139 E(NCS )=0.000 E(NOE )=57.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.137 E(kin)=59.001 temperature=3.938 | | Etotal =76.650 grad(E)=0.546 E(BOND)=37.982 E(ANGL)=48.249 | | E(DIHE)=7.225 E(IMPR)=9.426 E(VDW )=33.913 E(ELEC)=41.466 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=7.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1406.304 E(kin)=7507.802 temperature=501.041 | | Etotal =-8914.106 grad(E)=35.891 E(BOND)=2468.769 E(ANGL)=2092.998 | | E(DIHE)=1623.527 E(IMPR)=165.107 E(VDW )=701.897 E(ELEC)=-16032.949 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=52.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=351.397 E(kin)=71.790 temperature=4.791 | | Etotal =359.376 grad(E)=0.693 E(BOND)=77.033 E(ANGL)=71.024 | | E(DIHE)=104.447 E(IMPR)=15.309 E(VDW )=104.168 E(ELEC)=272.280 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=10.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2100.808 E(kin)=7553.744 temperature=504.107 | | Etotal =-9654.552 grad(E)=34.454 E(BOND)=2308.270 E(ANGL)=2007.816 | | E(DIHE)=1514.075 E(IMPR)=180.510 E(VDW )=757.845 E(ELEC)=-16506.832 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=72.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1965.167 E(kin)=7521.546 temperature=501.958 | | Etotal =-9486.713 grad(E)=35.118 E(BOND)=2380.202 E(ANGL)=2070.024 | | E(DIHE)=1530.212 E(IMPR)=186.018 E(VDW )=656.434 E(ELEC)=-16385.933 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=60.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.054 E(kin)=49.401 temperature=3.297 | | Etotal =100.338 grad(E)=0.455 E(BOND)=44.081 E(ANGL)=63.980 | | E(DIHE)=10.211 E(IMPR)=6.538 E(VDW )=39.219 E(ELEC)=58.544 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=7.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1476.162 E(kin)=7509.520 temperature=501.155 | | Etotal =-8985.682 grad(E)=35.794 E(BOND)=2457.698 E(ANGL)=2090.126 | | E(DIHE)=1611.863 E(IMPR)=167.721 E(VDW )=696.214 E(ELEC)=-16077.072 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=53.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=378.216 E(kin)=69.536 temperature=4.641 | | Etotal =387.463 grad(E)=0.715 E(BOND)=79.330 E(ANGL)=70.592 | | E(DIHE)=102.523 E(IMPR)=16.069 E(VDW )=99.564 E(ELEC)=280.937 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=10.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2227.471 E(kin)=7533.480 temperature=502.754 | | Etotal =-9760.950 grad(E)=34.776 E(BOND)=2420.940 E(ANGL)=2020.307 | | E(DIHE)=1523.625 E(IMPR)=195.648 E(VDW )=716.868 E(ELEC)=-16702.832 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=56.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2100.794 E(kin)=7508.615 temperature=501.095 | | Etotal =-9609.408 grad(E)=34.927 E(BOND)=2375.192 E(ANGL)=2078.558 | | E(DIHE)=1524.427 E(IMPR)=182.068 E(VDW )=776.698 E(ELEC)=-16618.352 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=59.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.403 E(kin)=52.529 temperature=3.506 | | Etotal =91.452 grad(E)=0.362 E(BOND)=36.490 E(ANGL)=41.740 | | E(DIHE)=5.536 E(IMPR)=7.294 E(VDW )=23.935 E(ELEC)=72.713 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1545.565 E(kin)=7509.419 temperature=501.149 | | Etotal =-9054.985 grad(E)=35.698 E(BOND)=2448.531 E(ANGL)=2088.841 | | E(DIHE)=1602.148 E(IMPR)=169.315 E(VDW )=705.157 E(ELEC)=-16137.214 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=54.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=407.562 E(kin)=67.858 temperature=4.529 | | Etotal =415.691 grad(E)=0.737 E(BOND)=80.089 E(ANGL)=68.091 | | E(DIHE)=100.506 E(IMPR)=15.993 E(VDW )=97.544 E(ELEC)=315.722 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=10.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2287.556 E(kin)=7456.674 temperature=497.629 | | Etotal =-9744.231 grad(E)=34.689 E(BOND)=2347.427 E(ANGL)=2117.556 | | E(DIHE)=1514.154 E(IMPR)=175.467 E(VDW )=717.892 E(ELEC)=-16667.549 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=44.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.929 E(kin)=7498.088 temperature=500.393 | | Etotal =-9760.018 grad(E)=34.687 E(BOND)=2348.651 E(ANGL)=2062.080 | | E(DIHE)=1515.650 E(IMPR)=190.741 E(VDW )=730.041 E(ELEC)=-16663.837 | | E(HARM)=0.000 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=46.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.109 E(kin)=50.222 temperature=3.352 | | Etotal =53.599 grad(E)=0.383 E(BOND)=38.840 E(ANGL)=41.657 | | E(DIHE)=7.712 E(IMPR)=5.538 E(VDW )=38.184 E(ELEC)=34.878 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1617.202 E(kin)=7508.286 temperature=501.073 | | Etotal =-9125.488 grad(E)=35.597 E(BOND)=2438.543 E(ANGL)=2086.165 | | E(DIHE)=1593.498 E(IMPR)=171.457 E(VDW )=707.645 E(ELEC)=-16189.876 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=53.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=442.415 E(kin)=66.393 temperature=4.431 | | Etotal =447.820 grad(E)=0.772 E(BOND)=82.592 E(ANGL)=66.413 | | E(DIHE)=98.847 E(IMPR)=16.571 E(VDW )=93.621 E(ELEC)=338.813 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=10.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2214.040 E(kin)=7423.438 temperature=495.411 | | Etotal =-9637.477 grad(E)=35.343 E(BOND)=2404.833 E(ANGL)=2113.299 | | E(DIHE)=1561.877 E(IMPR)=190.078 E(VDW )=634.422 E(ELEC)=-16600.262 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=44.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.241 E(kin)=7484.261 temperature=499.470 | | Etotal =-9765.502 grad(E)=34.749 E(BOND)=2348.125 E(ANGL)=2067.612 | | E(DIHE)=1534.197 E(IMPR)=177.140 E(VDW )=684.606 E(ELEC)=-16638.787 | | E(HARM)=0.000 E(CDIH)=13.699 E(NCS )=0.000 E(NOE )=47.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.159 E(kin)=51.760 temperature=3.454 | | Etotal =67.178 grad(E)=0.341 E(BOND)=31.688 E(ANGL)=38.096 | | E(DIHE)=10.786 E(IMPR)=6.507 E(VDW )=21.835 E(ELEC)=32.435 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=8.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1677.569 E(kin)=7506.102 temperature=500.927 | | Etotal =-9183.671 grad(E)=35.520 E(BOND)=2430.323 E(ANGL)=2084.478 | | E(DIHE)=1588.107 E(IMPR)=171.974 E(VDW )=705.551 E(ELEC)=-16230.686 | | E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=53.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=463.162 E(kin)=65.563 temperature=4.375 | | Etotal =465.376 grad(E)=0.782 E(BOND)=83.476 E(ANGL)=64.576 | | E(DIHE)=95.831 E(IMPR)=16.004 E(VDW )=89.751 E(ELEC)=348.006 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2290.205 E(kin)=7524.498 temperature=502.155 | | Etotal =-9814.702 grad(E)=34.713 E(BOND)=2288.868 E(ANGL)=2133.963 | | E(DIHE)=1556.826 E(IMPR)=197.210 E(VDW )=694.373 E(ELEC)=-16756.424 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=55.635 | | 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)=-2227.371 E(kin)=7503.268 temperature=500.738 | | Etotal =-9730.639 grad(E)=34.794 E(BOND)=2346.287 E(ANGL)=2092.809 | | E(DIHE)=1554.149 E(IMPR)=189.933 E(VDW )=614.954 E(ELEC)=-16601.430 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=59.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.097 E(kin)=50.660 temperature=3.381 | | Etotal =68.471 grad(E)=0.433 E(BOND)=40.834 E(ANGL)=40.057 | | E(DIHE)=4.629 E(IMPR)=6.513 E(VDW )=41.801 E(ELEC)=83.623 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=6.394 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1723.386 E(kin)=7505.866 temperature=500.912 | | Etotal =-9229.252 grad(E)=35.459 E(BOND)=2423.320 E(ANGL)=2085.172 | | E(DIHE)=1585.277 E(IMPR)=173.471 E(VDW )=698.001 E(ELEC)=-16261.582 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=53.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=468.886 E(kin)=64.458 temperature=4.302 | | Etotal =470.926 grad(E)=0.785 E(BOND)=84.060 E(ANGL)=62.941 | | E(DIHE)=92.240 E(IMPR)=16.216 E(VDW )=90.314 E(ELEC)=349.426 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=9.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2437.623 E(kin)=7440.217 temperature=496.530 | | Etotal =-9877.841 grad(E)=34.633 E(BOND)=2355.161 E(ANGL)=2063.022 | | E(DIHE)=1531.700 E(IMPR)=182.615 E(VDW )=646.364 E(ELEC)=-16718.071 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=53.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.360 E(kin)=7508.105 temperature=501.061 | | Etotal =-9924.465 grad(E)=34.529 E(BOND)=2319.750 E(ANGL)=2057.814 | | E(DIHE)=1549.922 E(IMPR)=189.354 E(VDW )=669.720 E(ELEC)=-16776.021 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=52.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.155 E(kin)=44.213 temperature=2.951 | | Etotal =47.236 grad(E)=0.289 E(BOND)=34.096 E(ANGL)=22.976 | | E(DIHE)=15.881 E(IMPR)=6.775 E(VDW )=23.762 E(ELEC)=36.466 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=5.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1776.691 E(kin)=7506.038 temperature=500.923 | | Etotal =-9282.730 grad(E)=35.388 E(BOND)=2415.353 E(ANGL)=2083.068 | | E(DIHE)=1582.558 E(IMPR)=174.692 E(VDW )=695.826 E(ELEC)=-16301.154 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=53.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=487.044 E(kin)=63.134 temperature=4.213 | | Etotal =489.083 grad(E)=0.798 E(BOND)=85.869 E(ANGL)=61.242 | | E(DIHE)=89.229 E(IMPR)=16.254 E(VDW )=87.347 E(ELEC)=362.767 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=9.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2454.153 E(kin)=7447.466 temperature=497.014 | | Etotal =-9901.619 grad(E)=35.141 E(BOND)=2370.698 E(ANGL)=2086.729 | | E(DIHE)=1517.165 E(IMPR)=175.850 E(VDW )=649.342 E(ELEC)=-16785.410 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=68.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.419 E(kin)=7495.625 temperature=500.228 | | Etotal =-9934.044 grad(E)=34.604 E(BOND)=2329.331 E(ANGL)=2088.999 | | E(DIHE)=1521.038 E(IMPR)=180.864 E(VDW )=635.672 E(ELEC)=-16765.469 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=59.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.782 E(kin)=37.148 temperature=2.479 | | Etotal =44.954 grad(E)=0.193 E(BOND)=27.168 E(ANGL)=18.347 | | E(DIHE)=8.035 E(IMPR)=6.201 E(VDW )=18.300 E(ELEC)=19.420 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=11.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1823.958 E(kin)=7505.294 temperature=500.873 | | Etotal =-9329.252 grad(E)=35.332 E(BOND)=2409.209 E(ANGL)=2083.491 | | E(DIHE)=1578.163 E(IMPR)=175.133 E(VDW )=691.529 E(ELEC)=-16334.319 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=54.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=499.370 E(kin)=61.701 temperature=4.118 | | Etotal =500.397 grad(E)=0.797 E(BOND)=85.967 E(ANGL)=59.238 | | E(DIHE)=87.457 E(IMPR)=15.830 E(VDW )=85.723 E(ELEC)=369.495 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=9.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2531.382 E(kin)=7449.789 temperature=497.169 | | Etotal =-9981.171 grad(E)=35.182 E(BOND)=2338.165 E(ANGL)=2063.339 | | E(DIHE)=1530.614 E(IMPR)=177.158 E(VDW )=644.958 E(ELEC)=-16797.532 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=49.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.400 E(kin)=7501.727 temperature=500.635 | | Etotal =-9986.127 grad(E)=34.672 E(BOND)=2316.396 E(ANGL)=2054.511 | | E(DIHE)=1520.853 E(IMPR)=181.334 E(VDW )=638.551 E(ELEC)=-16762.439 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=50.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.349 E(kin)=37.177 temperature=2.481 | | Etotal =51.732 grad(E)=0.279 E(BOND)=29.426 E(ANGL)=29.218 | | E(DIHE)=8.995 E(IMPR)=3.848 E(VDW )=21.706 E(ELEC)=40.008 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=9.599 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1867.987 E(kin)=7505.057 temperature=500.858 | | Etotal =-9373.044 grad(E)=35.288 E(BOND)=2403.021 E(ANGL)=2081.559 | | E(DIHE)=1574.343 E(IMPR)=175.547 E(VDW )=687.997 E(ELEC)=-16362.861 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=53.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=509.867 E(kin)=60.383 temperature=4.030 | | Etotal =510.618 grad(E)=0.790 E(BOND)=86.553 E(ANGL)=58.175 | | E(DIHE)=85.724 E(IMPR)=15.403 E(VDW )=84.051 E(ELEC)=372.741 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=9.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2576.245 E(kin)=7395.323 temperature=493.534 | | Etotal =-9971.568 grad(E)=35.143 E(BOND)=2330.074 E(ANGL)=2051.877 | | E(DIHE)=1568.170 E(IMPR)=185.444 E(VDW )=726.931 E(ELEC)=-16899.923 | | E(HARM)=0.000 E(CDIH)=28.257 E(NCS )=0.000 E(NOE )=37.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.132 E(kin)=7496.752 temperature=500.303 | | Etotal =-10056.885 grad(E)=34.643 E(BOND)=2310.345 E(ANGL)=2038.756 | | E(DIHE)=1548.455 E(IMPR)=171.118 E(VDW )=673.858 E(ELEC)=-16868.655 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=54.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.901 E(kin)=42.227 temperature=2.818 | | Etotal =42.683 grad(E)=0.316 E(BOND)=32.514 E(ANGL)=28.996 | | E(DIHE)=9.122 E(IMPR)=7.725 E(VDW )=22.782 E(ELEC)=36.965 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1911.246 E(kin)=7504.538 temperature=500.823 | | Etotal =-9415.784 grad(E)=35.248 E(BOND)=2397.229 E(ANGL)=2078.884 | | E(DIHE)=1572.725 E(IMPR)=175.270 E(VDW )=687.113 E(ELEC)=-16394.473 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=53.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=521.340 E(kin)=59.445 temperature=3.967 | | Etotal =521.488 grad(E)=0.785 E(BOND)=87.135 E(ANGL)=57.730 | | E(DIHE)=83.270 E(IMPR)=15.077 E(VDW )=81.653 E(ELEC)=381.219 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=9.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2590.654 E(kin)=7478.162 temperature=499.063 | | Etotal =-10068.816 grad(E)=34.682 E(BOND)=2302.746 E(ANGL)=2005.545 | | E(DIHE)=1520.420 E(IMPR)=168.017 E(VDW )=611.738 E(ELEC)=-16752.321 | | E(HARM)=0.000 E(CDIH)=22.590 E(NCS )=0.000 E(NOE )=52.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.727 E(kin)=7494.557 temperature=500.157 | | Etotal =-10066.284 grad(E)=34.617 E(BOND)=2310.735 E(ANGL)=2049.342 | | E(DIHE)=1530.306 E(IMPR)=174.995 E(VDW )=674.815 E(ELEC)=-16867.136 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=45.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.644 E(kin)=35.096 temperature=2.342 | | Etotal =38.229 grad(E)=0.199 E(BOND)=29.635 E(ANGL)=32.969 | | E(DIHE)=11.623 E(IMPR)=6.889 E(VDW )=41.831 E(ELEC)=42.815 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=8.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1950.098 E(kin)=7503.950 temperature=500.784 | | Etotal =-9454.049 grad(E)=35.210 E(BOND)=2392.141 E(ANGL)=2077.146 | | E(DIHE)=1570.229 E(IMPR)=175.254 E(VDW )=686.390 E(ELEC)=-16422.277 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=53.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=529.133 E(kin)=58.342 temperature=3.894 | | Etotal =528.645 grad(E)=0.777 E(BOND)=87.245 E(ANGL)=56.999 | | E(DIHE)=81.446 E(IMPR)=14.722 E(VDW )=79.914 E(ELEC)=386.336 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=9.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2453.546 E(kin)=7443.064 temperature=496.720 | | Etotal =-9896.610 grad(E)=34.510 E(BOND)=2336.192 E(ANGL)=2030.843 | | E(DIHE)=1491.823 E(IMPR)=182.619 E(VDW )=572.072 E(ELEC)=-16591.813 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=66.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.439 E(kin)=7474.281 temperature=498.804 | | Etotal =-9993.720 grad(E)=34.648 E(BOND)=2323.085 E(ANGL)=2024.710 | | E(DIHE)=1513.591 E(IMPR)=169.872 E(VDW )=607.149 E(ELEC)=-16697.882 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=52.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.772 E(kin)=51.272 temperature=3.422 | | Etotal =61.974 grad(E)=0.363 E(BOND)=42.281 E(ANGL)=27.858 | | E(DIHE)=8.390 E(IMPR)=11.282 E(VDW )=19.802 E(ELEC)=48.196 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1981.728 E(kin)=7502.302 temperature=500.674 | | Etotal =-9484.030 grad(E)=35.179 E(BOND)=2388.305 E(ANGL)=2074.233 | | E(DIHE)=1567.083 E(IMPR)=174.955 E(VDW )=681.988 E(ELEC)=-16437.588 | | E(HARM)=0.000 E(CDIH)=13.708 E(NCS )=0.000 E(NOE )=53.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=530.572 E(kin)=58.369 temperature=3.895 | | Etotal =528.615 grad(E)=0.771 E(BOND)=86.824 E(ANGL)=57.060 | | E(DIHE)=80.232 E(IMPR)=14.604 E(VDW )=79.892 E(ELEC)=380.891 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=9.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2520.428 E(kin)=7518.477 temperature=501.753 | | Etotal =-10038.906 grad(E)=34.806 E(BOND)=2329.401 E(ANGL)=2023.555 | | E(DIHE)=1475.695 E(IMPR)=177.102 E(VDW )=620.693 E(ELEC)=-16731.310 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=52.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.246 E(kin)=7503.411 temperature=500.748 | | Etotal =-9979.657 grad(E)=34.651 E(BOND)=2323.548 E(ANGL)=2067.407 | | E(DIHE)=1493.229 E(IMPR)=180.175 E(VDW )=608.781 E(ELEC)=-16714.342 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=47.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.139 E(kin)=42.227 temperature=2.818 | | Etotal =66.035 grad(E)=0.296 E(BOND)=39.203 E(ANGL)=28.723 | | E(DIHE)=9.318 E(IMPR)=2.770 E(VDW )=28.239 E(ELEC)=80.352 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=9.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2007.755 E(kin)=7502.360 temperature=500.678 | | Etotal =-9510.116 grad(E)=35.151 E(BOND)=2384.896 E(ANGL)=2073.874 | | E(DIHE)=1563.196 E(IMPR)=175.230 E(VDW )=678.135 E(ELEC)=-16452.154 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=52.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=528.225 E(kin)=57.633 temperature=3.846 | | Etotal =526.502 grad(E)=0.763 E(BOND)=86.207 E(ANGL)=55.948 | | E(DIHE)=79.843 E(IMPR)=14.277 E(VDW )=79.724 E(ELEC)=376.299 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=9.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2496.662 E(kin)=7464.582 temperature=498.156 | | Etotal =-9961.243 grad(E)=34.722 E(BOND)=2309.776 E(ANGL)=2054.348 | | E(DIHE)=1464.462 E(IMPR)=169.643 E(VDW )=439.866 E(ELEC)=-16471.826 | | E(HARM)=0.000 E(CDIH)=16.808 E(NCS )=0.000 E(NOE )=55.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2505.237 E(kin)=7488.002 temperature=499.719 | | Etotal =-9993.239 grad(E)=34.526 E(BOND)=2302.222 E(ANGL)=2075.901 | | E(DIHE)=1482.532 E(IMPR)=168.620 E(VDW )=496.717 E(ELEC)=-16580.722 | | E(HARM)=0.000 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=48.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.022 E(kin)=48.508 temperature=3.237 | | Etotal =55.629 grad(E)=0.332 E(BOND)=45.164 E(ANGL)=27.753 | | E(DIHE)=6.706 E(IMPR)=6.067 E(VDW )=54.888 E(ELEC)=85.849 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=7.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2032.629 E(kin)=7501.643 temperature=500.630 | | Etotal =-9534.272 grad(E)=35.120 E(BOND)=2380.763 E(ANGL)=2073.975 | | E(DIHE)=1559.163 E(IMPR)=174.899 E(VDW )=669.064 E(ELEC)=-16458.582 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=52.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=526.188 E(kin)=57.297 temperature=3.824 | | Etotal =524.010 grad(E)=0.760 E(BOND)=86.526 E(ANGL)=54.885 | | E(DIHE)=79.797 E(IMPR)=14.055 E(VDW )=88.046 E(ELEC)=368.341 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=9.745 | | 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 593615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2567.806 E(kin)=7439.367 temperature=496.474 | | Etotal =-10007.173 grad(E)=34.735 E(BOND)=2277.487 E(ANGL)=2065.506 | | E(DIHE)=1504.973 E(IMPR)=171.352 E(VDW )=492.644 E(ELEC)=-16586.258 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=54.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2498.074 E(kin)=7500.404 temperature=500.547 | | Etotal =-9998.478 grad(E)=34.569 E(BOND)=2312.120 E(ANGL)=2046.842 | | E(DIHE)=1492.664 E(IMPR)=174.268 E(VDW )=517.371 E(ELEC)=-16607.987 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=53.096 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.801 E(kin)=39.816 temperature=2.657 | | Etotal =54.601 grad(E)=0.249 E(BOND)=38.959 E(ANGL)=45.218 | | E(DIHE)=11.360 E(IMPR)=2.834 E(VDW )=46.317 E(ELEC)=55.040 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=7.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2054.794 E(kin)=7501.584 temperature=500.626 | | Etotal =-9556.377 grad(E)=35.094 E(BOND)=2377.494 E(ANGL)=2072.683 | | E(DIHE)=1555.996 E(IMPR)=174.869 E(VDW )=661.840 E(ELEC)=-16465.697 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=52.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=523.038 E(kin)=56.588 temperature=3.776 | | Etotal =520.985 grad(E)=0.752 E(BOND)=86.117 E(ANGL)=54.770 | | E(DIHE)=79.190 E(IMPR)=13.731 E(VDW )=92.351 E(ELEC)=361.069 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=9.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2450.577 E(kin)=7456.122 temperature=497.592 | | Etotal =-9906.699 grad(E)=34.944 E(BOND)=2321.914 E(ANGL)=2092.816 | | E(DIHE)=1474.374 E(IMPR)=167.079 E(VDW )=536.775 E(ELEC)=-16557.864 | | E(HARM)=0.000 E(CDIH)=8.718 E(NCS )=0.000 E(NOE )=49.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2508.802 E(kin)=7478.370 temperature=499.077 | | Etotal =-9987.171 grad(E)=34.509 E(BOND)=2307.079 E(ANGL)=2021.517 | | E(DIHE)=1497.339 E(IMPR)=172.345 E(VDW )=519.031 E(ELEC)=-16571.789 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=54.122 | | 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)=27.326 E(kin)=37.949 temperature=2.533 | | Etotal =48.902 grad(E)=0.349 E(BOND)=39.036 E(ANGL)=35.319 | | E(DIHE)=9.301 E(IMPR)=6.952 E(VDW )=24.821 E(ELEC)=46.982 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=4.422 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2075.430 E(kin)=7500.528 temperature=500.555 | | Etotal =-9575.959 grad(E)=35.067 E(BOND)=2374.293 E(ANGL)=2070.358 | | E(DIHE)=1553.330 E(IMPR)=174.754 E(VDW )=655.349 E(ELEC)=-16470.519 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=52.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=519.722 E(kin)=56.084 temperature=3.743 | | Etotal =516.961 grad(E)=0.749 E(BOND)=85.811 E(ANGL)=55.079 | | E(DIHE)=78.353 E(IMPR)=13.507 E(VDW )=95.152 E(ELEC)=353.601 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=9.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2546.013 E(kin)=7444.904 temperature=496.843 | | Etotal =-9990.916 grad(E)=34.814 E(BOND)=2265.089 E(ANGL)=2140.872 | | E(DIHE)=1469.428 E(IMPR)=158.832 E(VDW )=598.581 E(ELEC)=-16694.199 | | E(HARM)=0.000 E(CDIH)=14.833 E(NCS )=0.000 E(NOE )=55.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.887 E(kin)=7504.021 temperature=500.788 | | Etotal =-10045.908 grad(E)=34.480 E(BOND)=2306.038 E(ANGL)=2072.457 | | E(DIHE)=1474.912 E(IMPR)=164.528 E(VDW )=488.646 E(ELEC)=-16616.542 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=50.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.000 E(kin)=43.879 temperature=2.928 | | Etotal =60.792 grad(E)=0.342 E(BOND)=31.418 E(ANGL)=34.150 | | E(DIHE)=6.482 E(IMPR)=5.583 E(VDW )=44.724 E(ELEC)=49.398 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=8.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2095.711 E(kin)=7500.680 temperature=500.565 | | Etotal =-9596.391 grad(E)=35.042 E(BOND)=2371.326 E(ANGL)=2070.449 | | E(DIHE)=1549.920 E(IMPR)=174.310 E(VDW )=648.101 E(ELEC)=-16476.868 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=52.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=517.250 E(kin)=55.614 temperature=3.711 | | Etotal =514.757 grad(E)=0.746 E(BOND)=85.323 E(ANGL)=54.338 | | E(DIHE)=78.293 E(IMPR)=13.425 E(VDW )=99.514 E(ELEC)=347.261 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=9.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2399.543 E(kin)=7471.555 temperature=498.622 | | Etotal =-9871.098 grad(E)=34.742 E(BOND)=2300.296 E(ANGL)=2062.719 | | E(DIHE)=1485.519 E(IMPR)=171.188 E(VDW )=417.690 E(ELEC)=-16363.004 | | E(HARM)=0.000 E(CDIH)=11.382 E(NCS )=0.000 E(NOE )=43.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2479.526 E(kin)=7474.286 temperature=498.804 | | Etotal =-9953.812 grad(E)=34.576 E(BOND)=2312.325 E(ANGL)=2067.281 | | E(DIHE)=1480.824 E(IMPR)=168.953 E(VDW )=487.545 E(ELEC)=-16536.836 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=52.370 | | 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)=39.753 E(kin)=36.958 temperature=2.466 | | Etotal =55.880 grad(E)=0.248 E(BOND)=41.003 E(ANGL)=38.222 | | E(DIHE)=8.681 E(IMPR)=3.473 E(VDW )=66.655 E(ELEC)=86.474 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=7.475 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2111.703 E(kin)=7499.580 temperature=500.492 | | Etotal =-9611.284 grad(E)=35.022 E(BOND)=2368.867 E(ANGL)=2070.317 | | E(DIHE)=1547.041 E(IMPR)=174.086 E(VDW )=641.411 E(ELEC)=-16479.367 | | E(HARM)=0.000 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=52.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=512.199 E(kin)=55.216 temperature=3.685 | | Etotal =509.083 grad(E)=0.738 E(BOND)=84.768 E(ANGL)=53.767 | | E(DIHE)=77.899 E(IMPR)=13.204 E(VDW )=103.464 E(ELEC)=340.618 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=9.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2296.957 E(kin)=7535.995 temperature=502.922 | | Etotal =-9832.951 grad(E)=35.076 E(BOND)=2347.858 E(ANGL)=2058.496 | | E(DIHE)=1452.643 E(IMPR)=184.063 E(VDW )=463.747 E(ELEC)=-16398.903 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=47.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.912 E(kin)=7483.587 temperature=499.425 | | Etotal =-9809.499 grad(E)=34.689 E(BOND)=2317.123 E(ANGL)=2092.429 | | E(DIHE)=1464.554 E(IMPR)=174.724 E(VDW )=420.652 E(ELEC)=-16349.719 | | E(HARM)=0.000 E(CDIH)=17.297 E(NCS )=0.000 E(NOE )=53.443 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.397 E(kin)=62.210 temperature=4.152 | | Etotal =64.851 grad(E)=0.322 E(BOND)=38.525 E(ANGL)=38.738 | | E(DIHE)=9.560 E(IMPR)=8.580 E(VDW )=31.300 E(ELEC)=23.890 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=7.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2120.272 E(kin)=7498.941 temperature=500.449 | | Etotal =-9619.212 grad(E)=35.009 E(BOND)=2366.798 E(ANGL)=2071.201 | | E(DIHE)=1543.742 E(IMPR)=174.112 E(VDW )=632.581 E(ELEC)=-16474.181 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=52.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=503.668 E(kin)=55.601 temperature=3.711 | | Etotal =500.475 grad(E)=0.728 E(BOND)=84.026 E(ANGL)=53.423 | | E(DIHE)=78.041 E(IMPR)=13.052 E(VDW )=110.396 E(ELEC)=334.736 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=9.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2308.465 E(kin)=7451.898 temperature=497.310 | | Etotal =-9760.362 grad(E)=34.948 E(BOND)=2320.562 E(ANGL)=2119.207 | | E(DIHE)=1498.800 E(IMPR)=173.274 E(VDW )=595.080 E(ELEC)=-16536.851 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=48.600 | | 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)=-2359.989 E(kin)=7490.529 temperature=499.888 | | Etotal =-9850.518 grad(E)=34.676 E(BOND)=2321.718 E(ANGL)=2081.959 | | E(DIHE)=1467.770 E(IMPR)=172.588 E(VDW )=490.183 E(ELEC)=-16453.141 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=52.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.652 E(kin)=51.924 temperature=3.465 | | Etotal =60.348 grad(E)=0.494 E(BOND)=40.194 E(ANGL)=33.441 | | E(DIHE)=18.162 E(IMPR)=5.335 E(VDW )=50.608 E(ELEC)=41.293 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=7.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2129.492 E(kin)=7498.617 temperature=500.428 | | Etotal =-9628.109 grad(E)=34.996 E(BOND)=2365.064 E(ANGL)=2071.615 | | E(DIHE)=1540.820 E(IMPR)=174.053 E(VDW )=627.104 E(ELEC)=-16473.372 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=52.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=496.054 E(kin)=55.487 temperature=3.703 | | Etotal =492.910 grad(E)=0.724 E(BOND)=83.224 E(ANGL)=52.835 | | E(DIHE)=77.989 E(IMPR)=12.844 E(VDW )=112.102 E(ELEC)=328.360 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=9.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2448.682 E(kin)=7484.336 temperature=499.475 | | Etotal =-9933.018 grad(E)=34.690 E(BOND)=2375.445 E(ANGL)=2022.085 | | E(DIHE)=1465.607 E(IMPR)=153.090 E(VDW )=441.642 E(ELEC)=-16444.142 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=41.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2375.519 E(kin)=7510.882 temperature=501.246 | | Etotal =-9886.401 grad(E)=34.713 E(BOND)=2319.578 E(ANGL)=2069.201 | | E(DIHE)=1478.530 E(IMPR)=168.042 E(VDW )=515.324 E(ELEC)=-16503.751 | | E(HARM)=0.000 E(CDIH)=14.546 E(NCS )=0.000 E(NOE )=52.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.370 E(kin)=52.505 temperature=3.504 | | Etotal =74.756 grad(E)=0.438 E(BOND)=40.257 E(ANGL)=46.458 | | E(DIHE)=8.267 E(IMPR)=7.306 E(VDW )=35.343 E(ELEC)=32.049 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=5.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2138.604 E(kin)=7499.071 temperature=500.458 | | Etotal =-9637.675 grad(E)=34.986 E(BOND)=2363.379 E(ANGL)=2071.526 | | E(DIHE)=1538.513 E(IMPR)=173.831 E(VDW )=622.964 E(ELEC)=-16474.497 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=52.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=489.097 E(kin)=55.428 temperature=3.699 | | Etotal =486.362 grad(E)=0.717 E(BOND)=82.483 E(ANGL)=52.615 | | E(DIHE)=77.446 E(IMPR)=12.733 E(VDW )=112.220 E(ELEC)=322.332 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=9.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2483.286 E(kin)=7512.453 temperature=501.351 | | Etotal =-9995.739 grad(E)=34.049 E(BOND)=2319.265 E(ANGL)=2031.294 | | E(DIHE)=1459.465 E(IMPR)=173.668 E(VDW )=432.719 E(ELEC)=-16463.502 | | E(HARM)=0.000 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=39.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.257 E(kin)=7495.262 temperature=500.204 | | Etotal =-9942.520 grad(E)=34.583 E(BOND)=2309.972 E(ANGL)=2061.493 | | E(DIHE)=1472.038 E(IMPR)=161.752 E(VDW )=425.357 E(ELEC)=-16434.952 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=48.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.911 E(kin)=50.450 temperature=3.367 | | Etotal =57.747 grad(E)=0.492 E(BOND)=50.071 E(ANGL)=44.024 | | E(DIHE)=8.162 E(IMPR)=6.066 E(VDW )=10.909 E(ELEC)=31.668 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=5.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2149.627 E(kin)=7498.935 temperature=500.449 | | Etotal =-9648.562 grad(E)=34.971 E(BOND)=2361.472 E(ANGL)=2071.167 | | E(DIHE)=1536.139 E(IMPR)=173.399 E(VDW )=615.907 E(ELEC)=-16473.084 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=52.563 | | E(COUP)=0.000 E(CARB)=0.000 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)=483.702 E(kin)=55.263 temperature=3.688 | | Etotal =481.061 grad(E)=0.714 E(BOND)=82.148 E(ANGL)=52.365 | | E(DIHE)=77.060 E(IMPR)=12.754 E(VDW )=116.158 E(ELEC)=316.666 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=9.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2430.286 E(kin)=7463.605 temperature=498.091 | | Etotal =-9893.891 grad(E)=34.262 E(BOND)=2298.528 E(ANGL)=2108.261 | | E(DIHE)=1464.734 E(IMPR)=174.509 E(VDW )=461.007 E(ELEC)=-16474.567 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=61.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2399.026 E(kin)=7484.762 temperature=499.503 | | Etotal =-9883.787 grad(E)=34.633 E(BOND)=2321.478 E(ANGL)=2074.667 | | E(DIHE)=1474.953 E(IMPR)=170.613 E(VDW )=495.923 E(ELEC)=-16491.572 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=54.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.084 E(kin)=46.584 temperature=3.109 | | Etotal =45.855 grad(E)=0.262 E(BOND)=41.726 E(ANGL)=46.769 | | E(DIHE)=7.331 E(IMPR)=2.501 E(VDW )=26.910 E(ELEC)=46.768 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=8.111 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2158.227 E(kin)=7498.447 temperature=500.416 | | Etotal =-9656.674 grad(E)=34.960 E(BOND)=2360.093 E(ANGL)=2071.288 | | E(DIHE)=1534.029 E(IMPR)=173.303 E(VDW )=611.769 E(ELEC)=-16473.722 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=52.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=477.497 E(kin)=55.047 temperature=3.674 | | Etotal =474.715 grad(E)=0.706 E(BOND)=81.418 E(ANGL)=52.186 | | E(DIHE)=76.551 E(IMPR)=12.552 E(VDW )=116.326 E(ELEC)=311.297 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=9.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2311.560 E(kin)=7490.710 temperature=499.900 | | Etotal =-9802.270 grad(E)=34.919 E(BOND)=2378.290 E(ANGL)=2107.539 | | E(DIHE)=1469.680 E(IMPR)=162.387 E(VDW )=426.203 E(ELEC)=-16414.848 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=51.464 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2368.518 E(kin)=7479.712 temperature=499.166 | | Etotal =-9848.230 grad(E)=34.682 E(BOND)=2317.474 E(ANGL)=2102.272 | | E(DIHE)=1462.042 E(IMPR)=167.754 E(VDW )=459.297 E(ELEC)=-16426.637 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=56.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.001 E(kin)=47.334 temperature=3.159 | | Etotal =68.274 grad(E)=0.282 E(BOND)=43.262 E(ANGL)=30.365 | | E(DIHE)=5.671 E(IMPR)=5.412 E(VDW )=13.967 E(ELEC)=54.530 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=6.601 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2165.237 E(kin)=7497.822 temperature=500.375 | | Etotal =-9663.059 grad(E)=34.950 E(BOND)=2358.672 E(ANGL)=2072.321 | | E(DIHE)=1531.629 E(IMPR)=173.118 E(VDW )=606.687 E(ELEC)=-16472.152 | | E(HARM)=0.000 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=52.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=471.079 E(kin)=54.910 temperature=3.665 | | Etotal =468.167 grad(E)=0.698 E(BOND)=80.801 E(ANGL)=51.907 | | E(DIHE)=76.372 E(IMPR)=12.420 E(VDW )=117.627 E(ELEC)=306.344 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=8.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2354.099 E(kin)=7571.223 temperature=505.273 | | Etotal =-9925.322 grad(E)=34.455 E(BOND)=2237.496 E(ANGL)=2062.385 | | E(DIHE)=1485.939 E(IMPR)=144.061 E(VDW )=483.421 E(ELEC)=-16406.558 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=59.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.071 E(kin)=7499.223 temperature=500.468 | | Etotal =-9869.294 grad(E)=34.675 E(BOND)=2313.311 E(ANGL)=2064.856 | | E(DIHE)=1481.904 E(IMPR)=147.361 E(VDW )=442.496 E(ELEC)=-16387.463 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=55.836 | | 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)=21.193 E(kin)=46.751 temperature=3.120 | | Etotal =42.000 grad(E)=0.169 E(BOND)=43.213 E(ANGL)=36.998 | | E(DIHE)=13.655 E(IMPR)=9.566 E(VDW )=31.137 E(ELEC)=28.160 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=6.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2171.844 E(kin)=7497.867 temperature=500.378 | | Etotal =-9669.712 grad(E)=34.942 E(BOND)=2357.209 E(ANGL)=2072.080 | | E(DIHE)=1530.025 E(IMPR)=172.287 E(VDW )=601.390 E(ELEC)=-16469.421 | | E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=52.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=464.845 E(kin)=54.667 temperature=3.648 | | Etotal =462.055 grad(E)=0.689 E(BOND)=80.266 E(ANGL)=51.510 | | E(DIHE)=75.682 E(IMPR)=13.151 E(VDW )=119.427 E(ELEC)=301.776 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=8.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2269.448 E(kin)=7579.816 temperature=505.847 | | Etotal =-9849.263 grad(E)=34.657 E(BOND)=2308.926 E(ANGL)=2039.016 | | E(DIHE)=1496.092 E(IMPR)=163.039 E(VDW )=511.417 E(ELEC)=-16425.236 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=46.242 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2304.038 E(kin)=7482.192 temperature=499.332 | | Etotal =-9786.230 grad(E)=34.765 E(BOND)=2327.409 E(ANGL)=2054.434 | | E(DIHE)=1483.838 E(IMPR)=154.745 E(VDW )=486.759 E(ELEC)=-16357.794 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=51.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.238 E(kin)=50.246 temperature=3.353 | | Etotal =64.690 grad(E)=0.276 E(BOND)=47.495 E(ANGL)=32.728 | | E(DIHE)=10.285 E(IMPR)=7.011 E(VDW )=12.227 E(ELEC)=36.996 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2175.975 E(kin)=7497.378 temperature=500.345 | | Etotal =-9673.353 grad(E)=34.936 E(BOND)=2356.277 E(ANGL)=2071.529 | | E(DIHE)=1528.582 E(IMPR)=171.739 E(VDW )=597.808 E(ELEC)=-16465.932 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=52.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=458.188 E(kin)=54.602 temperature=3.644 | | Etotal =455.373 grad(E)=0.681 E(BOND)=79.616 E(ANGL)=51.120 | | E(DIHE)=74.944 E(IMPR)=13.356 E(VDW )=119.245 E(ELEC)=297.729 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=8.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2356.823 E(kin)=7488.153 temperature=499.729 | | Etotal =-9844.977 grad(E)=34.570 E(BOND)=2279.790 E(ANGL)=2041.189 | | E(DIHE)=1476.845 E(IMPR)=148.257 E(VDW )=424.998 E(ELEC)=-16299.573 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=71.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2336.275 E(kin)=7500.765 temperature=500.571 | | Etotal =-9837.039 grad(E)=34.710 E(BOND)=2319.126 E(ANGL)=2061.787 | | E(DIHE)=1495.284 E(IMPR)=153.977 E(VDW )=416.910 E(ELEC)=-16343.170 | | E(HARM)=0.000 E(CDIH)=11.481 E(NCS )=0.000 E(NOE )=47.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.399 E(kin)=49.988 temperature=3.336 | | Etotal =55.355 grad(E)=0.235 E(BOND)=40.863 E(ANGL)=34.666 | | E(DIHE)=12.450 E(IMPR)=7.381 E(VDW )=45.888 E(ELEC)=45.086 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2180.833 E(kin)=7497.480 temperature=500.352 | | Etotal =-9678.313 grad(E)=34.929 E(BOND)=2355.152 E(ANGL)=2071.233 | | E(DIHE)=1527.573 E(IMPR)=171.201 E(VDW )=592.326 E(ELEC)=-16462.212 | | E(HARM)=0.000 E(CDIH)=13.747 E(NCS )=0.000 E(NOE )=52.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=452.071 E(kin)=54.471 temperature=3.635 | | Etotal =449.401 grad(E)=0.673 E(BOND)=78.980 E(ANGL)=50.728 | | E(DIHE)=74.052 E(IMPR)=13.561 E(VDW )=121.713 E(ELEC)=294.043 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=8.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2195.380 E(kin)=7551.480 temperature=503.956 | | Etotal =-9746.860 grad(E)=34.783 E(BOND)=2302.716 E(ANGL)=2036.597 | | E(DIHE)=1468.799 E(IMPR)=166.154 E(VDW )=366.946 E(ELEC)=-16155.352 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=53.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.012 E(kin)=7473.930 temperature=498.780 | | Etotal =-9683.942 grad(E)=34.892 E(BOND)=2329.931 E(ANGL)=2058.743 | | E(DIHE)=1475.118 E(IMPR)=156.146 E(VDW )=375.581 E(ELEC)=-16144.092 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=50.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.358 E(kin)=57.523 temperature=3.839 | | Etotal =68.571 grad(E)=0.246 E(BOND)=42.816 E(ANGL)=32.180 | | E(DIHE)=5.380 E(IMPR)=4.761 E(VDW )=29.348 E(ELEC)=55.451 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=8.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2181.691 E(kin)=7496.788 temperature=500.306 | | Etotal =-9678.479 grad(E)=34.928 E(BOND)=2354.410 E(ANGL)=2070.866 | | E(DIHE)=1526.030 E(IMPR)=170.758 E(VDW )=585.952 E(ELEC)=-16452.856 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=52.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=445.554 E(kin)=54.708 temperature=3.651 | | Etotal =442.900 grad(E)=0.664 E(BOND)=78.271 E(ANGL)=50.324 | | E(DIHE)=73.497 E(IMPR)=13.625 E(VDW )=125.478 E(ELEC)=294.784 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=8.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2205.931 E(kin)=7460.801 temperature=497.904 | | Etotal =-9666.733 grad(E)=35.075 E(BOND)=2296.514 E(ANGL)=2013.954 | | E(DIHE)=1474.204 E(IMPR)=157.475 E(VDW )=427.605 E(ELEC)=-16099.596 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=49.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.898 E(kin)=7491.502 temperature=499.953 | | Etotal =-9749.400 grad(E)=34.903 E(BOND)=2321.229 E(ANGL)=2031.206 | | E(DIHE)=1477.489 E(IMPR)=161.803 E(VDW )=360.578 E(ELEC)=-16162.938 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=46.403 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.754 E(kin)=56.230 temperature=3.753 | | Etotal =61.879 grad(E)=0.394 E(BOND)=36.955 E(ANGL)=36.763 | | E(DIHE)=5.267 E(IMPR)=8.727 E(VDW )=36.538 E(ELEC)=25.234 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=3.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2183.868 E(kin)=7496.636 temperature=500.296 | | Etotal =-9680.505 grad(E)=34.927 E(BOND)=2353.462 E(ANGL)=2069.733 | | E(DIHE)=1524.643 E(IMPR)=170.502 E(VDW )=579.512 E(ELEC)=-16444.572 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=52.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=439.352 E(kin)=54.760 temperature=3.654 | | Etotal =436.812 grad(E)=0.658 E(BOND)=77.595 E(ANGL)=50.422 | | E(DIHE)=72.895 E(IMPR)=13.592 E(VDW )=129.394 E(ELEC)=294.560 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=8.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2377.202 E(kin)=7444.505 temperature=496.817 | | Etotal =-9821.707 grad(E)=34.837 E(BOND)=2272.029 E(ANGL)=2087.258 | | E(DIHE)=1455.260 E(IMPR)=165.475 E(VDW )=541.188 E(ELEC)=-16391.445 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=34.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2253.293 E(kin)=7513.481 temperature=501.420 | | Etotal =-9766.774 grad(E)=34.902 E(BOND)=2333.585 E(ANGL)=2043.597 | | E(DIHE)=1470.390 E(IMPR)=165.787 E(VDW )=485.906 E(ELEC)=-16329.945 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=47.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.461 E(kin)=50.476 temperature=3.369 | | Etotal =86.208 grad(E)=0.362 E(BOND)=45.870 E(ANGL)=32.961 | | E(DIHE)=7.402 E(IMPR)=4.719 E(VDW )=58.063 E(ELEC)=121.808 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2185.797 E(kin)=7497.104 temperature=500.327 | | Etotal =-9682.901 grad(E)=34.927 E(BOND)=2352.910 E(ANGL)=2069.007 | | E(DIHE)=1523.136 E(IMPR)=170.371 E(VDW )=576.912 E(ELEC)=-16441.388 | | E(HARM)=0.000 E(CDIH)=13.864 E(NCS )=0.000 E(NOE )=52.287 | | 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 1800 steps ----------------------- | E(kin)+E(total)=433.486 E(kin)=54.715 temperature=3.651 | | Etotal =431.175 grad(E)=0.651 E(BOND)=76.960 E(ANGL)=50.204 | | E(DIHE)=72.437 E(IMPR)=13.447 E(VDW )=128.872 E(ELEC)=291.758 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=8.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2230.209 E(kin)=7537.454 temperature=503.020 | | Etotal =-9767.664 grad(E)=34.704 E(BOND)=2262.490 E(ANGL)=2116.084 | | E(DIHE)=1456.396 E(IMPR)=164.350 E(VDW )=406.255 E(ELEC)=-16221.708 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=40.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.928 E(kin)=7476.125 temperature=498.927 | | Etotal =-9727.053 grad(E)=34.870 E(BOND)=2328.808 E(ANGL)=2069.604 | | E(DIHE)=1466.922 E(IMPR)=165.510 E(VDW )=454.649 E(ELEC)=-16274.536 | | E(HARM)=0.000 E(CDIH)=13.973 E(NCS )=0.000 E(NOE )=48.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.779 E(kin)=47.951 temperature=3.200 | | Etotal =41.466 grad(E)=0.167 E(BOND)=32.344 E(ANGL)=35.887 | | E(DIHE)=8.596 E(IMPR)=3.878 E(VDW )=47.266 E(ELEC)=67.188 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=7.816 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2187.557 E(kin)=7496.537 temperature=500.289 | | Etotal =-9684.095 grad(E)=34.925 E(BOND)=2352.258 E(ANGL)=2069.023 | | E(DIHE)=1521.617 E(IMPR)=170.240 E(VDW )=573.608 E(ELEC)=-16436.879 | | E(HARM)=0.000 E(CDIH)=13.867 E(NCS )=0.000 E(NOE )=52.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=427.771 E(kin)=54.649 temperature=3.647 | | Etotal =425.423 grad(E)=0.643 E(BOND)=76.199 E(ANGL)=49.871 | | E(DIHE)=72.044 E(IMPR)=13.303 E(VDW )=128.890 E(ELEC)=289.268 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=8.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2148.408 E(kin)=7502.197 temperature=500.667 | | Etotal =-9650.605 grad(E)=34.831 E(BOND)=2328.134 E(ANGL)=2058.897 | | E(DIHE)=1483.409 E(IMPR)=147.524 E(VDW )=423.991 E(ELEC)=-16156.281 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=50.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.184 E(kin)=7481.647 temperature=499.295 | | Etotal =-9691.832 grad(E)=34.837 E(BOND)=2320.460 E(ANGL)=2054.754 | | E(DIHE)=1481.391 E(IMPR)=162.993 E(VDW )=378.331 E(ELEC)=-16157.873 | | E(HARM)=0.000 E(CDIH)=13.100 E(NCS )=0.000 E(NOE )=55.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.957 E(kin)=44.057 temperature=2.940 | | Etotal =52.672 grad(E)=0.161 E(BOND)=34.207 E(ANGL)=28.233 | | E(DIHE)=11.518 E(IMPR)=4.745 E(VDW )=29.256 E(ELEC)=38.225 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=7.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2188.153 E(kin)=7496.146 temperature=500.263 | | Etotal =-9684.298 grad(E)=34.923 E(BOND)=2351.422 E(ANGL)=2068.648 | | E(DIHE)=1520.558 E(IMPR)=170.049 E(VDW )=568.469 E(ELEC)=-16429.536 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=52.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=422.148 E(kin)=54.449 temperature=3.634 | | Etotal =419.877 grad(E)=0.635 E(BOND)=75.566 E(ANGL)=49.476 | | E(DIHE)=71.406 E(IMPR)=13.200 E(VDW )=131.053 E(ELEC)=288.976 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=8.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2280.002 E(kin)=7538.760 temperature=503.107 | | Etotal =-9818.763 grad(E)=34.861 E(BOND)=2345.352 E(ANGL)=2123.780 | | E(DIHE)=1461.238 E(IMPR)=163.627 E(VDW )=461.101 E(ELEC)=-16439.570 | | E(HARM)=0.000 E(CDIH)=18.203 E(NCS )=0.000 E(NOE )=47.507 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.532 E(kin)=7510.193 temperature=501.200 | | Etotal =-9711.725 grad(E)=34.839 E(BOND)=2326.189 E(ANGL)=2061.962 | | E(DIHE)=1481.196 E(IMPR)=156.243 E(VDW )=416.847 E(ELEC)=-16214.513 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=46.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.048 E(kin)=38.079 temperature=2.541 | | Etotal =64.246 grad(E)=0.298 E(BOND)=45.390 E(ANGL)=40.421 | | E(DIHE)=10.149 E(IMPR)=7.833 E(VDW )=43.424 E(ELEC)=92.584 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2188.496 E(kin)=7496.506 temperature=500.287 | | Etotal =-9685.001 grad(E)=34.921 E(BOND)=2350.775 E(ANGL)=2068.476 | | E(DIHE)=1519.549 E(IMPR)=169.695 E(VDW )=564.581 E(ELEC)=-16424.023 | | E(HARM)=0.000 E(CDIH)=13.852 E(NCS )=0.000 E(NOE )=52.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=416.772 E(kin)=54.137 temperature=3.613 | | Etotal =414.610 grad(E)=0.629 E(BOND)=75.050 E(ANGL)=49.276 | | E(DIHE)=70.777 E(IMPR)=13.271 E(VDW )=131.747 E(ELEC)=287.647 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=8.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2407.244 E(kin)=7499.461 temperature=500.484 | | Etotal =-9906.705 grad(E)=34.636 E(BOND)=2342.371 E(ANGL)=2043.301 | | E(DIHE)=1492.421 E(IMPR)=176.846 E(VDW )=547.962 E(ELEC)=-16560.482 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=39.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2380.149 E(kin)=7506.730 temperature=500.969 | | Etotal =-9886.879 grad(E)=34.703 E(BOND)=2318.236 E(ANGL)=2054.033 | | E(DIHE)=1488.407 E(IMPR)=174.036 E(VDW )=513.331 E(ELEC)=-16500.401 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=53.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.762 E(kin)=57.829 temperature=3.859 | | Etotal =57.079 grad(E)=0.271 E(BOND)=36.971 E(ANGL)=38.457 | | E(DIHE)=11.310 E(IMPR)=5.395 E(VDW )=32.643 E(ELEC)=30.363 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=7.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2193.287 E(kin)=7496.761 temperature=500.304 | | Etotal =-9690.048 grad(E)=34.915 E(BOND)=2349.961 E(ANGL)=2068.115 | | E(DIHE)=1518.770 E(IMPR)=169.804 E(VDW )=563.300 E(ELEC)=-16425.932 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=52.118 | | 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 2000 steps ----------------------- | E(kin)+E(total)=412.661 E(kin)=54.256 temperature=3.621 | | Etotal =410.705 grad(E)=0.624 E(BOND)=74.509 E(ANGL)=49.086 | | E(DIHE)=70.078 E(IMPR)=13.149 E(VDW )=130.438 E(ELEC)=284.319 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=8.733 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5027 SELRPN: 0 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.01718 -0.01228 0.01173 ang. mom. [amu A/ps] : -7869.30324-173806.93857-380471.63055 kin. ener. [Kcal/mol] : 0.17519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 12436 exclusions, 4145 interactions(1-4) and 8291 GB exclusions NBONDS: found 584781 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)=-1234.486 E(kin)=7589.680 temperature=506.505 | | Etotal =-8824.166 grad(E)=34.175 E(BOND)=2301.952 E(ANGL)=2100.574 | | E(DIHE)=2487.369 E(IMPR)=247.584 E(VDW )=547.962 E(ELEC)=-16560.482 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=39.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1526.296 E(kin)=7578.302 temperature=505.746 | | Etotal =-9104.598 grad(E)=34.442 E(BOND)=2365.324 E(ANGL)=1995.514 | | E(DIHE)=2313.987 E(IMPR)=194.522 E(VDW )=436.627 E(ELEC)=-16472.721 | | E(HARM)=0.000 E(CDIH)=12.787 E(NCS )=0.000 E(NOE )=49.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1339.201 E(kin)=7530.299 temperature=502.542 | | Etotal =-8869.500 grad(E)=35.070 E(BOND)=2350.263 E(ANGL)=2104.522 | | E(DIHE)=2382.246 E(IMPR)=213.247 E(VDW )=560.362 E(ELEC)=-16546.186 | | E(HARM)=0.000 E(CDIH)=12.266 E(NCS )=0.000 E(NOE )=53.778 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.157 E(kin)=55.762 temperature=3.721 | | Etotal =121.435 grad(E)=0.409 E(BOND)=43.256 E(ANGL)=48.168 | | E(DIHE)=46.427 E(IMPR)=13.302 E(VDW )=49.011 E(ELEC)=47.954 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1408.095 E(kin)=7520.301 temperature=501.875 | | Etotal =-8928.396 grad(E)=34.680 E(BOND)=2295.538 E(ANGL)=2096.382 | | E(DIHE)=2352.297 E(IMPR)=183.556 E(VDW )=383.337 E(ELEC)=-16310.189 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=56.124 | | 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)=-1494.459 E(kin)=7475.848 temperature=498.908 | | Etotal =-8970.306 grad(E)=34.797 E(BOND)=2313.173 E(ANGL)=2074.524 | | E(DIHE)=2346.780 E(IMPR)=190.007 E(VDW )=417.781 E(ELEC)=-16379.757 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=53.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.615 E(kin)=51.744 temperature=3.453 | | Etotal =72.873 grad(E)=0.302 E(BOND)=36.483 E(ANGL)=43.748 | | E(DIHE)=14.717 E(IMPR)=4.855 E(VDW )=33.498 E(ELEC)=54.195 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1416.830 E(kin)=7503.073 temperature=500.725 | | Etotal =-8919.903 grad(E)=34.934 E(BOND)=2331.718 E(ANGL)=2089.523 | | E(DIHE)=2364.513 E(IMPR)=201.627 E(VDW )=489.072 E(ELEC)=-16462.971 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=53.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.457 E(kin)=60.288 temperature=4.023 | | Etotal =112.111 grad(E)=0.384 E(BOND)=44.102 E(ANGL)=48.394 | | E(DIHE)=38.736 E(IMPR)=15.339 E(VDW )=82.731 E(ELEC)=97.688 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1332.715 E(kin)=7386.142 temperature=492.922 | | Etotal =-8718.857 grad(E)=35.518 E(BOND)=2331.453 E(ANGL)=2217.580 | | E(DIHE)=2315.694 E(IMPR)=197.124 E(VDW )=418.917 E(ELEC)=-16267.947 | | E(HARM)=0.000 E(CDIH)=19.288 E(NCS )=0.000 E(NOE )=49.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1388.149 E(kin)=7481.395 temperature=499.278 | | Etotal =-8869.544 grad(E)=34.942 E(BOND)=2326.963 E(ANGL)=2079.657 | | E(DIHE)=2324.986 E(IMPR)=191.779 E(VDW )=377.792 E(ELEC)=-16244.436 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=57.954 | | 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)=18.074 E(kin)=49.909 temperature=3.331 | | Etotal =57.843 grad(E)=0.382 E(BOND)=36.667 E(ANGL)=48.323 | | E(DIHE)=12.182 E(IMPR)=6.586 E(VDW )=45.191 E(ELEC)=49.673 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=9.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1407.270 E(kin)=7495.847 temperature=500.243 | | Etotal =-8903.117 grad(E)=34.936 E(BOND)=2330.133 E(ANGL)=2086.234 | | E(DIHE)=2351.338 E(IMPR)=198.345 E(VDW )=451.979 E(ELEC)=-16390.126 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=54.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.385 E(kin)=57.947 temperature=3.867 | | Etotal =100.290 grad(E)=0.384 E(BOND)=41.831 E(ANGL)=48.593 | | E(DIHE)=37.376 E(IMPR)=13.888 E(VDW )=89.418 E(ELEC)=133.407 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1431.970 E(kin)=7505.098 temperature=500.860 | | Etotal =-8937.068 grad(E)=35.266 E(BOND)=2293.306 E(ANGL)=2094.218 | | E(DIHE)=2309.881 E(IMPR)=182.063 E(VDW )=403.560 E(ELEC)=-16295.495 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=60.950 | | 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)=-1399.415 E(kin)=7507.680 temperature=501.033 | | Etotal =-8907.095 grad(E)=34.982 E(BOND)=2332.343 E(ANGL)=2073.701 | | E(DIHE)=2306.826 E(IMPR)=190.634 E(VDW )=415.035 E(ELEC)=-16295.865 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=54.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.300 E(kin)=52.007 temperature=3.471 | | Etotal =70.600 grad(E)=0.415 E(BOND)=41.304 E(ANGL)=44.956 | | E(DIHE)=11.650 E(IMPR)=4.387 E(VDW )=21.582 E(ELEC)=28.448 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=3.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1405.306 E(kin)=7498.805 temperature=500.440 | | Etotal =-8904.111 grad(E)=34.948 E(BOND)=2330.686 E(ANGL)=2083.101 | | E(DIHE)=2340.210 E(IMPR)=196.417 E(VDW )=442.743 E(ELEC)=-16366.561 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=54.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.270 E(kin)=56.752 temperature=3.787 | | Etotal =93.769 grad(E)=0.392 E(BOND)=41.711 E(ANGL)=48.018 | | E(DIHE)=38.121 E(IMPR)=12.673 E(VDW )=79.806 E(ELEC)=123.354 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=6.493 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.06403 -0.05301 -0.00336 ang. mom. [amu A/ps] : 144530.36402 127986.48028-158787.40953 kin. ener. [Kcal/mol] : 2.07902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-1865.193 E(kin)=6980.725 temperature=465.866 | | Etotal =-8845.918 grad(E)=34.854 E(BOND)=2257.250 E(ANGL)=2148.599 | | E(DIHE)=2309.881 E(IMPR)=254.889 E(VDW )=403.560 E(ELEC)=-16295.495 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=60.950 | | 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 579755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2095.248 E(kin)=7108.028 temperature=474.361 | | Etotal =-9203.276 grad(E)=34.793 E(BOND)=2296.786 E(ANGL)=1986.991 | | E(DIHE)=2295.504 E(IMPR)=230.325 E(VDW )=490.074 E(ELEC)=-16562.643 | | E(HARM)=0.000 E(CDIH)=16.123 E(NCS )=0.000 E(NOE )=43.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.289 E(kin)=7148.739 temperature=477.078 | | Etotal =-9118.028 grad(E)=34.762 E(BOND)=2293.731 E(ANGL)=2000.547 | | E(DIHE)=2301.280 E(IMPR)=234.870 E(VDW )=415.696 E(ELEC)=-16435.007 | | E(HARM)=0.000 E(CDIH)=12.809 E(NCS )=0.000 E(NOE )=58.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.382 E(kin)=52.862 temperature=3.528 | | Etotal =122.439 grad(E)=0.245 E(BOND)=46.197 E(ANGL)=46.137 | | E(DIHE)=13.522 E(IMPR)=15.162 E(VDW )=32.832 E(ELEC)=78.870 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=9.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2160.124 E(kin)=7128.854 temperature=475.751 | | Etotal =-9288.979 grad(E)=34.665 E(BOND)=2292.954 E(ANGL)=1979.512 | | E(DIHE)=2322.193 E(IMPR)=255.712 E(VDW )=464.022 E(ELEC)=-16656.892 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=43.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.647 E(kin)=7126.518 temperature=475.595 | | Etotal =-9249.165 grad(E)=34.576 E(BOND)=2277.561 E(ANGL)=1982.509 | | E(DIHE)=2320.312 E(IMPR)=237.325 E(VDW )=471.260 E(ELEC)=-16606.763 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=53.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.880 E(kin)=44.619 temperature=2.978 | | Etotal =62.419 grad(E)=0.288 E(BOND)=39.549 E(ANGL)=40.341 | | E(DIHE)=15.229 E(IMPR)=11.272 E(VDW )=21.450 E(ELEC)=35.703 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2045.968 E(kin)=7137.628 temperature=476.337 | | Etotal =-9183.597 grad(E)=34.669 E(BOND)=2285.646 E(ANGL)=1991.528 | | E(DIHE)=2310.796 E(IMPR)=236.098 E(VDW )=443.478 E(ELEC)=-16520.885 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=55.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.881 E(kin)=50.161 temperature=3.348 | | Etotal =117.230 grad(E)=0.283 E(BOND)=43.755 E(ANGL)=44.265 | | E(DIHE)=17.261 E(IMPR)=13.415 E(VDW )=39.254 E(ELEC)=105.464 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=7.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2169.277 E(kin)=7153.040 temperature=477.365 | | Etotal =-9322.317 grad(E)=34.287 E(BOND)=2238.602 E(ANGL)=1992.656 | | E(DIHE)=2302.779 E(IMPR)=224.318 E(VDW )=512.572 E(ELEC)=-16655.748 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=45.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2170.273 E(kin)=7118.737 temperature=475.076 | | Etotal =-9289.010 grad(E)=34.497 E(BOND)=2265.269 E(ANGL)=1975.295 | | E(DIHE)=2302.215 E(IMPR)=236.893 E(VDW )=492.635 E(ELEC)=-16624.099 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=48.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.284 E(kin)=37.682 temperature=2.515 | | Etotal =42.135 grad(E)=0.306 E(BOND)=41.002 E(ANGL)=39.058 | | E(DIHE)=5.738 E(IMPR)=8.552 E(VDW )=29.415 E(ELEC)=42.722 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=5.374 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2087.403 E(kin)=7131.331 temperature=475.917 | | Etotal =-9218.734 grad(E)=34.612 E(BOND)=2278.854 E(ANGL)=1986.117 | | E(DIHE)=2307.936 E(IMPR)=236.363 E(VDW )=459.864 E(ELEC)=-16555.290 | | E(HARM)=0.000 E(CDIH)=14.233 E(NCS )=0.000 E(NOE )=53.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.792 E(kin)=47.223 temperature=3.151 | | Etotal =110.558 grad(E)=0.302 E(BOND)=43.921 E(ANGL)=43.282 | | E(DIHE)=15.032 E(IMPR)=12.021 E(VDW )=43.042 E(ELEC)=101.936 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=7.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2251.115 E(kin)=7204.177 temperature=480.778 | | Etotal =-9455.292 grad(E)=34.143 E(BOND)=2257.519 E(ANGL)=1910.203 | | E(DIHE)=2309.912 E(IMPR)=247.559 E(VDW )=538.956 E(ELEC)=-16771.677 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=38.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.202 E(kin)=7128.778 temperature=475.746 | | Etotal =-9345.979 grad(E)=34.509 E(BOND)=2271.097 E(ANGL)=1974.609 | | E(DIHE)=2320.706 E(IMPR)=236.600 E(VDW )=548.055 E(ELEC)=-16755.916 | | E(HARM)=0.000 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=45.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.593 E(kin)=44.213 temperature=2.951 | | Etotal =56.199 grad(E)=0.306 E(BOND)=44.711 E(ANGL)=36.439 | | E(DIHE)=12.250 E(IMPR)=9.364 E(VDW )=17.280 E(ELEC)=41.495 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=8.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2119.853 E(kin)=7130.693 temperature=475.874 | | Etotal =-9250.546 grad(E)=34.586 E(BOND)=2276.915 E(ANGL)=1983.240 | | E(DIHE)=2311.129 E(IMPR)=236.422 E(VDW )=481.912 E(ELEC)=-16605.446 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=51.277 | | 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)=113.432 E(kin)=46.502 temperature=3.103 | | Etotal =113.986 grad(E)=0.306 E(BOND)=44.247 E(ANGL)=41.974 | | E(DIHE)=15.413 E(IMPR)=11.415 E(VDW )=54.060 E(ELEC)=125.581 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=8.802 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.06352 -0.01428 0.06403 ang. mom. [amu A/ps] : 116137.36874 108005.95258 116591.39805 kin. ener. [Kcal/mol] : 2.50457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-2586.810 E(kin)=6756.308 temperature=450.889 | | Etotal =-9343.118 grad(E)=33.765 E(BOND)=2220.172 E(ANGL)=1960.699 | | E(DIHE)=2309.912 E(IMPR)=346.583 E(VDW )=538.956 E(ELEC)=-16771.677 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=38.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2796.996 E(kin)=6785.961 temperature=452.868 | | Etotal =-9582.957 grad(E)=33.071 E(BOND)=2175.475 E(ANGL)=1869.442 | | E(DIHE)=2298.802 E(IMPR)=248.728 E(VDW )=386.351 E(ELEC)=-16618.998 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=42.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2739.471 E(kin)=6768.643 temperature=451.712 | | Etotal =-9508.114 grad(E)=33.396 E(BOND)=2187.469 E(ANGL)=1888.234 | | E(DIHE)=2305.784 E(IMPR)=272.161 E(VDW )=452.443 E(ELEC)=-16678.493 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=52.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.383 E(kin)=43.772 temperature=2.921 | | Etotal =69.764 grad(E)=0.188 E(BOND)=36.156 E(ANGL)=41.825 | | E(DIHE)=14.426 E(IMPR)=27.014 E(VDW )=51.390 E(ELEC)=49.527 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=8.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2873.774 E(kin)=6781.850 temperature=452.594 | | Etotal =-9655.623 grad(E)=33.316 E(BOND)=2191.647 E(ANGL)=1829.906 | | E(DIHE)=2282.733 E(IMPR)=266.440 E(VDW )=447.736 E(ELEC)=-16733.618 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=48.125 | | 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)=-2834.892 E(kin)=6753.467 temperature=450.699 | | Etotal =-9588.359 grad(E)=33.255 E(BOND)=2174.241 E(ANGL)=1862.932 | | E(DIHE)=2287.678 E(IMPR)=258.788 E(VDW )=438.303 E(ELEC)=-16671.562 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=47.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.329 E(kin)=31.734 temperature=2.118 | | Etotal =34.745 grad(E)=0.175 E(BOND)=38.603 E(ANGL)=29.019 | | E(DIHE)=5.671 E(IMPR)=7.174 E(VDW )=33.314 E(ELEC)=44.954 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2787.182 E(kin)=6761.055 temperature=451.206 | | Etotal =-9548.236 grad(E)=33.326 E(BOND)=2180.855 E(ANGL)=1875.583 | | E(DIHE)=2296.731 E(IMPR)=265.475 E(VDW )=445.373 E(ELEC)=-16675.027 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=50.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=72.877 E(kin)=38.975 temperature=2.601 | | Etotal =68.168 grad(E)=0.195 E(BOND)=37.980 E(ANGL)=38.154 | | E(DIHE)=14.216 E(IMPR)=20.864 E(VDW )=43.879 E(ELEC)=47.423 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=7.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3053.433 E(kin)=6715.055 temperature=448.136 | | Etotal =-9768.488 grad(E)=33.137 E(BOND)=2158.535 E(ANGL)=1811.062 | | E(DIHE)=2295.344 E(IMPR)=240.796 E(VDW )=486.836 E(ELEC)=-16827.070 | | E(HARM)=0.000 E(CDIH)=10.199 E(NCS )=0.000 E(NOE )=55.810 | | 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)=-3003.451 E(kin)=6763.327 temperature=451.357 | | Etotal =-9766.778 grad(E)=33.051 E(BOND)=2160.742 E(ANGL)=1826.999 | | E(DIHE)=2294.589 E(IMPR)=250.402 E(VDW )=494.743 E(ELEC)=-16861.978 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=55.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.568 E(kin)=40.327 temperature=2.691 | | Etotal =42.566 grad(E)=0.145 E(BOND)=29.376 E(ANGL)=36.681 | | E(DIHE)=11.954 E(IMPR)=7.268 E(VDW )=26.516 E(ELEC)=44.700 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2859.271 E(kin)=6761.812 temperature=451.256 | | Etotal =-9621.084 grad(E)=33.234 E(BOND)=2174.151 E(ANGL)=1859.388 | | E(DIHE)=2296.017 E(IMPR)=260.450 E(VDW )=461.830 E(ELEC)=-16737.344 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=51.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.068 E(kin)=39.445 temperature=2.632 | | Etotal =119.647 grad(E)=0.221 E(BOND)=36.595 E(ANGL)=44.085 | | E(DIHE)=13.542 E(IMPR)=18.929 E(VDW )=45.383 E(ELEC)=99.660 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=7.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3042.658 E(kin)=6786.413 temperature=452.898 | | Etotal =-9829.071 grad(E)=32.885 E(BOND)=2104.098 E(ANGL)=1813.690 | | E(DIHE)=2277.330 E(IMPR)=243.422 E(VDW )=462.176 E(ELEC)=-16795.765 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=57.530 | | 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)=-3048.283 E(kin)=6743.470 temperature=450.032 | | Etotal =-9791.752 grad(E)=33.013 E(BOND)=2154.785 E(ANGL)=1838.102 | | E(DIHE)=2287.706 E(IMPR)=243.456 E(VDW )=463.686 E(ELEC)=-16848.311 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=57.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.131 E(kin)=36.855 temperature=2.460 | | Etotal =38.314 grad(E)=0.137 E(BOND)=29.919 E(ANGL)=23.813 | | E(DIHE)=8.095 E(IMPR)=7.597 E(VDW )=25.503 E(ELEC)=26.794 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=8.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2906.524 E(kin)=6757.227 temperature=450.950 | | Etotal =-9663.751 grad(E)=33.179 E(BOND)=2169.309 E(ANGL)=1854.067 | | E(DIHE)=2293.939 E(IMPR)=256.202 E(VDW )=462.294 E(ELEC)=-16765.086 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=53.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.353 E(kin)=39.618 temperature=2.644 | | Etotal =128.705 grad(E)=0.225 E(BOND)=36.035 E(ANGL)=41.041 | | E(DIHE)=12.918 E(IMPR)=18.366 E(VDW )=41.327 E(ELEC)=99.686 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.04179 -0.03394 -0.05210 ang. mom. [amu A/ps] :-104839.08474 -58925.99154 -51455.61030 kin. ener. [Kcal/mol] : 1.68584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-3362.883 E(kin)=6355.713 temperature=424.155 | | Etotal =-9718.597 grad(E)=32.574 E(BOND)=2068.369 E(ANGL)=1862.525 | | E(DIHE)=2277.330 E(IMPR)=340.791 E(VDW )=462.176 E(ELEC)=-16795.765 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=57.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3696.891 E(kin)=6421.193 temperature=428.525 | | Etotal =-10118.084 grad(E)=32.180 E(BOND)=2062.350 E(ANGL)=1738.503 | | E(DIHE)=2272.802 E(IMPR)=275.056 E(VDW )=427.620 E(ELEC)=-16960.091 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=53.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3525.924 E(kin)=6411.331 temperature=427.867 | | Etotal =-9937.255 grad(E)=32.441 E(BOND)=2117.721 E(ANGL)=1765.360 | | E(DIHE)=2275.847 E(IMPR)=282.494 E(VDW )=438.590 E(ELEC)=-16884.563 | | E(HARM)=0.000 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=54.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.858 E(kin)=39.619 temperature=2.644 | | Etotal =129.086 grad(E)=0.216 E(BOND)=28.676 E(ANGL)=31.111 | | E(DIHE)=9.313 E(IMPR)=24.664 E(VDW )=17.829 E(ELEC)=70.445 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=7.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3748.498 E(kin)=6416.759 temperature=428.229 | | Etotal =-10165.256 grad(E)=32.342 E(BOND)=2092.264 E(ANGL)=1750.839 | | E(DIHE)=2297.774 E(IMPR)=266.789 E(VDW )=594.251 E(ELEC)=-17225.549 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=43.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3701.158 E(kin)=6375.242 temperature=425.458 | | Etotal =-10076.399 grad(E)=32.271 E(BOND)=2099.949 E(ANGL)=1745.101 | | E(DIHE)=2293.477 E(IMPR)=271.990 E(VDW )=523.511 E(ELEC)=-17072.035 | | E(HARM)=0.000 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=51.099 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.278 E(kin)=30.777 temperature=2.054 | | Etotal =39.849 grad(E)=0.124 E(BOND)=33.913 E(ANGL)=28.820 | | E(DIHE)=11.034 E(IMPR)=10.679 E(VDW )=68.091 E(ELEC)=91.377 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3613.541 E(kin)=6393.286 temperature=426.662 | | Etotal =-10006.827 grad(E)=32.356 E(BOND)=2108.835 E(ANGL)=1755.230 | | E(DIHE)=2284.662 E(IMPR)=277.242 E(VDW )=481.051 E(ELEC)=-16978.299 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=53.047 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.631 E(kin)=39.800 temperature=2.656 | | Etotal =118.177 grad(E)=0.196 E(BOND)=32.637 E(ANGL)=31.652 | | E(DIHE)=13.489 E(IMPR)=19.717 E(VDW )=65.422 E(ELEC)=124.268 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3807.556 E(kin)=6353.679 temperature=424.019 | | Etotal =-10161.234 grad(E)=32.169 E(BOND)=2124.960 E(ANGL)=1727.026 | | E(DIHE)=2300.911 E(IMPR)=258.973 E(VDW )=531.803 E(ELEC)=-17167.790 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=51.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3803.876 E(kin)=6373.914 temperature=425.370 | | Etotal =-10177.790 grad(E)=32.124 E(BOND)=2100.641 E(ANGL)=1720.494 | | E(DIHE)=2281.706 E(IMPR)=278.265 E(VDW )=584.601 E(ELEC)=-17203.935 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=47.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.006 E(kin)=27.452 temperature=1.832 | | Etotal =25.272 grad(E)=0.173 E(BOND)=33.243 E(ANGL)=29.504 | | E(DIHE)=9.720 E(IMPR)=9.565 E(VDW )=25.412 E(ELEC)=26.821 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=4.003 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3676.986 E(kin)=6386.829 temperature=426.231 | | Etotal =-10063.815 grad(E)=32.279 E(BOND)=2106.104 E(ANGL)=1743.652 | | E(DIHE)=2283.676 E(IMPR)=277.583 E(VDW )=515.568 E(ELEC)=-17053.511 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=51.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.876 E(kin)=37.291 temperature=2.489 | | Etotal =126.565 grad(E)=0.218 E(BOND)=33.067 E(ANGL)=35.017 | | E(DIHE)=12.439 E(IMPR)=17.027 E(VDW )=73.834 E(ELEC)=147.812 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=6.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3799.792 E(kin)=6363.271 temperature=424.659 | | Etotal =-10163.063 grad(E)=32.398 E(BOND)=2078.476 E(ANGL)=1790.415 | | E(DIHE)=2315.233 E(IMPR)=269.790 E(VDW )=537.168 E(ELEC)=-17212.036 | | E(HARM)=0.000 E(CDIH)=10.405 E(NCS )=0.000 E(NOE )=47.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3728.325 E(kin)=6368.238 temperature=424.991 | | Etotal =-10096.563 grad(E)=32.198 E(BOND)=2099.108 E(ANGL)=1737.279 | | E(DIHE)=2312.338 E(IMPR)=268.337 E(VDW )=557.981 E(ELEC)=-17136.765 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=55.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.088 E(kin)=48.102 temperature=3.210 | | Etotal =59.684 grad(E)=0.234 E(BOND)=36.730 E(ANGL)=27.397 | | E(DIHE)=6.900 E(IMPR)=8.938 E(VDW )=43.674 E(ELEC)=54.638 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=3.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3689.821 E(kin)=6382.181 temperature=425.921 | | Etotal =-10072.002 grad(E)=32.259 E(BOND)=2104.355 E(ANGL)=1742.058 | | E(DIHE)=2290.842 E(IMPR)=275.271 E(VDW )=526.171 E(ELEC)=-17074.325 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=52.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.588 E(kin)=41.064 temperature=2.740 | | Etotal =114.480 grad(E)=0.225 E(BOND)=34.154 E(ANGL)=33.390 | | E(DIHE)=16.792 E(IMPR)=15.919 E(VDW )=70.019 E(ELEC)=135.765 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.01094 -0.01887 -0.02145 ang. mom. [amu A/ps] : 145469.47386 25224.47052 -80603.41014 kin. ener. [Kcal/mol] : 0.28116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-3922.309 E(kin)=6112.524 temperature=407.925 | | Etotal =-10034.834 grad(E)=32.218 E(BOND)=2048.814 E(ANGL)=1840.391 | | E(DIHE)=2315.233 E(IMPR)=377.706 E(VDW )=537.168 E(ELEC)=-17212.036 | | E(HARM)=0.000 E(CDIH)=10.405 E(NCS )=0.000 E(NOE )=47.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4386.627 E(kin)=5989.721 temperature=399.730 | | Etotal =-10376.348 grad(E)=31.686 E(BOND)=2066.766 E(ANGL)=1674.389 | | E(DIHE)=2313.704 E(IMPR)=259.498 E(VDW )=562.776 E(ELEC)=-17304.693 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=44.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4249.084 E(kin)=6048.384 temperature=403.645 | | Etotal =-10297.468 grad(E)=31.656 E(BOND)=2039.430 E(ANGL)=1691.379 | | E(DIHE)=2316.376 E(IMPR)=296.461 E(VDW )=529.486 E(ELEC)=-17232.033 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=51.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.751 E(kin)=56.417 temperature=3.765 | | Etotal =98.339 grad(E)=0.264 E(BOND)=45.082 E(ANGL)=52.642 | | E(DIHE)=11.648 E(IMPR)=22.614 E(VDW )=24.246 E(ELEC)=45.232 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=5.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4550.677 E(kin)=6030.549 temperature=402.455 | | Etotal =-10581.226 grad(E)=31.193 E(BOND)=2015.941 E(ANGL)=1641.255 | | E(DIHE)=2284.723 E(IMPR)=254.749 E(VDW )=650.877 E(ELEC)=-17490.056 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=47.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4475.781 E(kin)=6014.316 temperature=401.371 | | Etotal =-10490.097 grad(E)=31.349 E(BOND)=2020.392 E(ANGL)=1646.715 | | E(DIHE)=2307.969 E(IMPR)=274.297 E(VDW )=575.948 E(ELEC)=-17374.134 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=48.122 | | 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)=42.471 E(kin)=36.188 temperature=2.415 | | Etotal =52.124 grad(E)=0.252 E(BOND)=42.605 E(ANGL)=25.033 | | E(DIHE)=9.982 E(IMPR)=8.475 E(VDW )=57.073 E(ELEC)=77.462 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=6.744 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4362.432 E(kin)=6031.350 temperature=402.508 | | Etotal =-10393.782 grad(E)=31.502 E(BOND)=2029.911 E(ANGL)=1669.047 | | E(DIHE)=2312.173 E(IMPR)=285.379 E(VDW )=552.717 E(ELEC)=-17303.084 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=50.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.763 E(kin)=50.363 temperature=3.361 | | Etotal =124.379 grad(E)=0.300 E(BOND)=44.882 E(ANGL)=46.879 | | E(DIHE)=11.633 E(IMPR)=20.357 E(VDW )=49.621 E(ELEC)=95.244 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4513.711 E(kin)=6056.176 temperature=404.165 | | Etotal =-10569.887 grad(E)=31.268 E(BOND)=2016.918 E(ANGL)=1627.199 | | E(DIHE)=2276.864 E(IMPR)=271.113 E(VDW )=481.418 E(ELEC)=-17293.598 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=45.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4548.572 E(kin)=5991.187 temperature=399.828 | | Etotal =-10539.759 grad(E)=31.267 E(BOND)=2004.802 E(ANGL)=1653.851 | | E(DIHE)=2284.714 E(IMPR)=277.643 E(VDW )=533.791 E(ELEC)=-17356.503 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=53.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.810 E(kin)=37.558 temperature=2.506 | | Etotal =47.758 grad(E)=0.233 E(BOND)=37.026 E(ANGL)=27.302 | | E(DIHE)=7.559 E(IMPR)=17.678 E(VDW )=51.420 E(ELEC)=85.541 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=5.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4424.479 E(kin)=6017.962 temperature=401.615 | | Etotal =-10442.441 grad(E)=31.424 E(BOND)=2021.541 E(ANGL)=1663.982 | | E(DIHE)=2303.020 E(IMPR)=282.800 E(VDW )=546.408 E(ELEC)=-17320.890 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=51.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.623 E(kin)=50.196 temperature=3.350 | | Etotal =125.734 grad(E)=0.301 E(BOND)=44.046 E(ANGL)=42.010 | | E(DIHE)=16.638 E(IMPR)=19.843 E(VDW )=51.014 E(ELEC)=95.503 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4588.831 E(kin)=6046.138 temperature=403.495 | | Etotal =-10634.970 grad(E)=31.117 E(BOND)=1954.983 E(ANGL)=1607.687 | | E(DIHE)=2302.563 E(IMPR)=293.663 E(VDW )=586.511 E(ELEC)=-17439.359 | | E(HARM)=0.000 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=50.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4557.871 E(kin)=6002.154 temperature=400.560 | | Etotal =-10560.025 grad(E)=31.229 E(BOND)=2001.890 E(ANGL)=1650.017 | | E(DIHE)=2279.235 E(IMPR)=268.646 E(VDW )=549.135 E(ELEC)=-17369.869 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=51.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.061 E(kin)=24.897 temperature=1.661 | | Etotal =28.956 grad(E)=0.159 E(BOND)=31.058 E(ANGL)=27.090 | | E(DIHE)=11.616 E(IMPR)=9.184 E(VDW )=44.035 E(ELEC)=54.381 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4457.827 E(kin)=6014.010 temperature=401.351 | | Etotal =-10471.837 grad(E)=31.375 E(BOND)=2016.629 E(ANGL)=1660.490 | | E(DIHE)=2297.073 E(IMPR)=279.262 E(VDW )=547.090 E(ELEC)=-17333.135 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=51.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.624 E(kin)=45.733 temperature=3.052 | | Etotal =121.074 grad(E)=0.285 E(BOND)=42.055 E(ANGL)=39.290 | | E(DIHE)=18.639 E(IMPR)=18.814 E(VDW )=49.376 E(ELEC)=89.609 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=6.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.06837 0.04652 0.02427 ang. mom. [amu A/ps] : 34891.39138 28155.55607-109330.32092 kin. ener. [Kcal/mol] : 2.23114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-4933.240 E(kin)=5570.275 temperature=371.738 | | Etotal =-10503.515 grad(E)=30.967 E(BOND)=1923.370 E(ANGL)=1653.289 | | E(DIHE)=2302.563 E(IMPR)=411.128 E(VDW )=586.511 E(ELEC)=-17439.359 | | E(HARM)=0.000 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=50.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5247.683 E(kin)=5647.153 temperature=376.868 | | Etotal =-10894.836 grad(E)=30.247 E(BOND)=1903.442 E(ANGL)=1496.758 | | E(DIHE)=2297.356 E(IMPR)=251.623 E(VDW )=583.070 E(ELEC)=-17491.197 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=52.302 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5141.012 E(kin)=5659.138 temperature=377.668 | | Etotal =-10800.150 grad(E)=30.263 E(BOND)=1906.957 E(ANGL)=1558.003 | | E(DIHE)=2293.588 E(IMPR)=282.029 E(VDW )=562.459 E(ELEC)=-17466.293 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=52.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.354 E(kin)=43.179 temperature=2.882 | | Etotal =75.536 grad(E)=0.281 E(BOND)=36.588 E(ANGL)=46.568 | | E(DIHE)=7.711 E(IMPR)=34.527 E(VDW )=12.543 E(ELEC)=31.686 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=4.973 | | 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 596516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5373.876 E(kin)=5635.899 temperature=376.117 | | Etotal =-11009.775 grad(E)=30.271 E(BOND)=1917.349 E(ANGL)=1543.979 | | E(DIHE)=2283.200 E(IMPR)=264.636 E(VDW )=537.416 E(ELEC)=-17619.149 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=55.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5319.939 E(kin)=5635.395 temperature=376.084 | | Etotal =-10955.334 grad(E)=30.019 E(BOND)=1889.128 E(ANGL)=1520.849 | | E(DIHE)=2287.103 E(IMPR)=263.646 E(VDW )=563.150 E(ELEC)=-17543.599 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=55.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.853 E(kin)=36.960 temperature=2.467 | | Etotal =51.725 grad(E)=0.272 E(BOND)=41.129 E(ANGL)=24.526 | | E(DIHE)=4.154 E(IMPR)=10.860 E(VDW )=13.281 E(ELEC)=44.546 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=7.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5230.475 E(kin)=5647.267 temperature=376.876 | | Etotal =-10877.742 grad(E)=30.141 E(BOND)=1898.043 E(ANGL)=1539.426 | | E(DIHE)=2290.346 E(IMPR)=272.838 E(VDW )=562.804 E(ELEC)=-17504.946 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=54.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.547 E(kin)=41.906 temperature=2.797 | | Etotal =101.050 grad(E)=0.302 E(BOND)=39.933 E(ANGL)=41.596 | | E(DIHE)=6.991 E(IMPR)=27.194 E(VDW )=12.922 E(ELEC)=54.664 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=6.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5586.679 E(kin)=5607.105 temperature=374.196 | | Etotal =-11193.784 grad(E)=29.567 E(BOND)=1887.835 E(ANGL)=1477.079 | | E(DIHE)=2313.983 E(IMPR)=253.657 E(VDW )=678.088 E(ELEC)=-17870.785 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=57.291 | | 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)=-5491.179 E(kin)=5643.351 temperature=376.615 | | Etotal =-11134.530 grad(E)=29.819 E(BOND)=1873.972 E(ANGL)=1516.443 | | E(DIHE)=2306.276 E(IMPR)=261.751 E(VDW )=625.215 E(ELEC)=-17777.698 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=51.472 | | 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)=70.100 E(kin)=36.562 temperature=2.440 | | Etotal =76.268 grad(E)=0.342 E(BOND)=37.332 E(ANGL)=35.138 | | E(DIHE)=12.528 E(IMPR)=19.302 E(VDW )=67.478 E(ELEC)=115.335 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5317.377 E(kin)=5645.961 temperature=376.789 | | Etotal =-10963.338 grad(E)=30.034 E(BOND)=1890.019 E(ANGL)=1531.765 | | E(DIHE)=2295.656 E(IMPR)=269.142 E(VDW )=583.608 E(ELEC)=-17595.863 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=53.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.176 E(kin)=40.246 temperature=2.686 | | Etotal =152.970 grad(E)=0.351 E(BOND)=40.699 E(ANGL)=41.017 | | E(DIHE)=11.887 E(IMPR)=25.387 E(VDW )=49.947 E(ELEC)=151.520 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=6.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5537.730 E(kin)=5708.733 temperature=380.978 | | Etotal =-11246.464 grad(E)=29.411 E(BOND)=1911.719 E(ANGL)=1468.263 | | E(DIHE)=2298.040 E(IMPR)=285.200 E(VDW )=632.399 E(ELEC)=-17912.801 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=56.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5547.327 E(kin)=5615.125 temperature=374.731 | | Etotal =-11162.452 grad(E)=29.782 E(BOND)=1863.312 E(ANGL)=1504.176 | | E(DIHE)=2312.411 E(IMPR)=258.654 E(VDW )=646.629 E(ELEC)=-17812.577 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=55.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.281 E(kin)=42.172 temperature=2.814 | | Etotal =43.920 grad(E)=0.365 E(BOND)=36.532 E(ANGL)=34.960 | | E(DIHE)=7.427 E(IMPR)=12.844 E(VDW )=18.982 E(ELEC)=45.860 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5374.864 E(kin)=5638.252 temperature=376.274 | | Etotal =-11013.117 grad(E)=29.971 E(BOND)=1883.342 E(ANGL)=1524.868 | | E(DIHE)=2299.845 E(IMPR)=266.520 E(VDW )=599.363 E(ELEC)=-17650.042 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=53.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.323 E(kin)=42.869 temperature=2.861 | | Etotal =159.580 grad(E)=0.371 E(BOND)=41.348 E(ANGL)=41.353 | | E(DIHE)=13.130 E(IMPR)=23.351 E(VDW )=52.017 E(ELEC)=162.943 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=6.055 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.01750 -0.01016 -0.03824 ang. mom. [amu A/ps] : 42946.28078 45623.53433 9536.01197 kin. ener. [Kcal/mol] : 0.56227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-5821.063 E(kin)=5298.926 temperature=353.629 | | Etotal =-11119.989 grad(E)=29.314 E(BOND)=1882.301 E(ANGL)=1510.076 | | E(DIHE)=2298.040 E(IMPR)=399.281 E(VDW )=632.399 E(ELEC)=-17912.801 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=56.527 | | 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 599420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6274.480 E(kin)=5265.895 temperature=351.425 | | Etotal =-11540.375 grad(E)=28.717 E(BOND)=1828.229 E(ANGL)=1427.944 | | E(DIHE)=2292.263 E(IMPR)=238.454 E(VDW )=616.580 E(ELEC)=-18009.505 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=58.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6105.515 E(kin)=5299.331 temperature=353.656 | | Etotal =-11404.846 grad(E)=29.073 E(BOND)=1811.322 E(ANGL)=1458.231 | | E(DIHE)=2300.393 E(IMPR)=276.735 E(VDW )=657.767 E(ELEC)=-17971.888 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=54.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.140 E(kin)=42.827 temperature=2.858 | | Etotal =115.409 grad(E)=0.272 E(BOND)=45.664 E(ANGL)=38.471 | | E(DIHE)=9.815 E(IMPR)=30.240 E(VDW )=26.753 E(ELEC)=79.711 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6375.467 E(kin)=5254.209 temperature=350.645 | | Etotal =-11629.676 grad(E)=28.974 E(BOND)=1824.883 E(ANGL)=1435.708 | | E(DIHE)=2277.789 E(IMPR)=249.964 E(VDW )=672.725 E(ELEC)=-18149.189 | | E(HARM)=0.000 E(CDIH)=7.389 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)=-6302.865 E(kin)=5258.045 temperature=350.901 | | Etotal =-11560.910 grad(E)=28.839 E(BOND)=1801.662 E(ANGL)=1418.216 | | E(DIHE)=2295.667 E(IMPR)=266.753 E(VDW )=691.597 E(ELEC)=-18097.026 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=54.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.821 E(kin)=26.313 temperature=1.756 | | Etotal =47.224 grad(E)=0.223 E(BOND)=44.483 E(ANGL)=25.855 | | E(DIHE)=7.964 E(IMPR)=12.490 E(VDW )=31.213 E(ELEC)=63.400 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=5.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6204.190 E(kin)=5278.688 temperature=352.279 | | Etotal =-11482.878 grad(E)=28.956 E(BOND)=1806.492 E(ANGL)=1438.224 | | E(DIHE)=2298.030 E(IMPR)=271.744 E(VDW )=674.682 E(ELEC)=-18034.457 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=54.045 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.055 E(kin)=41.102 temperature=2.743 | | Etotal =117.744 grad(E)=0.275 E(BOND)=45.336 E(ANGL)=38.400 | | E(DIHE)=9.245 E(IMPR)=23.668 E(VDW )=33.632 E(ELEC)=95.403 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=5.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6363.974 E(kin)=5247.821 temperature=350.219 | | Etotal =-11611.795 grad(E)=28.943 E(BOND)=1764.515 E(ANGL)=1452.471 | | E(DIHE)=2300.807 E(IMPR)=242.374 E(VDW )=715.751 E(ELEC)=-18148.903 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=45.495 | | 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)=-6388.465 E(kin)=5242.380 temperature=349.855 | | Etotal =-11630.845 grad(E)=28.705 E(BOND)=1780.094 E(ANGL)=1420.131 | | E(DIHE)=2287.149 E(IMPR)=256.994 E(VDW )=670.776 E(ELEC)=-18101.492 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=48.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.444 E(kin)=28.243 temperature=1.885 | | Etotal =35.019 grad(E)=0.165 E(BOND)=36.706 E(ANGL)=30.953 | | E(DIHE)=7.070 E(IMPR)=11.343 E(VDW )=52.582 E(ELEC)=48.523 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6265.615 E(kin)=5266.585 temperature=351.471 | | Etotal =-11532.200 grad(E)=28.872 E(BOND)=1797.693 E(ANGL)=1432.193 | | E(DIHE)=2294.403 E(IMPR)=266.827 E(VDW )=673.380 E(ELEC)=-18056.802 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.190 E(kin)=41.050 temperature=2.740 | | Etotal =120.485 grad(E)=0.271 E(BOND)=44.432 E(ANGL)=37.083 | | E(DIHE)=9.997 E(IMPR)=21.556 E(VDW )=40.976 E(ELEC)=88.607 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=5.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6529.526 E(kin)=5267.693 temperature=351.545 | | Etotal =-11797.219 grad(E)=28.551 E(BOND)=1770.029 E(ANGL)=1392.490 | | E(DIHE)=2267.805 E(IMPR)=290.870 E(VDW )=708.194 E(ELEC)=-18274.681 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=40.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6453.005 E(kin)=5265.926 temperature=351.427 | | Etotal =-11718.930 grad(E)=28.575 E(BOND)=1781.650 E(ANGL)=1416.265 | | E(DIHE)=2278.168 E(IMPR)=258.282 E(VDW )=692.669 E(ELEC)=-18203.722 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=48.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.802 E(kin)=33.348 temperature=2.226 | | Etotal =54.857 grad(E)=0.250 E(BOND)=35.343 E(ANGL)=27.762 | | E(DIHE)=7.628 E(IMPR)=14.592 E(VDW )=21.275 E(ELEC)=57.805 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6312.462 E(kin)=5266.420 temperature=351.460 | | Etotal =-11578.883 grad(E)=28.798 E(BOND)=1793.682 E(ANGL)=1428.211 | | E(DIHE)=2290.344 E(IMPR)=264.691 E(VDW )=678.202 E(ELEC)=-18093.532 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.748 E(kin)=39.268 temperature=2.621 | | Etotal =134.824 grad(E)=0.296 E(BOND)=42.909 E(ANGL)=35.660 | | E(DIHE)=11.787 E(IMPR)=20.382 E(VDW )=37.977 E(ELEC)=103.784 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.00515 -0.04884 0.02931 ang. mom. [amu A/ps] : -2074.43691 101027.22820-299626.97992 kin. ener. [Kcal/mol] : 0.98263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-6713.028 E(kin)=4957.451 temperature=330.840 | | Etotal =-11670.479 grad(E)=28.536 E(BOND)=1740.100 E(ANGL)=1432.811 | | E(DIHE)=2267.805 E(IMPR)=407.218 E(VDW )=708.194 E(ELEC)=-18274.681 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=40.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7138.561 E(kin)=4967.135 temperature=331.487 | | Etotal =-12105.696 grad(E)=27.456 E(BOND)=1613.211 E(ANGL)=1356.611 | | E(DIHE)=2293.695 E(IMPR)=260.578 E(VDW )=817.056 E(ELEC)=-18509.518 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=51.714 | | 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)=-6997.242 E(kin)=4922.152 temperature=328.485 | | Etotal =-11919.395 grad(E)=28.104 E(BOND)=1710.634 E(ANGL)=1397.042 | | E(DIHE)=2286.424 E(IMPR)=276.684 E(VDW )=717.324 E(ELEC)=-18368.833 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=54.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.443 E(kin)=41.985 temperature=2.802 | | Etotal =96.992 grad(E)=0.307 E(BOND)=33.009 E(ANGL)=40.885 | | E(DIHE)=8.812 E(IMPR)=34.103 E(VDW )=38.451 E(ELEC)=61.476 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7243.441 E(kin)=4893.031 temperature=326.541 | | Etotal =-12136.472 grad(E)=27.756 E(BOND)=1693.458 E(ANGL)=1354.053 | | E(DIHE)=2281.576 E(IMPR)=267.950 E(VDW )=746.038 E(ELEC)=-18551.505 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=65.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7181.616 E(kin)=4881.920 temperature=325.800 | | Etotal =-12063.536 grad(E)=27.891 E(BOND)=1694.733 E(ANGL)=1386.252 | | E(DIHE)=2281.014 E(IMPR)=261.795 E(VDW )=759.572 E(ELEC)=-18503.235 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=49.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.060 E(kin)=35.713 temperature=2.383 | | Etotal =46.748 grad(E)=0.246 E(BOND)=31.650 E(ANGL)=29.611 | | E(DIHE)=5.616 E(IMPR)=11.342 E(VDW )=34.721 E(ELEC)=33.783 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=7.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7089.429 E(kin)=4902.036 temperature=327.142 | | Etotal =-11991.465 grad(E)=27.997 E(BOND)=1702.683 E(ANGL)=1391.647 | | E(DIHE)=2283.719 E(IMPR)=269.240 E(VDW )=738.448 E(ELEC)=-18436.034 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=51.795 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.327 E(kin)=43.861 temperature=2.927 | | Etotal =104.836 grad(E)=0.298 E(BOND)=33.300 E(ANGL)=36.101 | | E(DIHE)=7.869 E(IMPR)=26.481 E(VDW )=42.287 E(ELEC)=83.524 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=8.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7417.054 E(kin)=4929.807 temperature=328.996 | | Etotal =-12346.861 grad(E)=27.138 E(BOND)=1680.083 E(ANGL)=1385.000 | | E(DIHE)=2284.193 E(IMPR)=238.581 E(VDW )=831.693 E(ELEC)=-18825.850 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=54.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7330.344 E(kin)=4891.670 temperature=326.451 | | Etotal =-12222.014 grad(E)=27.651 E(BOND)=1685.670 E(ANGL)=1362.259 | | E(DIHE)=2290.487 E(IMPR)=248.938 E(VDW )=810.201 E(ELEC)=-18679.023 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=51.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.248 E(kin)=39.762 temperature=2.654 | | Etotal =65.718 grad(E)=0.200 E(BOND)=30.773 E(ANGL)=18.275 | | E(DIHE)=5.544 E(IMPR)=10.350 E(VDW )=29.561 E(ELEC)=84.298 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=5.508 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7169.734 E(kin)=4898.581 temperature=326.912 | | Etotal =-12068.315 grad(E)=27.882 E(BOND)=1697.012 E(ANGL)=1381.851 | | E(DIHE)=2285.975 E(IMPR)=262.472 E(VDW )=762.366 E(ELEC)=-18517.030 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=51.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.006 E(kin)=42.818 temperature=2.858 | | Etotal =143.452 grad(E)=0.315 E(BOND)=33.455 E(ANGL)=34.236 | | E(DIHE)=7.855 E(IMPR)=24.389 E(VDW )=51.259 E(ELEC)=141.916 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=7.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7471.666 E(kin)=4848.397 temperature=323.563 | | Etotal =-12320.063 grad(E)=27.470 E(BOND)=1687.188 E(ANGL)=1348.451 | | E(DIHE)=2297.698 E(IMPR)=248.731 E(VDW )=788.064 E(ELEC)=-18740.143 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=45.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7470.587 E(kin)=4875.222 temperature=325.353 | | Etotal =-12345.809 grad(E)=27.447 E(BOND)=1671.917 E(ANGL)=1345.815 | | E(DIHE)=2295.768 E(IMPR)=247.116 E(VDW )=801.734 E(ELEC)=-18767.242 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=50.175 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.051 E(kin)=30.126 temperature=2.010 | | Etotal =32.467 grad(E)=0.198 E(BOND)=31.497 E(ANGL)=22.766 | | E(DIHE)=8.174 E(IMPR)=8.091 E(VDW )=39.399 E(ELEC)=48.936 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7244.947 E(kin)=4892.741 temperature=326.522 | | Etotal =-12137.688 grad(E)=27.773 E(BOND)=1690.738 E(ANGL)=1372.842 | | E(DIHE)=2288.423 E(IMPR)=258.633 E(VDW )=772.208 E(ELEC)=-18579.583 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=51.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.659 E(kin)=41.282 temperature=2.755 | | Etotal =173.596 grad(E)=0.346 E(BOND)=34.720 E(ANGL)=35.386 | | E(DIHE)=8.998 E(IMPR)=22.510 E(VDW )=51.471 E(ELEC)=165.658 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=6.946 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.00391 -0.00570 0.04213 ang. mom. [amu A/ps] : 35513.97907 204984.10897 44078.43393 kin. ener. [Kcal/mol] : 0.54760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-7733.813 E(kin)=4475.119 temperature=298.652 | | Etotal =-12208.932 grad(E)=27.515 E(BOND)=1660.863 E(ANGL)=1389.268 | | E(DIHE)=2297.698 E(IMPR)=345.371 E(VDW )=788.064 E(ELEC)=-18740.143 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=45.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8201.009 E(kin)=4490.253 temperature=299.662 | | Etotal =-12691.262 grad(E)=26.620 E(BOND)=1600.181 E(ANGL)=1264.497 | | E(DIHE)=2304.581 E(IMPR)=245.258 E(VDW )=783.169 E(ELEC)=-18952.871 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=57.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7997.040 E(kin)=4552.718 temperature=303.830 | | Etotal =-12549.758 grad(E)=26.823 E(BOND)=1624.000 E(ANGL)=1294.540 | | E(DIHE)=2306.131 E(IMPR)=250.758 E(VDW )=775.491 E(ELEC)=-18854.207 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=47.785 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.304 E(kin)=33.191 temperature=2.215 | | Etotal =141.116 grad(E)=0.263 E(BOND)=24.414 E(ANGL)=37.399 | | E(DIHE)=5.708 E(IMPR)=27.469 E(VDW )=7.798 E(ELEC)=76.707 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=4.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8271.695 E(kin)=4513.270 temperature=301.198 | | Etotal =-12784.966 grad(E)=26.419 E(BOND)=1623.668 E(ANGL)=1207.026 | | E(DIHE)=2301.679 E(IMPR)=251.886 E(VDW )=868.067 E(ELEC)=-19100.664 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=56.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8221.097 E(kin)=4504.422 temperature=300.607 | | Etotal =-12725.519 grad(E)=26.503 E(BOND)=1605.248 E(ANGL)=1241.954 | | E(DIHE)=2306.682 E(IMPR)=245.076 E(VDW )=873.093 E(ELEC)=-19055.740 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=52.142 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.482 E(kin)=28.759 temperature=1.919 | | Etotal =38.668 grad(E)=0.278 E(BOND)=19.499 E(ANGL)=28.640 | | E(DIHE)=4.913 E(IMPR)=10.558 E(VDW )=43.543 E(ELEC)=51.765 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=4.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8109.068 E(kin)=4528.570 temperature=302.219 | | Etotal =-12637.639 grad(E)=26.663 E(BOND)=1614.624 E(ANGL)=1268.247 | | E(DIHE)=2306.406 E(IMPR)=247.917 E(VDW )=824.292 E(ELEC)=-18954.973 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=49.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.007 E(kin)=39.338 temperature=2.625 | | Etotal =135.748 grad(E)=0.314 E(BOND)=24.001 E(ANGL)=42.436 | | E(DIHE)=5.332 E(IMPR)=21.002 E(VDW )=57.965 E(ELEC)=120.149 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=5.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8384.815 E(kin)=4476.740 temperature=298.760 | | Etotal =-12861.555 grad(E)=26.106 E(BOND)=1578.139 E(ANGL)=1219.510 | | E(DIHE)=2284.110 E(IMPR)=254.524 E(VDW )=935.726 E(ELEC)=-19183.555 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=42.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8347.279 E(kin)=4507.822 temperature=300.834 | | Etotal =-12855.100 grad(E)=26.327 E(BOND)=1597.142 E(ANGL)=1254.924 | | E(DIHE)=2287.702 E(IMPR)=226.869 E(VDW )=892.615 E(ELEC)=-19173.205 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=52.099 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.038 E(kin)=33.008 temperature=2.203 | | Etotal =43.389 grad(E)=0.319 E(BOND)=23.413 E(ANGL)=22.718 | | E(DIHE)=6.421 E(IMPR)=11.696 E(VDW )=16.509 E(ELEC)=34.745 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=10.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8188.472 E(kin)=4521.654 temperature=301.757 | | Etotal =-12710.126 grad(E)=26.551 E(BOND)=1608.797 E(ANGL)=1263.806 | | E(DIHE)=2300.172 E(IMPR)=240.901 E(VDW )=847.066 E(ELEC)=-19027.717 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=50.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.151 E(kin)=38.607 temperature=2.576 | | Etotal =153.040 grad(E)=0.353 E(BOND)=25.193 E(ANGL)=37.577 | | E(DIHE)=10.509 E(IMPR)=20.931 E(VDW )=58.036 E(ELEC)=143.560 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8477.714 E(kin)=4528.495 temperature=302.214 | | Etotal =-13006.209 grad(E)=25.854 E(BOND)=1566.911 E(ANGL)=1245.925 | | E(DIHE)=2278.794 E(IMPR)=237.710 E(VDW )=925.783 E(ELEC)=-19310.236 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=45.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8411.570 E(kin)=4508.039 temperature=300.849 | | Etotal =-12919.608 grad(E)=26.213 E(BOND)=1590.641 E(ANGL)=1229.362 | | E(DIHE)=2283.793 E(IMPR)=242.109 E(VDW )=962.825 E(ELEC)=-19286.361 | | E(HARM)=0.000 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=51.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.929 E(kin)=32.854 temperature=2.193 | | Etotal =59.177 grad(E)=0.231 E(BOND)=24.465 E(ANGL)=23.657 | | E(DIHE)=3.696 E(IMPR)=10.822 E(VDW )=18.857 E(ELEC)=44.409 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=11.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8244.246 E(kin)=4518.250 temperature=301.530 | | Etotal =-12762.496 grad(E)=26.467 E(BOND)=1604.258 E(ANGL)=1255.195 | | E(DIHE)=2296.077 E(IMPR)=241.203 E(VDW )=876.006 E(ELEC)=-19092.378 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=50.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.472 E(kin)=37.716 temperature=2.517 | | Etotal =163.308 grad(E)=0.358 E(BOND)=26.219 E(ANGL)=37.701 | | E(DIHE)=11.685 E(IMPR)=18.924 E(VDW )=71.607 E(ELEC)=168.800 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=8.563 | | E(COUP)=0.000 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] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.05022 0.00179 -0.00085 ang. mom. [amu A/ps] :-203568.36398 -25750.55651-204090.86973 kin. ener. [Kcal/mol] : 0.75888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-8756.693 E(kin)=4161.832 temperature=277.744 | | Etotal =-12918.525 grad(E)=26.023 E(BOND)=1543.773 E(ANGL)=1285.661 | | E(DIHE)=2278.794 E(IMPR)=308.796 E(VDW )=925.783 E(ELEC)=-19310.236 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=45.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9186.361 E(kin)=4186.130 temperature=279.366 | | Etotal =-13372.491 grad(E)=25.065 E(BOND)=1513.621 E(ANGL)=1169.657 | | E(DIHE)=2278.171 E(IMPR)=219.136 E(VDW )=964.987 E(ELEC)=-19570.817 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=46.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9000.160 E(kin)=4174.052 temperature=278.560 | | Etotal =-13174.212 grad(E)=25.617 E(BOND)=1560.397 E(ANGL)=1195.033 | | E(DIHE)=2287.259 E(IMPR)=237.503 E(VDW )=943.756 E(ELEC)=-19454.174 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=49.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.524 E(kin)=40.972 temperature=2.734 | | Etotal =130.471 grad(E)=0.252 E(BOND)=36.876 E(ANGL)=32.774 | | E(DIHE)=8.086 E(IMPR)=15.720 E(VDW )=21.723 E(ELEC)=83.956 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=4.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9245.791 E(kin)=4081.791 temperature=272.402 | | Etotal =-13327.582 grad(E)=25.300 E(BOND)=1531.015 E(ANGL)=1135.291 | | E(DIHE)=2305.435 E(IMPR)=227.407 E(VDW )=969.701 E(ELEC)=-19546.334 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=46.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9208.987 E(kin)=4125.433 temperature=275.315 | | Etotal =-13334.420 grad(E)=25.350 E(BOND)=1540.213 E(ANGL)=1155.719 | | E(DIHE)=2292.226 E(IMPR)=219.435 E(VDW )=1006.701 E(ELEC)=-19608.105 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=53.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.690 E(kin)=35.943 temperature=2.399 | | Etotal =39.371 grad(E)=0.228 E(BOND)=30.468 E(ANGL)=16.764 | | E(DIHE)=8.136 E(IMPR)=8.346 E(VDW )=24.619 E(ELEC)=22.177 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=7.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9104.573 E(kin)=4149.742 temperature=276.937 | | Etotal =-13254.316 grad(E)=25.483 E(BOND)=1550.305 E(ANGL)=1175.376 | | E(DIHE)=2289.743 E(IMPR)=228.469 E(VDW )=975.228 E(ELEC)=-19531.140 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=51.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.882 E(kin)=45.566 temperature=3.041 | | Etotal =125.312 grad(E)=0.275 E(BOND)=35.298 E(ANGL)=32.619 | | E(DIHE)=8.483 E(IMPR)=15.492 E(VDW )=39.109 E(ELEC)=98.457 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=6.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9308.585 E(kin)=4086.138 temperature=272.693 | | Etotal =-13394.724 grad(E)=25.541 E(BOND)=1496.716 E(ANGL)=1179.922 | | E(DIHE)=2291.201 E(IMPR)=242.121 E(VDW )=1001.831 E(ELEC)=-19667.357 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=52.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9248.271 E(kin)=4129.420 temperature=275.581 | | Etotal =-13377.691 grad(E)=25.327 E(BOND)=1531.805 E(ANGL)=1140.272 | | E(DIHE)=2302.481 E(IMPR)=234.591 E(VDW )=1005.788 E(ELEC)=-19647.915 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=49.910 | | 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)=28.558 E(kin)=31.607 temperature=2.109 | | Etotal =45.193 grad(E)=0.224 E(BOND)=23.737 E(ANGL)=18.254 | | E(DIHE)=7.679 E(IMPR)=8.841 E(VDW )=19.295 E(ELEC)=42.780 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9152.473 E(kin)=4142.968 temperature=276.485 | | Etotal =-13295.441 grad(E)=25.431 E(BOND)=1544.138 E(ANGL)=1163.675 | | E(DIHE)=2293.989 E(IMPR)=230.510 E(VDW )=985.415 E(ELEC)=-19570.065 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=50.872 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.907 E(kin)=42.532 temperature=2.838 | | Etotal =120.549 grad(E)=0.269 E(BOND)=33.083 E(ANGL)=33.079 | | E(DIHE)=10.183 E(IMPR)=13.942 E(VDW )=36.760 E(ELEC)=100.514 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9350.315 E(kin)=4096.194 temperature=273.364 | | Etotal =-13446.509 grad(E)=25.307 E(BOND)=1527.557 E(ANGL)=1153.290 | | E(DIHE)=2282.900 E(IMPR)=212.640 E(VDW )=1082.279 E(ELEC)=-19756.809 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=49.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9352.998 E(kin)=4125.859 temperature=275.343 | | Etotal =-13478.857 grad(E)=25.160 E(BOND)=1520.004 E(ANGL)=1135.451 | | E(DIHE)=2292.415 E(IMPR)=216.387 E(VDW )=1005.320 E(ELEC)=-19702.841 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=48.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.940 E(kin)=24.536 temperature=1.637 | | Etotal =26.890 grad(E)=0.117 E(BOND)=20.510 E(ANGL)=18.567 | | E(DIHE)=6.082 E(IMPR)=7.602 E(VDW )=44.070 E(ELEC)=37.613 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=5.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9202.604 E(kin)=4138.691 temperature=276.200 | | Etotal =-13341.295 grad(E)=25.364 E(BOND)=1538.105 E(ANGL)=1156.619 | | E(DIHE)=2293.595 E(IMPR)=226.979 E(VDW )=990.391 E(ELEC)=-19603.259 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.711 E(kin)=39.523 temperature=2.638 | | Etotal =131.862 grad(E)=0.268 E(BOND)=32.175 E(ANGL)=32.499 | | E(DIHE)=9.353 E(IMPR)=14.058 E(VDW )=39.665 E(ELEC)=106.002 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.00028 -0.00714 -0.00006 ang. mom. [amu A/ps] : -5072.97485 162605.23806-280636.76815 kin. ener. [Kcal/mol] : 0.01532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-9646.216 E(kin)=3723.070 temperature=248.463 | | Etotal =-13369.285 grad(E)=25.514 E(BOND)=1505.330 E(ANGL)=1188.393 | | E(DIHE)=2282.900 E(IMPR)=276.988 E(VDW )=1082.279 E(ELEC)=-19756.809 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=49.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10045.993 E(kin)=3717.981 temperature=248.123 | | Etotal =-13763.974 grad(E)=24.830 E(BOND)=1446.651 E(ANGL)=1128.082 | | E(DIHE)=2297.562 E(IMPR)=216.968 E(VDW )=946.157 E(ELEC)=-19854.805 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=46.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9888.713 E(kin)=3794.872 temperature=253.255 | | Etotal =-13683.585 grad(E)=24.794 E(BOND)=1478.974 E(ANGL)=1090.432 | | E(DIHE)=2291.627 E(IMPR)=217.824 E(VDW )=960.623 E(ELEC)=-19780.777 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=51.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.750 E(kin)=35.130 temperature=2.344 | | Etotal =118.936 grad(E)=0.277 E(BOND)=29.319 E(ANGL)=30.210 | | E(DIHE)=5.559 E(IMPR)=16.366 E(VDW )=54.511 E(ELEC)=30.956 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=4.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10198.957 E(kin)=3769.992 temperature=251.594 | | Etotal =-13968.949 grad(E)=24.358 E(BOND)=1460.394 E(ANGL)=1044.159 | | E(DIHE)=2273.952 E(IMPR)=214.796 E(VDW )=1043.802 E(ELEC)=-20067.425 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=57.780 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10110.762 E(kin)=3766.407 temperature=251.355 | | Etotal =-13877.169 grad(E)=24.413 E(BOND)=1459.023 E(ANGL)=1046.584 | | E(DIHE)=2289.275 E(IMPR)=214.074 E(VDW )=1004.263 E(ELEC)=-19950.121 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=54.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.456 E(kin)=30.949 temperature=2.065 | | Etotal =66.442 grad(E)=0.354 E(BOND)=30.477 E(ANGL)=23.566 | | E(DIHE)=10.194 E(IMPR)=9.434 E(VDW )=28.408 E(ELEC)=71.300 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=4.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9999.738 E(kin)=3780.640 temperature=252.305 | | Etotal =-13780.377 grad(E)=24.604 E(BOND)=1468.999 E(ANGL)=1068.508 | | E(DIHE)=2290.451 E(IMPR)=215.949 E(VDW )=982.443 E(ELEC)=-19865.449 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=53.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.288 E(kin)=36.035 temperature=2.405 | | Etotal =136.561 grad(E)=0.371 E(BOND)=31.523 E(ANGL)=34.852 | | E(DIHE)=8.294 E(IMPR)=13.489 E(VDW )=48.635 E(ELEC)=100.947 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10225.225 E(kin)=3807.570 temperature=254.102 | | Etotal =-14032.795 grad(E)=23.959 E(BOND)=1420.105 E(ANGL)=1023.221 | | E(DIHE)=2284.004 E(IMPR)=206.964 E(VDW )=1088.554 E(ELEC)=-20108.690 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=46.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10222.432 E(kin)=3749.392 temperature=250.219 | | Etotal =-13971.823 grad(E)=24.240 E(BOND)=1453.771 E(ANGL)=1040.905 | | E(DIHE)=2278.563 E(IMPR)=206.037 E(VDW )=1071.225 E(ELEC)=-20079.755 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=51.494 | | 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)=12.060 E(kin)=26.777 temperature=1.787 | | Etotal =28.972 grad(E)=0.286 E(BOND)=25.297 E(ANGL)=19.626 | | E(DIHE)=4.772 E(IMPR)=6.769 E(VDW )=33.874 E(ELEC)=35.600 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=5.787 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10073.969 E(kin)=3770.224 temperature=251.610 | | Etotal =-13844.193 grad(E)=24.483 E(BOND)=1463.923 E(ANGL)=1059.307 | | E(DIHE)=2286.488 E(IMPR)=212.645 E(VDW )=1012.037 E(ELEC)=-19936.885 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=52.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.258 E(kin)=36.355 temperature=2.426 | | Etotal =144.420 grad(E)=0.385 E(BOND)=30.452 E(ANGL)=33.279 | | E(DIHE)=9.212 E(IMPR)=12.586 E(VDW )=60.918 E(ELEC)=131.992 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10305.660 E(kin)=3758.660 temperature=250.838 | | Etotal =-14064.320 grad(E)=24.020 E(BOND)=1411.786 E(ANGL)=1061.641 | | E(DIHE)=2286.336 E(IMPR)=199.346 E(VDW )=1123.720 E(ELEC)=-20193.275 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=43.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10282.331 E(kin)=3754.960 temperature=250.591 | | Etotal =-14037.291 grad(E)=24.208 E(BOND)=1445.646 E(ANGL)=1054.434 | | E(DIHE)=2287.855 E(IMPR)=207.681 E(VDW )=1124.698 E(ELEC)=-20214.279 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=50.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.940 E(kin)=21.143 temperature=1.411 | | Etotal =21.923 grad(E)=0.150 E(BOND)=26.610 E(ANGL)=16.801 | | E(DIHE)=5.890 E(IMPR)=7.457 E(VDW )=18.642 E(ELEC)=37.369 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10126.060 E(kin)=3766.408 temperature=251.355 | | Etotal =-13892.467 grad(E)=24.414 E(BOND)=1459.354 E(ANGL)=1058.089 | | E(DIHE)=2286.830 E(IMPR)=211.404 E(VDW )=1040.202 E(ELEC)=-20006.233 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=52.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.259 E(kin)=33.863 temperature=2.260 | | Etotal =150.845 grad(E)=0.362 E(BOND)=30.580 E(ANGL)=30.094 | | E(DIHE)=8.524 E(IMPR)=11.718 E(VDW )=72.457 E(ELEC)=166.863 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=5.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.00498 -0.00475 0.00351 ang. mom. [amu A/ps] :-141802.45293-245733.89396 139747.70442 kin. ener. [Kcal/mol] : 0.01791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-10631.108 E(kin)=3355.543 temperature=223.936 | | Etotal =-13986.651 grad(E)=24.411 E(BOND)=1392.297 E(ANGL)=1097.393 | | E(DIHE)=2286.336 E(IMPR)=260.752 E(VDW )=1123.720 E(ELEC)=-20193.275 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=43.611 | | 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 631780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11057.944 E(kin)=3371.377 temperature=224.992 | | Etotal =-14429.321 grad(E)=23.489 E(BOND)=1325.159 E(ANGL)=965.901 | | E(DIHE)=2280.021 E(IMPR)=197.581 E(VDW )=1164.810 E(ELEC)=-20417.679 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=50.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10863.985 E(kin)=3424.195 temperature=228.517 | | Etotal =-14288.180 grad(E)=23.623 E(BOND)=1388.697 E(ANGL)=985.552 | | E(DIHE)=2289.587 E(IMPR)=208.543 E(VDW )=1111.882 E(ELEC)=-20328.162 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=51.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.664 E(kin)=25.454 temperature=1.699 | | Etotal =114.220 grad(E)=0.308 E(BOND)=34.170 E(ANGL)=37.352 | | E(DIHE)=4.947 E(IMPR)=9.549 E(VDW )=34.471 E(ELEC)=94.938 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=3.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11118.235 E(kin)=3378.521 temperature=225.469 | | Etotal =-14496.755 grad(E)=23.184 E(BOND)=1330.186 E(ANGL)=967.175 | | E(DIHE)=2274.157 E(IMPR)=203.223 E(VDW )=1116.659 E(ELEC)=-20442.265 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=49.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11100.381 E(kin)=3378.233 temperature=225.450 | | Etotal =-14478.613 grad(E)=23.262 E(BOND)=1374.749 E(ANGL)=948.223 | | E(DIHE)=2277.262 E(IMPR)=197.706 E(VDW )=1156.383 E(ELEC)=-20487.238 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=49.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.642 E(kin)=15.108 temperature=1.008 | | Etotal =20.039 grad(E)=0.144 E(BOND)=26.484 E(ANGL)=21.717 | | E(DIHE)=4.339 E(IMPR)=7.385 E(VDW )=20.930 E(ELEC)=38.502 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10982.183 E(kin)=3401.214 temperature=226.983 | | Etotal =-14383.397 grad(E)=23.442 E(BOND)=1381.723 E(ANGL)=966.887 | | E(DIHE)=2283.424 E(IMPR)=203.124 E(VDW )=1134.133 E(ELEC)=-20407.700 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=50.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.200 E(kin)=31.084 temperature=2.074 | | Etotal =125.659 grad(E)=0.301 E(BOND)=31.355 E(ANGL)=35.802 | | E(DIHE)=7.722 E(IMPR)=10.111 E(VDW )=36.170 E(ELEC)=107.583 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11113.684 E(kin)=3393.722 temperature=226.483 | | Etotal =-14507.406 grad(E)=23.332 E(BOND)=1349.785 E(ANGL)=965.776 | | E(DIHE)=2282.303 E(IMPR)=193.354 E(VDW )=1171.353 E(ELEC)=-20530.112 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=54.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11098.213 E(kin)=3372.334 temperature=225.056 | | Etotal =-14470.547 grad(E)=23.230 E(BOND)=1372.797 E(ANGL)=950.609 | | E(DIHE)=2280.012 E(IMPR)=202.864 E(VDW )=1170.924 E(ELEC)=-20501.683 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=48.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.082 E(kin)=18.584 temperature=1.240 | | Etotal =22.549 grad(E)=0.164 E(BOND)=26.568 E(ANGL)=18.664 | | E(DIHE)=7.032 E(IMPR)=9.607 E(VDW )=15.395 E(ELEC)=38.028 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11020.859 E(kin)=3391.587 temperature=226.341 | | Etotal =-14412.447 grad(E)=23.372 E(BOND)=1378.748 E(ANGL)=961.461 | | E(DIHE)=2282.287 E(IMPR)=203.037 E(VDW )=1146.397 E(ELEC)=-20439.028 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=49.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.265 E(kin)=30.734 temperature=2.051 | | Etotal =111.284 grad(E)=0.282 E(BOND)=30.139 E(ANGL)=32.086 | | E(DIHE)=7.670 E(IMPR)=9.946 E(VDW )=35.383 E(ELEC)=100.802 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=4.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11142.768 E(kin)=3390.023 temperature=226.237 | | Etotal =-14532.790 grad(E)=23.101 E(BOND)=1353.840 E(ANGL)=976.483 | | E(DIHE)=2272.032 E(IMPR)=186.764 E(VDW )=1192.426 E(ELEC)=-20564.369 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11135.085 E(kin)=3374.465 temperature=225.198 | | Etotal =-14509.550 grad(E)=23.158 E(BOND)=1372.266 E(ANGL)=959.550 | | E(DIHE)=2273.459 E(IMPR)=189.927 E(VDW )=1188.982 E(ELEC)=-20549.107 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=50.819 | | 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)=9.336 E(kin)=18.061 temperature=1.205 | | Etotal =19.344 grad(E)=0.165 E(BOND)=28.730 E(ANGL)=21.676 | | E(DIHE)=4.740 E(IMPR)=9.916 E(VDW )=26.238 E(ELEC)=32.937 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=7.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11049.416 E(kin)=3387.307 temperature=226.055 | | Etotal =-14436.722 grad(E)=23.318 E(BOND)=1377.127 E(ANGL)=960.984 | | E(DIHE)=2280.080 E(IMPR)=199.760 E(VDW )=1157.043 E(ELEC)=-20466.548 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=50.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.855 E(kin)=29.068 temperature=1.940 | | Etotal =105.591 grad(E)=0.274 E(BOND)=29.925 E(ANGL)=29.837 | | E(DIHE)=8.022 E(IMPR)=11.446 E(VDW )=38.093 E(ELEC)=100.817 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=5.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.00822 0.02776 -0.01357 ang. mom. [amu A/ps] : -36213.14632 1863.70668 -66322.26086 kin. ener. [Kcal/mol] : 0.30710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-11608.550 E(kin)=2897.965 temperature=193.399 | | Etotal =-14506.514 grad(E)=23.189 E(BOND)=1334.996 E(ANGL)=1007.339 | | E(DIHE)=2272.032 E(IMPR)=201.028 E(VDW )=1192.426 E(ELEC)=-20564.369 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11902.713 E(kin)=3028.524 temperature=202.112 | | Etotal =-14931.237 grad(E)=22.032 E(BOND)=1276.865 E(ANGL)=915.768 | | E(DIHE)=2269.765 E(IMPR)=185.476 E(VDW )=1234.125 E(ELEC)=-20876.037 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=57.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11775.223 E(kin)=3035.299 temperature=202.564 | | Etotal =-14810.522 grad(E)=22.257 E(BOND)=1313.590 E(ANGL)=891.275 | | E(DIHE)=2272.467 E(IMPR)=178.878 E(VDW )=1160.976 E(ELEC)=-20684.037 | | E(HARM)=0.000 E(CDIH)=3.174 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.489 E(kin)=31.723 temperature=2.117 | | Etotal =100.610 grad(E)=0.283 E(BOND)=27.752 E(ANGL)=21.563 | | E(DIHE)=2.445 E(IMPR)=8.422 E(VDW )=30.689 E(ELEC)=99.393 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11946.923 E(kin)=2998.852 temperature=200.131 | | Etotal =-14945.775 grad(E)=22.142 E(BOND)=1298.822 E(ANGL)=876.297 | | E(DIHE)=2267.506 E(IMPR)=186.183 E(VDW )=1262.142 E(ELEC)=-20879.120 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=39.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11955.127 E(kin)=3001.570 temperature=200.313 | | Etotal =-14956.697 grad(E)=21.934 E(BOND)=1299.303 E(ANGL)=874.087 | | E(DIHE)=2274.143 E(IMPR)=183.856 E(VDW )=1273.762 E(ELEC)=-20912.597 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=46.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.836 E(kin)=23.114 temperature=1.543 | | Etotal =25.964 grad(E)=0.165 E(BOND)=26.317 E(ANGL)=17.700 | | E(DIHE)=6.301 E(IMPR)=7.115 E(VDW )=9.516 E(ELEC)=37.501 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11865.175 E(kin)=3018.435 temperature=201.438 | | Etotal =-14883.609 grad(E)=22.096 E(BOND)=1306.447 E(ANGL)=882.681 | | E(DIHE)=2273.305 E(IMPR)=181.367 E(VDW )=1217.369 E(ELEC)=-20798.317 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=49.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.320 E(kin)=32.476 temperature=2.167 | | Etotal =103.634 grad(E)=0.283 E(BOND)=27.971 E(ANGL)=21.517 | | E(DIHE)=4.852 E(IMPR)=8.184 E(VDW )=60.798 E(ELEC)=136.757 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=6.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12062.620 E(kin)=3004.973 temperature=200.540 | | Etotal =-15067.593 grad(E)=21.700 E(BOND)=1267.603 E(ANGL)=825.764 | | E(DIHE)=2286.955 E(IMPR)=172.358 E(VDW )=1263.371 E(ELEC)=-20934.622 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=45.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12009.214 E(kin)=3011.495 temperature=200.975 | | Etotal =-15020.710 grad(E)=21.806 E(BOND)=1292.950 E(ANGL)=841.608 | | E(DIHE)=2280.756 E(IMPR)=184.329 E(VDW )=1276.394 E(ELEC)=-20945.153 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=44.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.774 E(kin)=19.932 temperature=1.330 | | Etotal =37.020 grad(E)=0.200 E(BOND)=26.806 E(ANGL)=19.789 | | E(DIHE)=5.628 E(IMPR)=7.206 E(VDW )=14.035 E(ELEC)=42.015 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=4.065 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11913.188 E(kin)=3016.122 temperature=201.284 | | Etotal =-14929.309 grad(E)=21.999 E(BOND)=1301.948 E(ANGL)=868.990 | | E(DIHE)=2275.789 E(IMPR)=182.355 E(VDW )=1237.044 E(ELEC)=-20847.262 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=47.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.590 E(kin)=29.091 temperature=1.941 | | Etotal =108.600 grad(E)=0.292 E(BOND)=28.312 E(ANGL)=28.532 | | E(DIHE)=6.212 E(IMPR)=7.994 E(VDW )=57.481 E(ELEC)=133.597 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12035.238 E(kin)=3001.091 temperature=200.281 | | Etotal =-15036.328 grad(E)=21.656 E(BOND)=1278.925 E(ANGL)=860.044 | | E(DIHE)=2275.740 E(IMPR)=195.257 E(VDW )=1267.483 E(ELEC)=-20960.304 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=43.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12038.435 E(kin)=2992.862 temperature=199.732 | | Etotal =-15031.297 grad(E)=21.740 E(BOND)=1291.623 E(ANGL)=861.944 | | E(DIHE)=2278.792 E(IMPR)=180.986 E(VDW )=1269.194 E(ELEC)=-20964.963 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=47.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.435 E(kin)=16.157 temperature=1.078 | | Etotal =18.204 grad(E)=0.140 E(BOND)=23.265 E(ANGL)=21.446 | | E(DIHE)=4.671 E(IMPR)=9.906 E(VDW )=12.731 E(ELEC)=28.530 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11944.500 E(kin)=3010.307 temperature=200.896 | | Etotal =-14954.806 grad(E)=21.934 E(BOND)=1299.367 E(ANGL)=867.229 | | E(DIHE)=2276.540 E(IMPR)=182.012 E(VDW )=1245.081 E(ELEC)=-20876.688 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=47.845 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.131 E(kin)=28.309 temperature=1.889 | | Etotal =104.300 grad(E)=0.286 E(BOND)=27.504 E(ANGL)=27.108 | | E(DIHE)=6.007 E(IMPR)=8.533 E(VDW )=52.081 E(ELEC)=127.228 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=5.920 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.00756 -0.01058 0.01802 ang. mom. [amu A/ps] : 25164.09396 3314.36362-232750.41265 kin. ener. [Kcal/mol] : 0.14834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-12391.107 E(kin)=2624.286 temperature=175.134 | | Etotal =-15015.392 grad(E)=21.713 E(BOND)=1262.317 E(ANGL)=889.581 | | E(DIHE)=2275.740 E(IMPR)=203.264 E(VDW )=1267.483 E(ELEC)=-20960.304 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=43.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12814.761 E(kin)=2640.842 temperature=176.239 | | Etotal =-15455.604 grad(E)=20.771 E(BOND)=1201.992 E(ANGL)=755.227 | | E(DIHE)=2282.645 E(IMPR)=162.869 E(VDW )=1305.915 E(ELEC)=-21217.361 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=47.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12640.696 E(kin)=2674.405 temperature=178.479 | | Etotal =-15315.101 grad(E)=21.127 E(BOND)=1225.735 E(ANGL)=805.224 | | E(DIHE)=2285.369 E(IMPR)=176.557 E(VDW )=1253.120 E(ELEC)=-21111.204 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=46.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.279 E(kin)=27.027 temperature=1.804 | | Etotal =113.906 grad(E)=0.256 E(BOND)=19.128 E(ANGL)=31.111 | | E(DIHE)=4.936 E(IMPR)=7.995 E(VDW )=34.740 E(ELEC)=96.669 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12894.807 E(kin)=2621.207 temperature=174.929 | | Etotal =-15516.014 grad(E)=20.611 E(BOND)=1208.211 E(ANGL)=775.675 | | E(DIHE)=2279.866 E(IMPR)=173.484 E(VDW )=1355.815 E(ELEC)=-21360.512 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=47.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12857.479 E(kin)=2631.637 temperature=175.625 | | Etotal =-15489.116 grad(E)=20.735 E(BOND)=1210.327 E(ANGL)=767.798 | | E(DIHE)=2274.738 E(IMPR)=173.632 E(VDW )=1336.327 E(ELEC)=-21304.321 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=49.767 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.538 E(kin)=15.742 temperature=1.051 | | Etotal =22.020 grad(E)=0.089 E(BOND)=12.164 E(ANGL)=14.614 | | E(DIHE)=2.906 E(IMPR)=6.340 E(VDW )=34.268 E(ELEC)=59.218 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.507 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12749.088 E(kin)=2653.021 temperature=177.052 | | Etotal =-15402.108 grad(E)=20.931 E(BOND)=1218.031 E(ANGL)=786.511 | | E(DIHE)=2280.054 E(IMPR)=175.094 E(VDW )=1294.723 E(ELEC)=-21207.763 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=48.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.853 E(kin)=30.764 temperature=2.053 | | Etotal =119.583 grad(E)=0.274 E(BOND)=17.784 E(ANGL)=30.674 | | E(DIHE)=6.683 E(IMPR)=7.362 E(VDW )=54.050 E(ELEC)=125.496 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12947.276 E(kin)=2656.136 temperature=177.260 | | Etotal =-15603.413 grad(E)=20.411 E(BOND)=1183.497 E(ANGL)=786.477 | | E(DIHE)=2274.523 E(IMPR)=167.143 E(VDW )=1388.859 E(ELEC)=-21447.321 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=40.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12918.006 E(kin)=2629.408 temperature=175.476 | | Etotal =-15547.413 grad(E)=20.607 E(BOND)=1203.938 E(ANGL)=773.166 | | E(DIHE)=2272.717 E(IMPR)=166.945 E(VDW )=1385.972 E(ELEC)=-21399.944 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=46.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.793 E(kin)=16.031 temperature=1.070 | | Etotal =24.451 grad(E)=0.139 E(BOND)=19.605 E(ANGL)=13.173 | | E(DIHE)=4.877 E(IMPR)=5.530 E(VDW )=13.777 E(ELEC)=20.544 | | E(HARM)=0.000 E(CDIH)=1.174 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)=-12805.394 E(kin)=2645.150 temperature=176.527 | | Etotal =-15450.543 grad(E)=20.823 E(BOND)=1213.334 E(ANGL)=782.063 | | E(DIHE)=2277.608 E(IMPR)=172.378 E(VDW )=1325.139 E(ELEC)=-21271.823 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=47.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.601 E(kin)=28.992 temperature=1.935 | | Etotal =120.102 grad(E)=0.283 E(BOND)=19.573 E(ANGL)=26.920 | | E(DIHE)=7.047 E(IMPR)=7.816 E(VDW )=62.138 E(ELEC)=137.287 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12992.369 E(kin)=2598.543 temperature=173.416 | | Etotal =-15590.912 grad(E)=20.698 E(BOND)=1211.556 E(ANGL)=799.936 | | E(DIHE)=2265.205 E(IMPR)=175.888 E(VDW )=1359.293 E(ELEC)=-21455.934 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=48.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12958.221 E(kin)=2627.107 temperature=175.323 | | Etotal =-15585.327 grad(E)=20.493 E(BOND)=1207.665 E(ANGL)=772.995 | | E(DIHE)=2270.060 E(IMPR)=166.589 E(VDW )=1368.391 E(ELEC)=-21420.079 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=46.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.505 E(kin)=24.051 temperature=1.605 | | Etotal =36.606 grad(E)=0.198 E(BOND)=15.377 E(ANGL)=11.850 | | E(DIHE)=7.445 E(IMPR)=5.411 E(VDW )=18.846 E(ELEC)=20.810 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12843.600 E(kin)=2640.639 temperature=176.226 | | Etotal =-15484.239 grad(E)=20.741 E(BOND)=1211.916 E(ANGL)=779.796 | | E(DIHE)=2275.721 E(IMPR)=170.931 E(VDW )=1335.952 E(ELEC)=-21308.887 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=47.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.023 E(kin)=28.914 temperature=1.930 | | Etotal =120.664 grad(E)=0.300 E(BOND)=18.774 E(ANGL)=24.373 | | E(DIHE)=7.860 E(IMPR)=7.708 E(VDW )=57.753 E(ELEC)=135.519 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.02090 -0.00240 0.01452 ang. mom. [amu A/ps] : 100268.13556 164716.24250-126909.76875 kin. ener. [Kcal/mol] : 0.19630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-13276.119 E(kin)=2287.970 temperature=152.690 | | Etotal =-15564.089 grad(E)=20.839 E(BOND)=1202.292 E(ANGL)=828.486 | | E(DIHE)=2265.205 E(IMPR)=183.425 E(VDW )=1359.293 E(ELEC)=-21455.934 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=48.039 | | 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 640914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13693.504 E(kin)=2295.409 temperature=153.186 | | Etotal =-15988.913 grad(E)=19.114 E(BOND)=1122.966 E(ANGL)=701.537 | | E(DIHE)=2276.359 E(IMPR)=140.906 E(VDW )=1362.577 E(ELEC)=-21641.319 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=45.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13540.103 E(kin)=2298.207 temperature=153.373 | | Etotal =-15838.310 grad(E)=19.653 E(BOND)=1139.018 E(ANGL)=741.329 | | E(DIHE)=2263.816 E(IMPR)=163.423 E(VDW )=1334.071 E(ELEC)=-21528.794 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=45.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.402 E(kin)=29.177 temperature=1.947 | | Etotal =97.897 grad(E)=0.307 E(BOND)=19.176 E(ANGL)=21.727 | | E(DIHE)=6.302 E(IMPR)=9.993 E(VDW )=20.673 E(ELEC)=60.260 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=1.857 | | 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 641968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13796.608 E(kin)=2266.168 temperature=151.235 | | Etotal =-16062.776 grad(E)=19.175 E(BOND)=1132.778 E(ANGL)=677.852 | | E(DIHE)=2266.931 E(IMPR)=159.313 E(VDW )=1462.028 E(ELEC)=-21805.905 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=42.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13739.447 E(kin)=2259.917 temperature=150.818 | | Etotal =-15999.364 grad(E)=19.256 E(BOND)=1120.614 E(ANGL)=699.808 | | E(DIHE)=2269.809 E(IMPR)=151.833 E(VDW )=1427.481 E(ELEC)=-21718.381 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=46.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.921 E(kin)=15.267 temperature=1.019 | | Etotal =34.941 grad(E)=0.162 E(BOND)=15.423 E(ANGL)=13.933 | | E(DIHE)=5.977 E(IMPR)=5.649 E(VDW )=41.528 E(ELEC)=62.208 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=1.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13639.775 E(kin)=2279.062 temperature=152.095 | | Etotal =-15918.837 grad(E)=19.455 E(BOND)=1129.816 E(ANGL)=720.569 | | E(DIHE)=2266.813 E(IMPR)=157.628 E(VDW )=1380.776 E(ELEC)=-21623.588 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=45.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.109 E(kin)=30.145 temperature=2.012 | | Etotal =109.027 grad(E)=0.315 E(BOND)=19.684 E(ANGL)=27.642 | | E(DIHE)=6.834 E(IMPR)=9.973 E(VDW )=57.073 E(ELEC)=112.856 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=1.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13808.410 E(kin)=2259.677 temperature=150.802 | | Etotal =-16068.087 grad(E)=19.165 E(BOND)=1112.804 E(ANGL)=684.842 | | E(DIHE)=2273.724 E(IMPR)=145.069 E(VDW )=1420.877 E(ELEC)=-21749.442 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=41.111 | | 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)=-13811.281 E(kin)=2249.105 temperature=150.096 | | Etotal =-16060.386 grad(E)=19.107 E(BOND)=1116.487 E(ANGL)=690.756 | | E(DIHE)=2266.695 E(IMPR)=157.975 E(VDW )=1451.766 E(ELEC)=-21790.824 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=43.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.107 E(kin)=14.971 temperature=0.999 | | Etotal =14.595 grad(E)=0.158 E(BOND)=13.705 E(ANGL)=13.261 | | E(DIHE)=4.806 E(IMPR)=6.969 E(VDW )=23.640 E(ELEC)=27.461 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13696.944 E(kin)=2269.076 temperature=151.429 | | Etotal =-15966.020 grad(E)=19.339 E(BOND)=1125.373 E(ANGL)=710.631 | | E(DIHE)=2266.774 E(IMPR)=157.743 E(VDW )=1404.439 E(ELEC)=-21679.333 | | E(HARM)=0.000 E(CDIH)=3.252 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 150 steps ----------------------- | E(kin)+E(total)=134.834 E(kin)=29.664 temperature=1.980 | | Etotal =111.571 grad(E)=0.319 E(BOND)=18.984 E(ANGL)=27.668 | | E(DIHE)=6.232 E(IMPR)=9.084 E(VDW )=58.972 E(ELEC)=122.301 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13824.547 E(kin)=2257.202 temperature=150.637 | | Etotal =-16081.749 grad(E)=19.041 E(BOND)=1109.110 E(ANGL)=699.586 | | E(DIHE)=2270.232 E(IMPR)=145.769 E(VDW )=1453.563 E(ELEC)=-21804.930 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=43.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13818.882 E(kin)=2249.559 temperature=150.127 | | Etotal =-16068.442 grad(E)=19.111 E(BOND)=1110.951 E(ANGL)=693.804 | | E(DIHE)=2278.549 E(IMPR)=147.733 E(VDW )=1415.149 E(ELEC)=-21757.768 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=40.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.046 E(kin)=11.865 temperature=0.792 | | Etotal =12.912 grad(E)=0.170 E(BOND)=13.758 E(ANGL)=12.186 | | E(DIHE)=4.172 E(IMPR)=6.533 E(VDW )=14.723 E(ELEC)=21.239 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13727.428 E(kin)=2264.197 temperature=151.103 | | Etotal =-15991.625 grad(E)=19.282 E(BOND)=1121.768 E(ANGL)=706.424 | | E(DIHE)=2269.718 E(IMPR)=155.241 E(VDW )=1407.116 E(ELEC)=-21698.942 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=43.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.178 E(kin)=27.687 temperature=1.848 | | Etotal =106.511 grad(E)=0.305 E(BOND)=18.885 E(ANGL)=25.775 | | E(DIHE)=7.712 E(IMPR)=9.558 E(VDW )=51.807 E(ELEC)=111.733 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.00468 -0.00992 0.00079 ang. mom. [amu A/ps] : 61001.24629 -1875.22193-155346.52593 kin. ener. [Kcal/mol] : 0.03630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-14175.119 E(kin)=1876.589 temperature=125.236 | | Etotal =-16051.708 grad(E)=19.223 E(BOND)=1109.110 E(ANGL)=724.868 | | E(DIHE)=2270.232 E(IMPR)=150.527 E(VDW )=1453.563 E(ELEC)=-21804.930 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=43.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14610.074 E(kin)=1891.744 temperature=126.247 | | Etotal =-16501.818 grad(E)=17.656 E(BOND)=1059.438 E(ANGL)=636.619 | | E(DIHE)=2266.086 E(IMPR)=122.707 E(VDW )=1469.749 E(ELEC)=-22100.318 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=41.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14448.569 E(kin)=1926.144 temperature=128.543 | | Etotal =-16374.713 grad(E)=17.994 E(BOND)=1042.411 E(ANGL)=643.074 | | E(DIHE)=2267.336 E(IMPR)=138.623 E(VDW )=1418.576 E(ELEC)=-21928.970 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=40.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.736 E(kin)=31.447 temperature=2.099 | | Etotal =113.606 grad(E)=0.327 E(BOND)=22.680 E(ANGL)=20.287 | | E(DIHE)=4.318 E(IMPR)=6.871 E(VDW )=34.383 E(ELEC)=88.643 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=3.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14666.513 E(kin)=1872.428 temperature=124.958 | | Etotal =-16538.941 grad(E)=17.447 E(BOND)=1071.772 E(ANGL)=589.323 | | E(DIHE)=2259.363 E(IMPR)=137.059 E(VDW )=1545.513 E(ELEC)=-22189.311 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=45.717 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14642.477 E(kin)=1879.402 temperature=125.424 | | Etotal =-16521.880 grad(E)=17.550 E(BOND)=1031.727 E(ANGL)=602.052 | | E(DIHE)=2260.712 E(IMPR)=137.281 E(VDW )=1553.499 E(ELEC)=-22154.481 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=44.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.082 E(kin)=13.678 temperature=0.913 | | Etotal =20.458 grad(E)=0.143 E(BOND)=21.064 E(ANGL)=11.361 | | E(DIHE)=3.075 E(IMPR)=5.242 E(VDW )=34.692 E(ELEC)=46.258 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14545.523 E(kin)=1902.773 temperature=126.983 | | Etotal =-16448.296 grad(E)=17.772 E(BOND)=1037.069 E(ANGL)=622.563 | | E(DIHE)=2264.024 E(IMPR)=137.952 E(VDW )=1486.037 E(ELEC)=-22041.726 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=42.738 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.960 E(kin)=33.678 temperature=2.248 | | Etotal =109.895 grad(E)=0.336 E(BOND)=22.529 E(ANGL)=26.287 | | E(DIHE)=5.002 E(IMPR)=6.148 E(VDW )=75.788 E(ELEC)=133.088 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14635.410 E(kin)=1885.467 temperature=125.829 | | Etotal =-16520.877 grad(E)=17.488 E(BOND)=1046.132 E(ANGL)=602.885 | | E(DIHE)=2263.355 E(IMPR)=138.897 E(VDW )=1482.218 E(ELEC)=-22103.595 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=45.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14639.551 E(kin)=1869.706 temperature=124.777 | | Etotal =-16509.257 grad(E)=17.547 E(BOND)=1027.804 E(ANGL)=608.542 | | E(DIHE)=2262.991 E(IMPR)=139.216 E(VDW )=1525.068 E(ELEC)=-22118.977 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=43.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.519 E(kin)=15.446 temperature=1.031 | | Etotal =17.077 grad(E)=0.159 E(BOND)=19.730 E(ANGL)=12.344 | | E(DIHE)=4.056 E(IMPR)=4.026 E(VDW )=22.228 E(ELEC)=33.374 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=2.974 | | 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)=-14576.866 E(kin)=1891.751 temperature=126.248 | | Etotal =-16468.617 grad(E)=17.697 E(BOND)=1033.981 E(ANGL)=617.889 | | E(DIHE)=2263.680 E(IMPR)=138.373 E(VDW )=1499.048 E(ELEC)=-22067.476 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=42.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.545 E(kin)=32.843 temperature=2.192 | | Etotal =94.733 grad(E)=0.308 E(BOND)=22.073 E(ANGL)=23.561 | | E(DIHE)=4.733 E(IMPR)=5.564 E(VDW )=65.821 E(ELEC)=116.214 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14674.817 E(kin)=1895.489 temperature=126.497 | | Etotal =-16570.306 grad(E)=17.486 E(BOND)=1038.473 E(ANGL)=626.497 | | E(DIHE)=2252.250 E(IMPR)=140.063 E(VDW )=1509.911 E(ELEC)=-22184.503 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=43.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14644.460 E(kin)=1878.088 temperature=125.336 | | Etotal =-16522.548 grad(E)=17.546 E(BOND)=1025.274 E(ANGL)=616.021 | | E(DIHE)=2262.780 E(IMPR)=141.476 E(VDW )=1464.305 E(ELEC)=-22081.283 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=45.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.914 E(kin)=12.258 temperature=0.818 | | Etotal =19.515 grad(E)=0.127 E(BOND)=15.556 E(ANGL)=13.930 | | E(DIHE)=3.611 E(IMPR)=5.796 E(VDW )=24.778 E(ELEC)=49.494 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=2.764 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14593.764 E(kin)=1888.335 temperature=126.020 | | Etotal =-16482.100 grad(E)=17.660 E(BOND)=1031.804 E(ANGL)=617.422 | | E(DIHE)=2263.455 E(IMPR)=139.149 E(VDW )=1490.362 E(ELEC)=-22070.928 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=43.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.558 E(kin)=29.691 temperature=1.981 | | Etotal =85.856 grad(E)=0.282 E(BOND)=20.979 E(ANGL)=21.576 | | E(DIHE)=4.496 E(IMPR)=5.781 E(VDW )=60.243 E(ELEC)=103.815 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=3.367 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.01093 -0.01603 0.00478 ang. mom. [amu A/ps] : 24938.54945 -47143.88701-127620.16566 kin. ener. [Kcal/mol] : 0.11989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-15090.606 E(kin)=1458.508 temperature=97.335 | | Etotal =-16549.113 grad(E)=17.607 E(BOND)=1038.473 E(ANGL)=647.689 | | E(DIHE)=2252.250 E(IMPR)=140.063 E(VDW )=1509.911 E(ELEC)=-22184.503 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=43.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15419.190 E(kin)=1497.448 temperature=99.934 | | Etotal =-16916.638 grad(E)=16.214 E(BOND)=982.495 E(ANGL)=537.730 | | E(DIHE)=2254.807 E(IMPR)=129.071 E(VDW )=1546.586 E(ELEC)=-22411.459 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=41.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15288.682 E(kin)=1539.080 temperature=102.712 | | Etotal =-16827.761 grad(E)=16.318 E(BOND)=970.315 E(ANGL)=549.927 | | E(DIHE)=2258.644 E(IMPR)=129.340 E(VDW )=1486.644 E(ELEC)=-22268.685 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=43.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.097 E(kin)=25.002 temperature=1.669 | | Etotal =89.303 grad(E)=0.323 E(BOND)=23.271 E(ANGL)=22.968 | | E(DIHE)=3.633 E(IMPR)=3.014 E(VDW )=24.082 E(ELEC)=73.895 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15481.293 E(kin)=1516.661 temperature=101.216 | | Etotal =-16997.954 grad(E)=15.807 E(BOND)=965.013 E(ANGL)=533.440 | | E(DIHE)=2253.508 E(IMPR)=118.771 E(VDW )=1611.986 E(ELEC)=-22525.291 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=43.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15442.424 E(kin)=1506.187 temperature=100.517 | | Etotal =-16948.611 grad(E)=15.927 E(BOND)=958.989 E(ANGL)=533.461 | | E(DIHE)=2258.969 E(IMPR)=121.303 E(VDW )=1603.903 E(ELEC)=-22469.932 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=42.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.763 E(kin)=12.922 temperature=0.862 | | Etotal =24.704 grad(E)=0.144 E(BOND)=20.034 E(ANGL)=7.706 | | E(DIHE)=3.163 E(IMPR)=3.286 E(VDW )=20.864 E(ELEC)=42.677 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=3.183 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15365.553 E(kin)=1522.633 temperature=101.614 | | Etotal =-16888.186 grad(E)=16.122 E(BOND)=964.652 E(ANGL)=541.694 | | E(DIHE)=2258.807 E(IMPR)=125.321 E(VDW )=1545.274 E(ELEC)=-22369.308 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=43.047 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.684 E(kin)=25.817 temperature=1.723 | | Etotal =89.128 grad(E)=0.318 E(BOND)=22.439 E(ANGL)=19.006 | | E(DIHE)=3.410 E(IMPR)=5.107 E(VDW )=62.809 E(ELEC)=117.329 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=3.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15501.013 E(kin)=1499.665 temperature=100.082 | | Etotal =-17000.679 grad(E)=15.858 E(BOND)=964.130 E(ANGL)=529.497 | | E(DIHE)=2261.092 E(IMPR)=115.665 E(VDW )=1613.233 E(ELEC)=-22528.959 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=42.058 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15493.462 E(kin)=1500.561 temperature=100.141 | | Etotal =-16994.024 grad(E)=15.813 E(BOND)=951.936 E(ANGL)=532.063 | | E(DIHE)=2252.818 E(IMPR)=125.774 E(VDW )=1632.196 E(ELEC)=-22534.134 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=42.547 | | 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)=6.847 E(kin)=10.679 temperature=0.713 | | Etotal =11.618 grad(E)=0.078 E(BOND)=17.103 E(ANGL)=7.323 | | E(DIHE)=2.889 E(IMPR)=4.520 E(VDW )=19.427 E(ELEC)=26.316 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15408.189 E(kin)=1515.276 temperature=101.123 | | Etotal =-16923.465 grad(E)=16.019 E(BOND)=960.414 E(ANGL)=538.484 | | E(DIHE)=2256.811 E(IMPR)=125.472 E(VDW )=1574.248 E(ELEC)=-22424.250 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=42.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.014 E(kin)=24.303 temperature=1.622 | | Etotal =88.488 grad(E)=0.301 E(BOND)=21.659 E(ANGL)=16.712 | | E(DIHE)=4.301 E(IMPR)=4.924 E(VDW )=66.594 E(ELEC)=124.280 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15493.902 E(kin)=1499.634 temperature=100.080 | | Etotal =-16993.536 grad(E)=15.874 E(BOND)=949.145 E(ANGL)=537.228 | | E(DIHE)=2261.912 E(IMPR)=125.397 E(VDW )=1577.596 E(ELEC)=-22489.554 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=43.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15498.576 E(kin)=1497.613 temperature=99.945 | | Etotal =-16996.189 grad(E)=15.798 E(BOND)=953.886 E(ANGL)=534.144 | | E(DIHE)=2259.508 E(IMPR)=121.854 E(VDW )=1589.111 E(ELEC)=-22500.856 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=43.422 | | 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)=4.504 E(kin)=7.882 temperature=0.526 | | Etotal =8.439 grad(E)=0.088 E(BOND)=20.235 E(ANGL)=8.433 | | E(DIHE)=3.113 E(IMPR)=4.966 E(VDW )=13.385 E(ELEC)=20.296 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15430.786 E(kin)=1510.860 temperature=100.829 | | Etotal =-16941.646 grad(E)=15.964 E(BOND)=958.782 E(ANGL)=537.399 | | E(DIHE)=2257.485 E(IMPR)=124.568 E(VDW )=1577.964 E(ELEC)=-22443.402 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=43.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.831 E(kin)=22.738 temperature=1.517 | | Etotal =82.958 grad(E)=0.281 E(BOND)=21.499 E(ANGL)=15.192 | | E(DIHE)=4.203 E(IMPR)=5.177 E(VDW )=58.415 E(ELEC)=113.081 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=3.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : -0.00237 -0.00456 0.00232 ang. mom. [amu A/ps] :-102763.39042 47738.61588 16416.62987 kin. ener. [Kcal/mol] : 0.00957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-15868.430 E(kin)=1125.106 temperature=75.085 | | Etotal =-16993.536 grad(E)=15.874 E(BOND)=949.145 E(ANGL)=537.228 | | E(DIHE)=2261.912 E(IMPR)=125.397 E(VDW )=1577.596 E(ELEC)=-22489.554 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=43.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16262.601 E(kin)=1141.681 temperature=76.191 | | Etotal =-17404.281 grad(E)=13.992 E(BOND)=865.397 E(ANGL)=457.995 | | E(DIHE)=2251.327 E(IMPR)=104.273 E(VDW )=1634.221 E(ELEC)=-22763.964 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=42.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16109.233 E(kin)=1172.098 temperature=78.221 | | Etotal =-17281.330 grad(E)=14.331 E(BOND)=880.509 E(ANGL)=467.290 | | E(DIHE)=2256.209 E(IMPR)=112.093 E(VDW )=1591.114 E(ELEC)=-22633.598 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=42.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.341 E(kin)=25.604 temperature=1.709 | | Etotal =104.474 grad(E)=0.430 E(BOND)=15.290 E(ANGL)=17.942 | | E(DIHE)=2.961 E(IMPR)=5.526 E(VDW )=22.678 E(ELEC)=95.947 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=1.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16333.123 E(kin)=1121.513 temperature=74.845 | | Etotal =-17454.636 grad(E)=13.655 E(BOND)=875.370 E(ANGL)=437.088 | | E(DIHE)=2246.237 E(IMPR)=105.226 E(VDW )=1692.142 E(ELEC)=-22851.483 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=39.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16303.560 E(kin)=1131.686 temperature=75.524 | | Etotal =-17435.246 grad(E)=13.754 E(BOND)=866.467 E(ANGL)=447.063 | | E(DIHE)=2244.570 E(IMPR)=109.132 E(VDW )=1686.860 E(ELEC)=-22832.299 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=40.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.215 E(kin)=10.742 temperature=0.717 | | Etotal =22.062 grad(E)=0.172 E(BOND)=10.147 E(ANGL)=6.507 | | E(DIHE)=2.366 E(IMPR)=4.011 E(VDW )=16.473 E(ELEC)=24.789 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16206.397 E(kin)=1151.892 temperature=76.873 | | Etotal =-17358.288 grad(E)=14.043 E(BOND)=873.488 E(ANGL)=457.177 | | E(DIHE)=2250.390 E(IMPR)=110.612 E(VDW )=1638.987 E(ELEC)=-22732.949 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=41.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.490 E(kin)=28.174 temperature=1.880 | | Etotal =107.812 grad(E)=0.437 E(BOND)=14.754 E(ANGL)=16.864 | | E(DIHE)=6.407 E(IMPR)=5.050 E(VDW )=51.814 E(ELEC)=121.576 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16319.410 E(kin)=1122.203 temperature=74.891 | | Etotal =-17441.613 grad(E)=13.720 E(BOND)=870.659 E(ANGL)=445.671 | | E(DIHE)=2241.376 E(IMPR)=112.272 E(VDW )=1666.613 E(ELEC)=-22820.113 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=39.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16332.986 E(kin)=1122.236 temperature=74.894 | | Etotal =-17455.221 grad(E)=13.652 E(BOND)=858.876 E(ANGL)=443.179 | | E(DIHE)=2249.799 E(IMPR)=107.381 E(VDW )=1692.536 E(ELEC)=-22849.054 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=39.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.146 E(kin)=8.151 temperature=0.544 | | Etotal =9.694 grad(E)=0.088 E(BOND)=10.429 E(ANGL)=6.595 | | E(DIHE)=2.382 E(IMPR)=2.721 E(VDW )=6.594 E(ELEC)=13.634 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=1.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16248.593 E(kin)=1142.006 temperature=76.213 | | Etotal =-17390.599 grad(E)=13.912 E(BOND)=868.617 E(ANGL)=452.511 | | E(DIHE)=2250.193 E(IMPR)=109.535 E(VDW )=1656.837 E(ELEC)=-22771.650 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=41.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.142 E(kin)=27.327 temperature=1.824 | | Etotal =99.339 grad(E)=0.404 E(BOND)=15.127 E(ANGL)=15.737 | | E(DIHE)=5.416 E(IMPR)=4.668 E(VDW )=49.412 E(ELEC)=113.628 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=2.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16318.072 E(kin)=1112.095 temperature=74.217 | | Etotal =-17430.168 grad(E)=13.859 E(BOND)=873.028 E(ANGL)=473.108 | | E(DIHE)=2231.023 E(IMPR)=108.236 E(VDW )=1647.496 E(ELEC)=-22810.445 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=44.727 | | 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)=-16322.945 E(kin)=1123.510 temperature=74.979 | | Etotal =-17446.456 grad(E)=13.685 E(BOND)=859.696 E(ANGL)=452.786 | | E(DIHE)=2239.951 E(IMPR)=109.454 E(VDW )=1630.205 E(ELEC)=-22782.120 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=41.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.408 E(kin)=7.508 temperature=0.501 | | Etotal =7.872 grad(E)=0.087 E(BOND)=11.075 E(ANGL)=8.767 | | E(DIHE)=6.222 E(IMPR)=3.845 E(VDW )=10.764 E(ELEC)=15.108 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16267.181 E(kin)=1137.382 temperature=75.904 | | Etotal =-17404.563 grad(E)=13.856 E(BOND)=866.387 E(ANGL)=452.580 | | E(DIHE)=2247.632 E(IMPR)=109.515 E(VDW )=1650.179 E(ELEC)=-22774.268 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=41.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.582 E(kin)=25.265 temperature=1.686 | | Etotal =89.452 grad(E)=0.366 E(BOND)=14.737 E(ANGL)=14.316 | | E(DIHE)=7.166 E(IMPR)=4.477 E(VDW )=44.644 E(ELEC)=98.799 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.00858 -0.01903 -0.01580 ang. mom. [amu A/ps] : -50721.13155 90530.57515 -55187.45299 kin. ener. [Kcal/mol] : 0.20584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-16676.191 E(kin)=753.976 temperature=50.317 | | Etotal =-17430.168 grad(E)=13.859 E(BOND)=873.028 E(ANGL)=473.108 | | E(DIHE)=2231.023 E(IMPR)=108.236 E(VDW )=1647.496 E(ELEC)=-22810.445 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=44.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17090.220 E(kin)=765.125 temperature=51.061 | | Etotal =-17855.345 grad(E)=11.358 E(BOND)=785.921 E(ANGL)=364.539 | | E(DIHE)=2236.099 E(IMPR)=96.423 E(VDW )=1690.819 E(ELEC)=-23069.697 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=37.937 | | 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)=-16938.676 E(kin)=799.678 temperature=53.367 | | Etotal =-17738.354 grad(E)=11.739 E(BOND)=792.655 E(ANGL)=392.096 | | E(DIHE)=2232.036 E(IMPR)=96.227 E(VDW )=1626.160 E(ELEC)=-22921.100 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=41.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.999 E(kin)=28.431 temperature=1.897 | | Etotal =107.728 grad(E)=0.541 E(BOND)=15.923 E(ANGL)=20.779 | | E(DIHE)=2.555 E(IMPR)=3.291 E(VDW )=23.462 E(ELEC)=83.353 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=4.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17140.263 E(kin)=756.638 temperature=50.495 | | Etotal =-17896.901 grad(E)=11.000 E(BOND)=780.697 E(ANGL)=347.180 | | E(DIHE)=2241.222 E(IMPR)=95.241 E(VDW )=1759.023 E(ELEC)=-23159.917 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=37.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17124.181 E(kin)=754.928 temperature=50.381 | | Etotal =-17879.109 grad(E)=11.103 E(BOND)=775.793 E(ANGL)=360.183 | | E(DIHE)=2245.175 E(IMPR)=91.036 E(VDW )=1742.554 E(ELEC)=-23134.462 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=38.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.382 E(kin)=10.316 temperature=0.688 | | Etotal =14.301 grad(E)=0.199 E(BOND)=9.792 E(ANGL)=8.011 | | E(DIHE)=3.082 E(IMPR)=3.020 E(VDW )=19.536 E(ELEC)=30.152 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.031 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17031.429 E(kin)=777.303 temperature=51.874 | | Etotal =-17808.732 grad(E)=11.421 E(BOND)=784.224 E(ANGL)=376.139 | | E(DIHE)=2238.605 E(IMPR)=93.632 E(VDW )=1684.357 E(ELEC)=-23027.781 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=40.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.434 E(kin)=30.952 temperature=2.066 | | Etotal =104.201 grad(E)=0.517 E(BOND)=15.678 E(ANGL)=22.418 | | E(DIHE)=7.153 E(IMPR)=4.088 E(VDW )=62.072 E(ELEC)=123.731 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17142.698 E(kin)=756.092 temperature=50.459 | | Etotal =-17898.790 grad(E)=11.017 E(BOND)=761.376 E(ANGL)=362.900 | | E(DIHE)=2241.745 E(IMPR)=90.645 E(VDW )=1693.004 E(ELEC)=-23091.961 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=40.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17146.416 E(kin)=749.548 temperature=50.022 | | Etotal =-17895.964 grad(E)=11.029 E(BOND)=771.778 E(ANGL)=363.639 | | E(DIHE)=2240.780 E(IMPR)=90.440 E(VDW )=1722.793 E(ELEC)=-23126.979 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=39.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.408 E(kin)=6.826 temperature=0.456 | | Etotal =6.955 grad(E)=0.091 E(BOND)=8.775 E(ANGL)=4.597 | | E(DIHE)=1.259 E(IMPR)=2.432 E(VDW )=13.075 E(ELEC)=14.742 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=2.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17069.758 E(kin)=768.051 temperature=51.257 | | Etotal =-17837.809 grad(E)=11.290 E(BOND)=780.075 E(ANGL)=371.972 | | E(DIHE)=2239.330 E(IMPR)=92.568 E(VDW )=1697.169 E(ELEC)=-23060.847 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=40.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.516 E(kin)=28.730 temperature=1.917 | | Etotal =94.582 grad(E)=0.464 E(BOND)=14.965 E(ANGL)=19.412 | | E(DIHE)=5.975 E(IMPR)=3.921 E(VDW )=54.350 E(ELEC)=111.648 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=3.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17115.016 E(kin)=741.269 temperature=49.469 | | Etotal =-17856.286 grad(E)=11.177 E(BOND)=773.422 E(ANGL)=378.332 | | E(DIHE)=2245.942 E(IMPR)=86.527 E(VDW )=1684.153 E(ELEC)=-23066.041 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=40.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17135.339 E(kin)=745.470 temperature=49.750 | | Etotal =-17880.809 grad(E)=11.070 E(BOND)=772.335 E(ANGL)=362.485 | | E(DIHE)=2242.128 E(IMPR)=90.727 E(VDW )=1680.959 E(ELEC)=-23071.399 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=40.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.261 E(kin)=5.585 temperature=0.373 | | Etotal =13.294 grad(E)=0.089 E(BOND)=7.317 E(ANGL)=6.215 | | E(DIHE)=2.495 E(IMPR)=2.526 E(VDW )=7.956 E(ELEC)=15.334 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=1.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17086.153 E(kin)=762.406 temperature=50.880 | | Etotal =-17848.559 grad(E)=11.235 E(BOND)=778.140 E(ANGL)=369.601 | | E(DIHE)=2240.030 E(IMPR)=92.107 E(VDW )=1693.117 E(ELEC)=-23063.485 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=40.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.451 E(kin)=26.879 temperature=1.794 | | Etotal =84.262 grad(E)=0.415 E(BOND)=13.877 E(ANGL)=17.583 | | E(DIHE)=5.459 E(IMPR)=3.710 E(VDW )=47.755 E(ELEC)=97.101 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=2.735 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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 5027 SELRPN: 779 atoms have been selected out of 5027 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 5027 SELRPN: 779 atoms have been selected out of 5027 SELRPN: 779 atoms have been selected out of 5027 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 SELRPN: 5027 atoms have been selected out of 5027 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 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 SELRPN: 11 atoms have been selected out of 5027 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 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 SELRPN: 9 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 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 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 SELRPN: 6 atoms have been selected out of 5027 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 96 atoms have been selected out of 5027 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 SELRPN: 101 atoms have been selected out of 5027 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5027 atoms have been selected out of 5027 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= 15081 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 velocity [A/ps] : 0.00831 -0.00342 -0.01147 ang. mom. [amu A/ps] : -26562.27225 75278.12175 -21076.83959 kin. ener. [Kcal/mol] : 0.06373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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)=-17485.110 E(kin)=371.176 temperature=24.771 | | Etotal =-17856.286 grad(E)=11.177 E(BOND)=773.422 E(ANGL)=378.332 | | E(DIHE)=2245.942 E(IMPR)=86.527 E(VDW )=1684.153 E(ELEC)=-23066.041 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=40.063 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17893.340 E(kin)=389.098 temperature=25.967 | | Etotal =-18282.438 grad(E)=7.705 E(BOND)=688.495 E(ANGL)=289.173 | | E(DIHE)=2238.475 E(IMPR)=74.396 E(VDW )=1727.284 E(ELEC)=-23340.796 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=39.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17746.742 E(kin)=424.458 temperature=28.327 | | Etotal =-18171.200 grad(E)=8.443 E(BOND)=699.612 E(ANGL)=299.773 | | E(DIHE)=2241.365 E(IMPR)=77.853 E(VDW )=1672.903 E(ELEC)=-23202.591 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=38.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.431 E(kin)=29.359 temperature=1.959 | | Etotal =102.357 grad(E)=0.711 E(BOND)=14.924 E(ANGL)=18.675 | | E(DIHE)=3.561 E(IMPR)=2.827 E(VDW )=25.838 E(ELEC)=83.178 | | E(HARM)=0.000 E(CDIH)=0.288 E(NCS )=0.000 E(NOE )=1.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17953.743 E(kin)=383.057 temperature=25.564 | | Etotal =-18336.799 grad(E)=7.254 E(BOND)=692.249 E(ANGL)=276.162 | | E(DIHE)=2234.106 E(IMPR)=73.654 E(VDW )=1823.025 E(ELEC)=-23473.324 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=36.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17926.859 E(kin)=381.753 temperature=25.477 | | Etotal =-18308.612 grad(E)=7.599 E(BOND)=685.854 E(ANGL)=280.871 | | E(DIHE)=2235.666 E(IMPR)=74.861 E(VDW )=1781.264 E(ELEC)=-23406.981 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=38.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.618 E(kin)=7.421 temperature=0.495 | | Etotal =17.279 grad(E)=0.255 E(BOND)=6.400 E(ANGL)=6.150 | | E(DIHE)=1.204 E(IMPR)=1.515 E(VDW )=24.696 E(ELEC)=37.740 | | E(HARM)=0.000 E(CDIH)=0.208 E(NCS )=0.000 E(NOE )=1.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17836.800 E(kin)=403.106 temperature=26.902 | | Etotal =-18239.906 grad(E)=8.021 E(BOND)=692.733 E(ANGL)=290.322 | | E(DIHE)=2238.516 E(IMPR)=76.357 E(VDW )=1727.083 E(ELEC)=-23304.786 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=38.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.945 E(kin)=30.240 temperature=2.018 | | Etotal =100.540 grad(E)=0.680 E(BOND)=13.385 E(ANGL)=16.811 | | E(DIHE)=3.897 E(IMPR)=2.717 E(VDW )=59.785 E(ELEC)=120.893 | | E(HARM)=0.000 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=1.431 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17949.496 E(kin)=378.880 temperature=25.285 | | Etotal =-18328.376 grad(E)=7.372 E(BOND)=685.948 E(ANGL)=273.350 | | E(DIHE)=2235.643 E(IMPR)=75.572 E(VDW )=1790.073 E(ELEC)=-23426.667 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=36.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17954.909 E(kin)=374.054 temperature=24.963 | | Etotal =-18328.962 grad(E)=7.465 E(BOND)=685.083 E(ANGL)=277.996 | | E(DIHE)=2236.785 E(IMPR)=74.429 E(VDW )=1799.116 E(ELEC)=-23441.452 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=37.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.968 E(kin)=5.707 temperature=0.381 | | Etotal =6.453 grad(E)=0.156 E(BOND)=7.023 E(ANGL)=3.912 | | E(DIHE)=1.436 E(IMPR)=1.569 E(VDW )=14.397 E(ELEC)=16.831 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=1.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17876.170 E(kin)=393.422 temperature=26.255 | | Etotal =-18269.591 grad(E)=7.836 E(BOND)=690.183 E(ANGL)=286.213 | | E(DIHE)=2237.939 E(IMPR)=75.714 E(VDW )=1751.094 E(ELEC)=-23350.341 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=38.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.670 E(kin)=28.426 temperature=1.897 | | Etotal =92.278 grad(E)=0.621 E(BOND)=12.202 E(ANGL)=15.075 | | E(DIHE)=3.388 E(IMPR)=2.563 E(VDW )=60.041 E(ELEC)=118.273 | | E(HARM)=0.000 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=1.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17925.426 E(kin)=366.366 temperature=24.450 | | Etotal =-18291.792 grad(E)=7.872 E(BOND)=691.416 E(ANGL)=297.650 | | E(DIHE)=2225.946 E(IMPR)=73.961 E(VDW )=1759.441 E(ELEC)=-23381.328 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=40.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17939.466 E(kin)=371.588 temperature=24.798 | | Etotal =-18311.054 grad(E)=7.542 E(BOND)=685.369 E(ANGL)=286.714 | | E(DIHE)=2229.073 E(IMPR)=75.220 E(VDW )=1759.644 E(ELEC)=-23386.145 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=37.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.483 E(kin)=4.116 temperature=0.275 | | Etotal =9.017 grad(E)=0.101 E(BOND)=5.768 E(ANGL)=4.780 | | E(DIHE)=2.525 E(IMPR)=1.677 E(VDW )=10.229 E(ELEC)=16.185 | | E(HARM)=0.000 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17891.994 E(kin)=387.963 temperature=25.891 | | Etotal =-18279.957 grad(E)=7.762 E(BOND)=688.980 E(ANGL)=286.339 | | E(DIHE)=2235.722 E(IMPR)=75.591 E(VDW )=1753.232 E(ELEC)=-23359.292 | | E(HARM)=0.000 E(CDIH)=1.302 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 200 steps ----------------------- | E(kin)+E(total)=105.593 E(kin)=26.451 temperature=1.765 | | Etotal =82.031 grad(E)=0.555 E(BOND)=11.150 E(ANGL)=13.274 | | E(DIHE)=4.994 E(IMPR)=2.382 E(VDW )=52.379 E(ELEC)=103.909 | | E(HARM)=0.000 E(CDIH)=0.262 E(NCS )=0.000 E(NOE )=1.738 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.31018 -18.32718 -9.97353 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= 15081 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18291.792 grad(E)=7.872 E(BOND)=691.416 E(ANGL)=297.650 | | E(DIHE)=2225.946 E(IMPR)=73.961 E(VDW )=1759.441 E(ELEC)=-23381.328 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=40.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18299.529 grad(E)=7.603 E(BOND)=687.802 E(ANGL)=294.388 | | E(DIHE)=2225.908 E(IMPR)=73.478 E(VDW )=1759.352 E(ELEC)=-23381.555 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=40.045 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18356.973 grad(E)=5.347 E(BOND)=660.105 E(ANGL)=271.038 | | E(DIHE)=2225.629 E(IMPR)=70.290 E(VDW )=1758.643 E(ELEC)=-23383.597 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=40.013 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18406.170 grad(E)=4.035 E(BOND)=630.153 E(ANGL)=257.299 | | E(DIHE)=2225.383 E(IMPR)=70.390 E(VDW )=1757.708 E(ELEC)=-23387.919 | | E(HARM)=0.000 E(CDIH)=0.846 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18433.259 grad(E)=5.010 E(BOND)=610.537 E(ANGL)=248.204 | | E(DIHE)=2225.490 E(IMPR)=75.494 E(VDW )=1756.049 E(ELEC)=-23389.803 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=39.915 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18433.522 grad(E)=4.549 E(BOND)=611.596 E(ANGL)=248.832 | | E(DIHE)=2225.462 E(IMPR)=73.268 E(VDW )=1756.184 E(ELEC)=-23389.634 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=39.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18457.523 grad(E)=3.288 E(BOND)=603.708 E(ANGL)=240.192 | | E(DIHE)=2225.860 E(IMPR)=68.968 E(VDW )=1754.298 E(ELEC)=-23391.251 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=39.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18457.890 grad(E)=2.888 E(BOND)=603.539 E(ANGL)=240.680 | | E(DIHE)=2225.807 E(IMPR)=67.974 E(VDW )=1754.480 E(ELEC)=-23391.073 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=39.785 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18468.629 grad(E)=2.299 E(BOND)=600.805 E(ANGL)=237.749 | | E(DIHE)=2225.699 E(IMPR)=65.574 E(VDW )=1753.388 E(ELEC)=-23392.411 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=39.674 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18468.723 grad(E)=2.518 E(BOND)=600.684 E(ANGL)=237.548 | | E(DIHE)=2225.704 E(IMPR)=66.052 E(VDW )=1753.282 E(ELEC)=-23392.549 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=39.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18480.271 grad(E)=1.945 E(BOND)=597.848 E(ANGL)=234.865 | | E(DIHE)=2225.779 E(IMPR)=64.390 E(VDW )=1751.821 E(ELEC)=-23395.377 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=39.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18482.487 grad(E)=2.775 E(BOND)=597.463 E(ANGL)=233.891 | | E(DIHE)=2225.887 E(IMPR)=66.280 E(VDW )=1750.917 E(ELEC)=-23397.265 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=39.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18498.459 grad(E)=1.958 E(BOND)=597.874 E(ANGL)=230.827 | | E(DIHE)=2226.637 E(IMPR)=62.473 E(VDW )=1748.025 E(ELEC)=-23404.484 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=39.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18498.883 grad(E)=2.272 E(BOND)=598.742 E(ANGL)=230.730 | | E(DIHE)=2226.841 E(IMPR)=62.958 E(VDW )=1747.534 E(ELEC)=-23405.860 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=39.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18510.201 grad(E)=2.759 E(BOND)=599.508 E(ANGL)=227.537 | | E(DIHE)=2226.816 E(IMPR)=64.462 E(VDW )=1745.230 E(ELEC)=-23413.906 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=39.182 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18510.212 grad(E)=2.844 E(BOND)=599.624 E(ANGL)=227.490 | | E(DIHE)=2226.818 E(IMPR)=64.689 E(VDW )=1745.166 E(ELEC)=-23414.154 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=39.182 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18522.308 grad(E)=2.333 E(BOND)=602.023 E(ANGL)=225.303 | | E(DIHE)=2226.811 E(IMPR)=63.158 E(VDW )=1743.021 E(ELEC)=-23422.795 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=39.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18522.364 grad(E)=2.494 E(BOND)=602.384 E(ANGL)=225.260 | | E(DIHE)=2226.819 E(IMPR)=63.529 E(VDW )=1742.888 E(ELEC)=-23423.421 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=39.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18535.654 grad(E)=1.855 E(BOND)=600.427 E(ANGL)=223.285 | | E(DIHE)=2227.009 E(IMPR)=62.664 E(VDW )=1741.195 E(ELEC)=-23430.254 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=39.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18538.528 grad(E)=2.640 E(BOND)=601.264 E(ANGL)=223.514 | | E(DIHE)=2227.234 E(IMPR)=64.395 E(VDW )=1740.260 E(ELEC)=-23435.196 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=38.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18544.758 grad(E)=4.008 E(BOND)=604.269 E(ANGL)=223.823 | | E(DIHE)=2227.115 E(IMPR)=70.068 E(VDW )=1737.837 E(ELEC)=-23447.774 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=38.778 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18548.535 grad(E)=2.273 E(BOND)=601.808 E(ANGL)=223.126 | | E(DIHE)=2227.133 E(IMPR)=63.907 E(VDW )=1738.578 E(ELEC)=-23443.010 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=38.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18557.784 grad(E)=1.256 E(BOND)=602.481 E(ANGL)=222.085 | | E(DIHE)=2227.115 E(IMPR)=62.130 E(VDW )=1737.294 E(ELEC)=-23448.720 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=38.762 | | 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= 0.0001 ----------------------- | Etotal =-18558.381 grad(E)=1.492 E(BOND)=603.645 E(ANGL)=222.293 | | E(DIHE)=2227.137 E(IMPR)=62.331 E(VDW )=1736.954 E(ELEC)=-23450.578 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=38.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-18564.174 grad(E)=1.319 E(BOND)=602.196 E(ANGL)=221.060 | | E(DIHE)=2227.216 E(IMPR)=61.788 E(VDW )=1736.536 E(ELEC)=-23452.565 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=38.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18565.068 grad(E)=1.892 E(BOND)=602.136 E(ANGL)=220.796 | | E(DIHE)=2227.318 E(IMPR)=62.553 E(VDW )=1736.359 E(ELEC)=-23453.705 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=38.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18571.058 grad(E)=2.339 E(BOND)=600.638 E(ANGL)=220.220 | | E(DIHE)=2227.063 E(IMPR)=63.110 E(VDW )=1736.234 E(ELEC)=-23457.526 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=38.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18571.124 grad(E)=2.111 E(BOND)=600.665 E(ANGL)=220.196 | | E(DIHE)=2227.082 E(IMPR)=62.645 E(VDW )=1736.230 E(ELEC)=-23457.167 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18578.587 grad(E)=1.516 E(BOND)=598.891 E(ANGL)=219.541 | | E(DIHE)=2226.802 E(IMPR)=62.165 E(VDW )=1736.405 E(ELEC)=-23461.416 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=38.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18579.013 grad(E)=1.868 E(BOND)=598.806 E(ANGL)=219.649 | | E(DIHE)=2226.756 E(IMPR)=62.978 E(VDW )=1736.522 E(ELEC)=-23462.697 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=38.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18585.161 grad(E)=1.732 E(BOND)=597.813 E(ANGL)=219.442 | | E(DIHE)=2226.648 E(IMPR)=62.775 E(VDW )=1737.229 E(ELEC)=-23467.949 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=37.943 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18585.161 grad(E)=1.723 E(BOND)=597.809 E(ANGL)=219.438 | | E(DIHE)=2226.649 E(IMPR)=62.759 E(VDW )=1737.224 E(ELEC)=-23467.921 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=37.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18588.478 grad(E)=2.162 E(BOND)=597.202 E(ANGL)=219.716 | | E(DIHE)=2226.626 E(IMPR)=63.538 E(VDW )=1738.206 E(ELEC)=-23472.547 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=37.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18588.991 grad(E)=1.513 E(BOND)=597.110 E(ANGL)=219.483 | | E(DIHE)=2226.620 E(IMPR)=62.387 E(VDW )=1737.917 E(ELEC)=-23471.310 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=37.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18592.913 grad(E)=1.216 E(BOND)=596.074 E(ANGL)=219.415 | | E(DIHE)=2226.621 E(IMPR)=61.759 E(VDW )=1738.596 E(ELEC)=-23474.100 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=37.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18593.389 grad(E)=1.651 E(BOND)=595.912 E(ANGL)=219.638 | | E(DIHE)=2226.642 E(IMPR)=62.219 E(VDW )=1738.961 E(ELEC)=-23475.460 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=37.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18598.006 grad(E)=1.635 E(BOND)=595.698 E(ANGL)=219.304 | | E(DIHE)=2226.803 E(IMPR)=61.821 E(VDW )=1740.341 E(ELEC)=-23480.564 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=37.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18598.018 grad(E)=1.720 E(BOND)=595.726 E(ANGL)=219.317 | | E(DIHE)=2226.813 E(IMPR)=61.951 E(VDW )=1740.420 E(ELEC)=-23480.832 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=37.628 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18604.039 grad(E)=1.083 E(BOND)=596.966 E(ANGL)=218.528 | | E(DIHE)=2226.680 E(IMPR)=61.357 E(VDW )=1742.194 E(ELEC)=-23488.241 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=37.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18604.633 grad(E)=1.360 E(BOND)=598.173 E(ANGL)=218.635 | | E(DIHE)=2226.659 E(IMPR)=61.813 E(VDW )=1743.036 E(ELEC)=-23491.398 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-18609.619 grad(E)=1.265 E(BOND)=599.140 E(ANGL)=218.292 | | E(DIHE)=2226.669 E(IMPR)=61.778 E(VDW )=1744.777 E(ELEC)=-23498.586 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=37.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18609.842 grad(E)=1.555 E(BOND)=599.722 E(ANGL)=218.404 | | E(DIHE)=2226.679 E(IMPR)=62.257 E(VDW )=1745.270 E(ELEC)=-23500.455 | | E(HARM)=0.000 E(CDIH)=0.992 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18612.412 grad(E)=2.163 E(BOND)=601.377 E(ANGL)=217.964 | | E(DIHE)=2226.489 E(IMPR)=64.045 E(VDW )=1747.737 E(ELEC)=-23508.150 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=37.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18613.300 grad(E)=1.337 E(BOND)=600.478 E(ANGL)=217.918 | | E(DIHE)=2226.544 E(IMPR)=62.298 E(VDW )=1746.865 E(ELEC)=-23505.573 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=37.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18616.805 grad(E)=1.000 E(BOND)=600.000 E(ANGL)=216.984 | | E(DIHE)=2226.510 E(IMPR)=61.938 E(VDW )=1748.055 E(ELEC)=-23508.403 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=37.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-18617.368 grad(E)=1.381 E(BOND)=600.170 E(ANGL)=216.690 | | E(DIHE)=2226.502 E(IMPR)=62.442 E(VDW )=1748.808 E(ELEC)=-23510.068 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=37.028 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18619.206 grad(E)=2.219 E(BOND)=600.793 E(ANGL)=216.322 | | E(DIHE)=2226.355 E(IMPR)=63.680 E(VDW )=1750.815 E(ELEC)=-23515.181 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=36.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18619.995 grad(E)=1.348 E(BOND)=600.311 E(ANGL)=216.305 | | E(DIHE)=2226.400 E(IMPR)=62.260 E(VDW )=1750.073 E(ELEC)=-23513.378 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=36.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18622.981 grad(E)=1.007 E(BOND)=600.544 E(ANGL)=216.386 | | E(DIHE)=2226.317 E(IMPR)=61.750 E(VDW )=1751.230 E(ELEC)=-23517.131 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=36.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18623.097 grad(E)=1.205 E(BOND)=600.744 E(ANGL)=216.500 | | E(DIHE)=2226.301 E(IMPR)=61.961 E(VDW )=1751.523 E(ELEC)=-23518.030 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=36.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18626.131 grad(E)=1.140 E(BOND)=600.487 E(ANGL)=216.462 | | E(DIHE)=2226.393 E(IMPR)=61.836 E(VDW )=1752.782 E(ELEC)=-23521.853 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=36.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18626.290 grad(E)=1.425 E(BOND)=600.578 E(ANGL)=216.570 | | E(DIHE)=2226.426 E(IMPR)=62.193 E(VDW )=1753.163 E(ELEC)=-23522.946 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=36.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18628.811 grad(E)=1.552 E(BOND)=599.968 E(ANGL)=216.291 | | E(DIHE)=2226.533 E(IMPR)=62.505 E(VDW )=1755.022 E(ELEC)=-23526.736 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=36.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18628.928 grad(E)=1.259 E(BOND)=599.977 E(ANGL)=216.274 | | E(DIHE)=2226.512 E(IMPR)=62.080 E(VDW )=1754.685 E(ELEC)=-23526.079 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=36.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18631.755 grad(E)=0.789 E(BOND)=598.985 E(ANGL)=215.739 | | E(DIHE)=2226.506 E(IMPR)=61.405 E(VDW )=1755.893 E(ELEC)=-23527.892 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=36.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-18632.211 grad(E)=1.011 E(BOND)=598.758 E(ANGL)=215.659 | | E(DIHE)=2226.518 E(IMPR)=61.560 E(VDW )=1756.650 E(ELEC)=-23528.965 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=36.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-18634.553 grad(E)=0.932 E(BOND)=598.594 E(ANGL)=215.331 | | E(DIHE)=2226.605 E(IMPR)=61.275 E(VDW )=1758.097 E(ELEC)=-23531.979 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=36.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18634.579 grad(E)=1.034 E(BOND)=598.642 E(ANGL)=215.338 | | E(DIHE)=2226.618 E(IMPR)=61.367 E(VDW )=1758.273 E(ELEC)=-23532.332 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=36.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18636.123 grad(E)=1.369 E(BOND)=599.570 E(ANGL)=215.750 | | E(DIHE)=2226.939 E(IMPR)=61.254 E(VDW )=1760.167 E(ELEC)=-23537.128 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=36.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18636.336 grad(E)=0.980 E(BOND)=599.215 E(ANGL)=215.560 | | E(DIHE)=2226.853 E(IMPR)=60.889 E(VDW )=1759.666 E(ELEC)=-23535.890 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=36.408 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18638.504 grad(E)=0.708 E(BOND)=599.929 E(ANGL)=215.656 | | E(DIHE)=2226.840 E(IMPR)=60.563 E(VDW )=1761.110 E(ELEC)=-23539.843 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=36.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18638.851 grad(E)=0.966 E(BOND)=600.646 E(ANGL)=215.907 | | E(DIHE)=2226.841 E(IMPR)=60.768 E(VDW )=1761.991 E(ELEC)=-23542.175 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=36.275 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18641.299 grad(E)=1.095 E(BOND)=601.475 E(ANGL)=214.840 | | E(DIHE)=2227.062 E(IMPR)=60.955 E(VDW )=1764.381 E(ELEC)=-23547.207 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=36.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18641.299 grad(E)=1.098 E(BOND)=601.478 E(ANGL)=214.838 | | E(DIHE)=2227.063 E(IMPR)=60.959 E(VDW )=1764.388 E(ELEC)=-23547.220 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=36.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18642.990 grad(E)=1.368 E(BOND)=602.130 E(ANGL)=213.598 | | E(DIHE)=2227.146 E(IMPR)=61.656 E(VDW )=1766.912 E(ELEC)=-23551.661 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=36.205 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18643.169 grad(E)=1.012 E(BOND)=601.858 E(ANGL)=213.812 | | E(DIHE)=2227.123 E(IMPR)=61.131 E(VDW )=1766.300 E(ELEC)=-23550.612 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=36.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18644.962 grad(E)=0.833 E(BOND)=601.981 E(ANGL)=213.403 | | E(DIHE)=2227.098 E(IMPR)=61.073 E(VDW )=1768.015 E(ELEC)=-23553.687 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=36.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18644.991 grad(E)=0.944 E(BOND)=602.057 E(ANGL)=213.376 | | E(DIHE)=2227.097 E(IMPR)=61.196 E(VDW )=1768.273 E(ELEC)=-23554.138 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=36.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18646.663 grad(E)=0.947 E(BOND)=602.330 E(ANGL)=213.364 | | E(DIHE)=2227.132 E(IMPR)=61.084 E(VDW )=1770.166 E(ELEC)=-23557.792 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=36.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18646.668 grad(E)=1.001 E(BOND)=602.367 E(ANGL)=213.377 | | E(DIHE)=2227.135 E(IMPR)=61.131 E(VDW )=1770.279 E(ELEC)=-23558.004 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=36.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18648.356 grad(E)=0.871 E(BOND)=602.666 E(ANGL)=213.529 | | E(DIHE)=2227.209 E(IMPR)=60.895 E(VDW )=1772.261 E(ELEC)=-23561.936 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=36.161 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18648.356 grad(E)=0.876 E(BOND)=602.670 E(ANGL)=213.532 | | E(DIHE)=2227.210 E(IMPR)=60.900 E(VDW )=1772.275 E(ELEC)=-23561.963 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=36.161 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18650.107 grad(E)=0.646 E(BOND)=602.337 E(ANGL)=213.307 | | E(DIHE)=2227.237 E(IMPR)=60.503 E(VDW )=1773.738 E(ELEC)=-23564.294 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=36.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18650.354 grad(E)=0.876 E(BOND)=602.380 E(ANGL)=213.335 | | E(DIHE)=2227.260 E(IMPR)=60.575 E(VDW )=1774.556 E(ELEC)=-23565.556 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=36.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18650.927 grad(E)=1.869 E(BOND)=601.249 E(ANGL)=213.143 | | E(DIHE)=2227.218 E(IMPR)=61.735 E(VDW )=1776.975 E(ELEC)=-23568.346 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=36.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-18651.520 grad(E)=1.027 E(BOND)=601.593 E(ANGL)=213.135 | | E(DIHE)=2227.231 E(IMPR)=60.660 E(VDW )=1775.950 E(ELEC)=-23567.186 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=36.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-18653.048 grad(E)=0.628 E(BOND)=600.771 E(ANGL)=212.962 | | E(DIHE)=2227.191 E(IMPR)=60.385 E(VDW )=1777.392 E(ELEC)=-23568.806 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=36.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18653.211 grad(E)=0.783 E(BOND)=600.558 E(ANGL)=212.989 | | E(DIHE)=2227.177 E(IMPR)=60.498 E(VDW )=1778.058 E(ELEC)=-23569.534 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=36.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18654.470 grad(E)=0.666 E(BOND)=600.558 E(ANGL)=212.731 | | E(DIHE)=2227.253 E(IMPR)=60.590 E(VDW )=1779.247 E(ELEC)=-23571.884 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=36.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18654.576 grad(E)=0.872 E(BOND)=600.651 E(ANGL)=212.693 | | E(DIHE)=2227.287 E(IMPR)=60.833 E(VDW )=1779.715 E(ELEC)=-23572.790 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=36.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18655.772 grad(E)=0.838 E(BOND)=601.467 E(ANGL)=212.620 | | E(DIHE)=2227.471 E(IMPR)=60.711 E(VDW )=1781.404 E(ELEC)=-23576.493 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=36.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18655.790 grad(E)=0.740 E(BOND)=601.342 E(ANGL)=212.604 | | E(DIHE)=2227.450 E(IMPR)=60.638 E(VDW )=1781.215 E(ELEC)=-23576.087 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=36.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18657.030 grad(E)=0.560 E(BOND)=601.627 E(ANGL)=212.408 | | E(DIHE)=2227.395 E(IMPR)=60.416 E(VDW )=1782.386 E(ELEC)=-23578.302 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=36.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-18657.290 grad(E)=0.802 E(BOND)=602.017 E(ANGL)=212.385 | | E(DIHE)=2227.368 E(IMPR)=60.540 E(VDW )=1783.239 E(ELEC)=-23579.879 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=36.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-18658.553 grad(E)=1.014 E(BOND)=602.468 E(ANGL)=211.849 | | E(DIHE)=2227.613 E(IMPR)=60.353 E(VDW )=1785.409 E(ELEC)=-23583.313 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18658.585 grad(E)=0.869 E(BOND)=602.361 E(ANGL)=211.892 | | E(DIHE)=2227.577 E(IMPR)=60.260 E(VDW )=1785.107 E(ELEC)=-23582.845 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=36.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18659.717 grad(E)=0.929 E(BOND)=602.778 E(ANGL)=211.324 | | E(DIHE)=2227.701 E(IMPR)=60.254 E(VDW )=1787.123 E(ELEC)=-23586.043 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=36.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18659.735 grad(E)=0.819 E(BOND)=602.704 E(ANGL)=211.370 | | E(DIHE)=2227.685 E(IMPR)=60.161 E(VDW )=1786.894 E(ELEC)=-23585.685 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=36.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18661.036 grad(E)=0.574 E(BOND)=603.170 E(ANGL)=211.046 | | E(DIHE)=2227.528 E(IMPR)=60.102 E(VDW )=1788.536 E(ELEC)=-23588.641 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=36.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-18661.141 grad(E)=0.727 E(BOND)=603.455 E(ANGL)=210.999 | | E(DIHE)=2227.476 E(IMPR)=60.255 E(VDW )=1789.163 E(ELEC)=-23589.747 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18662.214 grad(E)=0.837 E(BOND)=603.885 E(ANGL)=211.048 | | E(DIHE)=2227.414 E(IMPR)=60.323 E(VDW )=1790.946 E(ELEC)=-23593.096 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=36.437 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18662.215 grad(E)=0.811 E(BOND)=603.864 E(ANGL)=211.042 | | E(DIHE)=2227.415 E(IMPR)=60.300 E(VDW )=1790.890 E(ELEC)=-23592.994 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=36.437 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18663.382 grad(E)=0.621 E(BOND)=604.020 E(ANGL)=211.224 | | E(DIHE)=2227.363 E(IMPR)=60.124 E(VDW )=1792.524 E(ELEC)=-23595.862 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=36.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-18663.391 grad(E)=0.675 E(BOND)=604.064 E(ANGL)=211.258 | | E(DIHE)=2227.359 E(IMPR)=60.158 E(VDW )=1792.682 E(ELEC)=-23596.134 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=36.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18664.557 grad(E)=0.515 E(BOND)=603.418 E(ANGL)=211.334 | | E(DIHE)=2227.272 E(IMPR)=59.955 E(VDW )=1793.902 E(ELEC)=-23597.651 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=36.408 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18664.819 grad(E)=0.747 E(BOND)=603.135 E(ANGL)=211.523 | | E(DIHE)=2227.217 E(IMPR)=60.039 E(VDW )=1794.837 E(ELEC)=-23598.782 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=36.404 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18665.720 grad(E)=1.177 E(BOND)=602.343 E(ANGL)=211.730 | | E(DIHE)=2227.327 E(IMPR)=60.316 E(VDW )=1797.197 E(ELEC)=-23601.913 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=36.437 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-18665.862 grad(E)=0.835 E(BOND)=602.484 E(ANGL)=211.626 | | E(DIHE)=2227.294 E(IMPR)=59.992 E(VDW )=1796.552 E(ELEC)=-23601.072 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=36.427 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18666.955 grad(E)=0.693 E(BOND)=602.144 E(ANGL)=211.839 | | E(DIHE)=2227.523 E(IMPR)=59.691 E(VDW )=1798.317 E(ELEC)=-23603.778 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=36.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18666.957 grad(E)=0.726 E(BOND)=602.138 E(ANGL)=211.857 | | E(DIHE)=2227.535 E(IMPR)=59.706 E(VDW )=1798.406 E(ELEC)=-23603.912 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=36.460 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18667.966 grad(E)=0.567 E(BOND)=602.160 E(ANGL)=211.900 | | E(DIHE)=2227.637 E(IMPR)=59.507 E(VDW )=1799.743 E(ELEC)=-23606.228 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=36.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-18668.018 grad(E)=0.698 E(BOND)=602.222 E(ANGL)=211.950 | | E(DIHE)=2227.668 E(IMPR)=59.579 E(VDW )=1800.127 E(ELEC)=-23606.882 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=36.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18668.816 grad(E)=0.814 E(BOND)=602.496 E(ANGL)=211.776 | | E(DIHE)=2227.717 E(IMPR)=59.689 E(VDW )=1801.656 E(ELEC)=-23609.456 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=36.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18668.845 grad(E)=0.677 E(BOND)=602.422 E(ANGL)=211.782 | | E(DIHE)=2227.708 E(IMPR)=59.575 E(VDW )=1801.412 E(ELEC)=-23609.052 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=36.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18669.763 grad(E)=0.542 E(BOND)=602.585 E(ANGL)=211.419 | | E(DIHE)=2227.679 E(IMPR)=59.520 E(VDW )=1802.640 E(ELEC)=-23610.930 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=36.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18669.795 grad(E)=0.646 E(BOND)=602.665 E(ANGL)=211.368 | | E(DIHE)=2227.675 E(IMPR)=59.598 E(VDW )=1802.920 E(ELEC)=-23611.350 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=36.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18670.697 grad(E)=0.768 E(BOND)=602.897 E(ANGL)=211.270 | | E(DIHE)=2227.818 E(IMPR)=59.371 E(VDW )=1804.381 E(ELEC)=-23613.793 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=36.522 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-18670.699 grad(E)=0.802 E(BOND)=602.916 E(ANGL)=211.271 | | E(DIHE)=2227.825 E(IMPR)=59.383 E(VDW )=1804.447 E(ELEC)=-23613.902 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=36.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18671.420 grad(E)=0.798 E(BOND)=603.598 E(ANGL)=211.451 | | E(DIHE)=2227.958 E(IMPR)=59.217 E(VDW )=1805.988 E(ELEC)=-23617.037 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=36.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-18671.451 grad(E)=0.649 E(BOND)=603.456 E(ANGL)=211.402 | | E(DIHE)=2227.934 E(IMPR)=59.144 E(VDW )=1805.725 E(ELEC)=-23616.510 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=36.576 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18672.221 grad(E)=0.468 E(BOND)=603.871 E(ANGL)=211.382 | | E(DIHE)=2227.918 E(IMPR)=59.138 E(VDW )=1806.527 E(ELEC)=-23618.462 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=36.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-18672.593 grad(E)=0.667 E(BOND)=604.625 E(ANGL)=211.485 | | E(DIHE)=2227.901 E(IMPR)=59.412 E(VDW )=1807.610 E(ELEC)=-23621.048 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=36.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18673.329 grad(E)=1.000 E(BOND)=605.256 E(ANGL)=211.048 | | E(DIHE)=2228.098 E(IMPR)=59.761 E(VDW )=1809.592 E(ELEC)=-23624.585 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=36.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-18673.436 grad(E)=0.716 E(BOND)=605.035 E(ANGL)=211.124 | | E(DIHE)=2228.044 E(IMPR)=59.477 E(VDW )=1809.066 E(ELEC)=-23623.661 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=36.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18674.355 grad(E)=0.567 E(BOND)=604.871 E(ANGL)=210.558 | | E(DIHE)=2228.128 E(IMPR)=59.600 E(VDW )=1810.630 E(ELEC)=-23625.677 | | E(HARM)=0.000 E(CDIH)=0.882 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18674.362 grad(E)=0.619 E(BOND)=604.875 E(ANGL)=210.515 | | E(DIHE)=2228.137 E(IMPR)=59.658 E(VDW )=1810.788 E(ELEC)=-23625.877 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=36.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18675.181 grad(E)=0.583 E(BOND)=604.433 E(ANGL)=210.379 | | E(DIHE)=2228.157 E(IMPR)=59.643 E(VDW )=1812.171 E(ELEC)=-23627.500 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=36.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-18675.209 grad(E)=0.700 E(BOND)=604.372 E(ANGL)=210.371 | | E(DIHE)=2228.163 E(IMPR)=59.726 E(VDW )=1812.482 E(ELEC)=-23627.859 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=36.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18675.969 grad(E)=0.760 E(BOND)=604.171 E(ANGL)=210.505 | | E(DIHE)=2228.238 E(IMPR)=59.741 E(VDW )=1814.244 E(ELEC)=-23630.372 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=36.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18675.977 grad(E)=0.686 E(BOND)=604.175 E(ANGL)=210.482 | | E(DIHE)=2228.230 E(IMPR)=59.690 E(VDW )=1814.078 E(ELEC)=-23630.139 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=36.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18676.860 grad(E)=0.517 E(BOND)=604.187 E(ANGL)=210.782 | | E(DIHE)=2228.354 E(IMPR)=59.431 E(VDW )=1815.588 E(ELEC)=-23632.678 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=36.642 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18676.896 grad(E)=0.623 E(BOND)=604.233 E(ANGL)=210.886 | | E(DIHE)=2228.387 E(IMPR)=59.465 E(VDW )=1815.965 E(ELEC)=-23633.304 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=36.639 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18677.822 grad(E)=0.502 E(BOND)=604.058 E(ANGL)=210.840 | | E(DIHE)=2228.410 E(IMPR)=59.265 E(VDW )=1817.555 E(ELEC)=-23635.398 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=36.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18677.870 grad(E)=0.620 E(BOND)=604.069 E(ANGL)=210.867 | | E(DIHE)=2228.419 E(IMPR)=59.309 E(VDW )=1818.013 E(ELEC)=-23635.990 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=36.574 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18678.411 grad(E)=0.987 E(BOND)=603.783 E(ANGL)=210.382 | | E(DIHE)=2228.414 E(IMPR)=59.765 E(VDW )=1820.138 E(ELEC)=-23638.293 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=36.512 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-18678.541 grad(E)=0.659 E(BOND)=603.811 E(ANGL)=210.492 | | E(DIHE)=2228.414 E(IMPR)=59.439 E(VDW )=1819.484 E(ELEC)=-23637.593 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=36.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18679.255 grad(E)=0.572 E(BOND)=603.765 E(ANGL)=210.012 | | E(DIHE)=2228.378 E(IMPR)=59.542 E(VDW )=1820.943 E(ELEC)=-23639.267 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=36.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18679.258 grad(E)=0.609 E(BOND)=603.773 E(ANGL)=209.987 | | E(DIHE)=2228.376 E(IMPR)=59.575 E(VDW )=1821.044 E(ELEC)=-23639.381 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=36.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18679.794 grad(E)=0.736 E(BOND)=604.173 E(ANGL)=209.834 | | E(DIHE)=2228.323 E(IMPR)=59.768 E(VDW )=1822.299 E(ELEC)=-23641.536 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=36.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18679.803 grad(E)=0.650 E(BOND)=604.117 E(ANGL)=209.843 | | E(DIHE)=2228.329 E(IMPR)=59.698 E(VDW )=1822.158 E(ELEC)=-23641.296 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=36.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18680.526 grad(E)=0.411 E(BOND)=604.649 E(ANGL)=209.951 | | E(DIHE)=2228.302 E(IMPR)=59.542 E(VDW )=1823.221 E(ELEC)=-23643.519 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=36.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18680.614 grad(E)=0.523 E(BOND)=604.988 E(ANGL)=210.059 | | E(DIHE)=2228.292 E(IMPR)=59.584 E(VDW )=1823.746 E(ELEC)=-23644.601 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=36.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18681.355 grad(E)=0.402 E(BOND)=605.100 E(ANGL)=209.939 | | E(DIHE)=2228.349 E(IMPR)=59.490 E(VDW )=1824.769 E(ELEC)=-23646.263 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=36.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-18681.510 grad(E)=0.578 E(BOND)=605.313 E(ANGL)=209.942 | | E(DIHE)=2228.395 E(IMPR)=59.550 E(VDW )=1825.507 E(ELEC)=-23647.441 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=36.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-18681.815 grad(E)=1.054 E(BOND)=605.574 E(ANGL)=209.667 | | E(DIHE)=2228.455 E(IMPR)=59.661 E(VDW )=1827.187 E(ELEC)=-23649.507 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=36.292 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-18682.050 grad(E)=0.592 E(BOND)=605.413 E(ANGL)=209.737 | | E(DIHE)=2228.428 E(IMPR)=59.369 E(VDW )=1826.514 E(ELEC)=-23648.689 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=36.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18682.728 grad(E)=0.448 E(BOND)=605.475 E(ANGL)=209.522 | | E(DIHE)=2228.314 E(IMPR)=59.289 E(VDW )=1827.450 E(ELEC)=-23649.927 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=36.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18682.775 grad(E)=0.566 E(BOND)=605.550 E(ANGL)=209.483 | | E(DIHE)=2228.277 E(IMPR)=59.347 E(VDW )=1827.773 E(ELEC)=-23650.347 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=36.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18683.379 grad(E)=0.658 E(BOND)=605.550 E(ANGL)=209.654 | | E(DIHE)=2228.243 E(IMPR)=59.319 E(VDW )=1828.773 E(ELEC)=-23652.046 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=36.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18683.384 grad(E)=0.603 E(BOND)=605.539 E(ANGL)=209.633 | | E(DIHE)=2228.245 E(IMPR)=59.288 E(VDW )=1828.691 E(ELEC)=-23651.908 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=36.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18683.960 grad(E)=0.588 E(BOND)=605.371 E(ANGL)=209.987 | | E(DIHE)=2228.258 E(IMPR)=59.150 E(VDW )=1829.536 E(ELEC)=-23653.385 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=36.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18683.962 grad(E)=0.557 E(BOND)=605.373 E(ANGL)=209.964 | | E(DIHE)=2228.257 E(IMPR)=59.138 E(VDW )=1829.492 E(ELEC)=-23653.309 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=36.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18684.599 grad(E)=0.389 E(BOND)=605.069 E(ANGL)=210.171 | | E(DIHE)=2228.175 E(IMPR)=59.024 E(VDW )=1830.063 E(ELEC)=-23654.223 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=36.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18684.659 grad(E)=0.499 E(BOND)=605.000 E(ANGL)=210.294 | | E(DIHE)=2228.144 E(IMPR)=59.074 E(VDW )=1830.303 E(ELEC)=-23654.599 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=36.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-18685.349 grad(E)=0.423 E(BOND)=604.574 E(ANGL)=209.999 | | E(DIHE)=2228.095 E(IMPR)=59.048 E(VDW )=1830.853 E(ELEC)=-23655.048 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=36.289 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18685.389 grad(E)=0.531 E(BOND)=604.502 E(ANGL)=209.950 | | E(DIHE)=2228.082 E(IMPR)=59.101 E(VDW )=1831.024 E(ELEC)=-23655.182 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=36.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18685.708 grad(E)=0.892 E(BOND)=604.254 E(ANGL)=209.646 | | E(DIHE)=2228.197 E(IMPR)=59.489 E(VDW )=1831.745 E(ELEC)=-23656.182 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=36.292 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18685.856 grad(E)=0.538 E(BOND)=604.300 E(ANGL)=209.727 | | E(DIHE)=2228.154 E(IMPR)=59.168 E(VDW )=1831.482 E(ELEC)=-23655.825 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=36.292 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18686.446 grad(E)=0.387 E(BOND)=604.284 E(ANGL)=209.593 | | E(DIHE)=2228.224 E(IMPR)=59.202 E(VDW )=1831.922 E(ELEC)=-23656.814 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=36.292 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18686.490 grad(E)=0.489 E(BOND)=604.335 E(ANGL)=209.582 | | E(DIHE)=2228.251 E(IMPR)=59.279 E(VDW )=1832.083 E(ELEC)=-23657.166 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=36.292 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18686.872 grad(E)=0.744 E(BOND)=604.663 E(ANGL)=209.515 | | E(DIHE)=2228.170 E(IMPR)=59.566 E(VDW )=1832.481 E(ELEC)=-23658.422 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=36.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-18686.903 grad(E)=0.575 E(BOND)=604.573 E(ANGL)=209.517 | | E(DIHE)=2228.187 E(IMPR)=59.427 E(VDW )=1832.395 E(ELEC)=-23658.155 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=36.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18687.425 grad(E)=0.374 E(BOND)=604.941 E(ANGL)=209.407 | | E(DIHE)=2228.100 E(IMPR)=59.416 E(VDW )=1832.673 E(ELEC)=-23659.133 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=36.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-18687.464 grad(E)=0.465 E(BOND)=605.118 E(ANGL)=209.397 | | E(DIHE)=2228.070 E(IMPR)=59.479 E(VDW )=1832.777 E(ELEC)=-23659.485 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=36.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18687.929 grad(E)=0.441 E(BOND)=605.266 E(ANGL)=209.054 | | E(DIHE)=2228.079 E(IMPR)=59.452 E(VDW )=1833.018 E(ELEC)=-23660.000 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=36.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18687.964 grad(E)=0.575 E(BOND)=605.349 E(ANGL)=208.950 | | E(DIHE)=2228.083 E(IMPR)=59.519 E(VDW )=1833.106 E(ELEC)=-23660.182 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=36.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18688.371 grad(E)=0.614 E(BOND)=605.611 E(ANGL)=208.629 | | E(DIHE)=2228.094 E(IMPR)=59.499 E(VDW )=1833.467 E(ELEC)=-23660.930 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=36.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18688.386 grad(E)=0.510 E(BOND)=605.554 E(ANGL)=208.669 | | E(DIHE)=2228.092 E(IMPR)=59.452 E(VDW )=1833.409 E(ELEC)=-23660.814 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=36.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18688.833 grad(E)=0.363 E(BOND)=605.690 E(ANGL)=208.603 | | E(DIHE)=2228.037 E(IMPR)=59.420 E(VDW )=1833.664 E(ELEC)=-23661.533 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=36.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-18688.896 grad(E)=0.487 E(BOND)=605.804 E(ANGL)=208.595 | | E(DIHE)=2228.010 E(IMPR)=59.505 E(VDW )=1833.804 E(ELEC)=-23661.916 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=36.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18689.386 grad(E)=0.484 E(BOND)=606.014 E(ANGL)=208.648 | | E(DIHE)=2227.957 E(IMPR)=59.568 E(VDW )=1834.106 E(ELEC)=-23663.054 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=36.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18689.388 grad(E)=0.512 E(BOND)=606.034 E(ANGL)=208.656 | | E(DIHE)=2227.954 E(IMPR)=59.586 E(VDW )=1834.124 E(ELEC)=-23663.121 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=36.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18689.820 grad(E)=0.515 E(BOND)=606.043 E(ANGL)=208.590 | | E(DIHE)=2228.043 E(IMPR)=59.398 E(VDW )=1834.444 E(ELEC)=-23663.789 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=36.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18689.826 grad(E)=0.455 E(BOND)=606.031 E(ANGL)=208.590 | | E(DIHE)=2228.033 E(IMPR)=59.385 E(VDW )=1834.408 E(ELEC)=-23663.717 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=36.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18690.304 grad(E)=0.313 E(BOND)=605.659 E(ANGL)=208.384 | | E(DIHE)=2228.006 E(IMPR)=59.328 E(VDW )=1834.660 E(ELEC)=-23663.808 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=36.642 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18690.386 grad(E)=0.420 E(BOND)=605.503 E(ANGL)=208.305 | | E(DIHE)=2227.992 E(IMPR)=59.372 E(VDW )=1834.820 E(ELEC)=-23663.861 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=36.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-18690.819 grad(E)=0.561 E(BOND)=604.910 E(ANGL)=208.412 | | E(DIHE)=2228.053 E(IMPR)=59.304 E(VDW )=1835.130 E(ELEC)=-23664.089 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=36.667 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18690.823 grad(E)=0.512 E(BOND)=604.949 E(ANGL)=208.397 | | E(DIHE)=2228.048 E(IMPR)=59.288 E(VDW )=1835.103 E(ELEC)=-23664.070 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=36.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18691.165 grad(E)=0.557 E(BOND)=604.682 E(ANGL)=208.576 | | E(DIHE)=2228.039 E(IMPR)=59.329 E(VDW )=1835.372 E(ELEC)=-23664.606 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=36.661 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18691.182 grad(E)=0.448 E(BOND)=604.714 E(ANGL)=208.534 | | E(DIHE)=2228.040 E(IMPR)=59.272 E(VDW )=1835.323 E(ELEC)=-23664.510 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=36.661 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18691.566 grad(E)=0.333 E(BOND)=604.688 E(ANGL)=208.606 | | E(DIHE)=2227.980 E(IMPR)=59.284 E(VDW )=1835.491 E(ELEC)=-23665.054 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=36.642 | | 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= 0.0001 ----------------------- | Etotal =-18691.638 grad(E)=0.467 E(BOND)=604.716 E(ANGL)=208.685 | | E(DIHE)=2227.942 E(IMPR)=59.387 E(VDW )=1835.605 E(ELEC)=-23665.411 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=36.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18692.007 grad(E)=0.545 E(BOND)=604.757 E(ANGL)=208.610 | | E(DIHE)=2227.962 E(IMPR)=59.533 E(VDW )=1835.896 E(ELEC)=-23666.169 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=36.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18692.021 grad(E)=0.451 E(BOND)=604.734 E(ANGL)=208.612 | | E(DIHE)=2227.958 E(IMPR)=59.466 E(VDW )=1835.848 E(ELEC)=-23666.049 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=36.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18692.422 grad(E)=0.373 E(BOND)=604.739 E(ANGL)=208.522 | | E(DIHE)=2228.072 E(IMPR)=59.385 E(VDW )=1836.087 E(ELEC)=-23666.581 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=36.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18692.428 grad(E)=0.420 E(BOND)=604.753 E(ANGL)=208.517 | | E(DIHE)=2228.088 E(IMPR)=59.401 E(VDW )=1836.122 E(ELEC)=-23666.656 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=36.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18692.833 grad(E)=0.401 E(BOND)=604.962 E(ANGL)=208.537 | | E(DIHE)=2228.061 E(IMPR)=59.359 E(VDW )=1836.339 E(ELEC)=-23667.390 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=36.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18692.841 grad(E)=0.464 E(BOND)=605.014 E(ANGL)=208.551 | | E(DIHE)=2228.057 E(IMPR)=59.383 E(VDW )=1836.377 E(ELEC)=-23667.514 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=36.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18693.072 grad(E)=0.713 E(BOND)=605.537 E(ANGL)=208.786 | | E(DIHE)=2228.051 E(IMPR)=59.353 E(VDW )=1836.612 E(ELEC)=-23668.651 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=36.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-18693.128 grad(E)=0.474 E(BOND)=605.356 E(ANGL)=208.701 | | E(DIHE)=2228.053 E(IMPR)=59.273 E(VDW )=1836.538 E(ELEC)=-23668.303 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=36.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18693.498 grad(E)=0.316 E(BOND)=605.744 E(ANGL)=208.915 | | E(DIHE)=2228.071 E(IMPR)=59.075 E(VDW )=1836.704 E(ELEC)=-23669.232 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=36.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18693.531 grad(E)=0.400 E(BOND)=605.934 E(ANGL)=209.022 | | E(DIHE)=2228.079 E(IMPR)=59.055 E(VDW )=1836.773 E(ELEC)=-23669.609 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=36.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18693.881 grad(E)=0.369 E(BOND)=605.940 E(ANGL)=209.065 | | E(DIHE)=2228.054 E(IMPR)=58.997 E(VDW )=1836.960 E(ELEC)=-23670.076 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=36.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18693.897 grad(E)=0.455 E(BOND)=605.961 E(ANGL)=209.088 | | E(DIHE)=2228.048 E(IMPR)=59.025 E(VDW )=1837.012 E(ELEC)=-23670.199 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=36.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18694.215 grad(E)=0.444 E(BOND)=605.747 E(ANGL)=209.084 | | E(DIHE)=2228.113 E(IMPR)=58.834 E(VDW )=1837.212 E(ELEC)=-23670.360 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=36.331 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18694.220 grad(E)=0.390 E(BOND)=605.763 E(ANGL)=209.079 | | E(DIHE)=2228.106 E(IMPR)=58.830 E(VDW )=1837.188 E(ELEC)=-23670.342 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=36.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18694.566 grad(E)=0.287 E(BOND)=605.573 E(ANGL)=209.054 | | E(DIHE)=2228.106 E(IMPR)=58.769 E(VDW )=1837.266 E(ELEC)=-23670.513 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=36.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-18694.657 grad(E)=0.414 E(BOND)=605.480 E(ANGL)=209.075 | | E(DIHE)=2228.109 E(IMPR)=58.796 E(VDW )=1837.335 E(ELEC)=-23670.654 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=36.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18694.813 grad(E)=0.785 E(BOND)=605.423 E(ANGL)=209.259 | | E(DIHE)=2228.051 E(IMPR)=58.980 E(VDW )=1837.452 E(ELEC)=-23671.195 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=36.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-18694.923 grad(E)=0.451 E(BOND)=605.418 E(ANGL)=209.169 | | E(DIHE)=2228.073 E(IMPR)=58.789 E(VDW )=1837.404 E(ELEC)=-23670.985 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=36.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18695.262 grad(E)=0.287 E(BOND)=605.374 E(ANGL)=209.201 | | E(DIHE)=2228.019 E(IMPR)=58.740 E(VDW )=1837.472 E(ELEC)=-23671.271 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=36.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18695.290 grad(E)=0.357 E(BOND)=605.389 E(ANGL)=209.234 | | E(DIHE)=2227.999 E(IMPR)=58.767 E(VDW )=1837.500 E(ELEC)=-23671.379 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=36.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18695.602 grad(E)=0.293 E(BOND)=605.158 E(ANGL)=209.101 | | E(DIHE)=2228.000 E(IMPR)=58.779 E(VDW )=1837.462 E(ELEC)=-23671.312 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=36.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18695.646 grad(E)=0.407 E(BOND)=605.070 E(ANGL)=209.054 | | E(DIHE)=2228.003 E(IMPR)=58.841 E(VDW )=1837.444 E(ELEC)=-23671.275 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=36.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18695.943 grad(E)=0.471 E(BOND)=604.849 E(ANGL)=208.806 | | E(DIHE)=2227.891 E(IMPR)=58.925 E(VDW )=1837.293 E(ELEC)=-23670.971 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=36.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18695.951 grad(E)=0.401 E(BOND)=604.869 E(ANGL)=208.834 | | E(DIHE)=2227.906 E(IMPR)=58.883 E(VDW )=1837.314 E(ELEC)=-23671.014 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=36.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18696.266 grad(E)=0.364 E(BOND)=604.955 E(ANGL)=208.697 | | E(DIHE)=2227.825 E(IMPR)=58.885 E(VDW )=1837.124 E(ELEC)=-23671.045 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=36.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18696.267 grad(E)=0.387 E(BOND)=604.965 E(ANGL)=208.692 | | E(DIHE)=2227.820 E(IMPR)=58.895 E(VDW )=1837.112 E(ELEC)=-23671.047 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=36.456 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18696.553 grad(E)=0.441 E(BOND)=605.306 E(ANGL)=208.614 | | E(DIHE)=2227.830 E(IMPR)=58.926 E(VDW )=1836.861 E(ELEC)=-23671.398 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=36.469 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18696.553 grad(E)=0.429 E(BOND)=605.294 E(ANGL)=208.615 | | E(DIHE)=2227.830 E(IMPR)=58.920 E(VDW )=1836.868 E(ELEC)=-23671.389 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=36.469 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 2.003 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.132 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.242 E(NOE)= 2.924 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.282 E(NOE)= 3.981 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.852 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.222 E(NOE)= 2.463 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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= 2.771 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 2.003 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.822 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.082 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.132 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.242 E(NOE)= 2.924 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 190 ========== set-i-atoms 30 THR HG21 30 THR HG22 30 THR HG23 set-j-atoms 70 THR HB R= 5.128 NOE= 0.00 (- 0.00/+ 5.01) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 443 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB2 R= 3.626 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.176 E(NOE)= 1.552 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.166 E(NOE)= 1.380 ========== spectrum 1 restraint 476 ========== set-i-atoms 76 SER HN set-j-atoms 76 SER HB1 R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.811 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.131 E(NOE)= 0.860 ========== spectrum 1 restraint 573 ========== set-i-atoms 10 ILE HB set-j-atoms 11 LYS HN R= 4.090 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.140 E(NOE)= 0.981 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.519 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.159 E(NOE)= 1.263 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.282 E(NOE)= 3.981 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.838 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.908 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.852 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.222 E(NOE)= 2.463 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.565 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 1090 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HG1 75 ARG HG2 R= 3.782 NOE= 0.00 (- 0.00/+ 3.68) Delta= -0.102 E(NOE)= 0.524 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 20 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 20 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.253276E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.336 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.336021 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.276 1.329 -0.053 0.701 250.000 ( 9 C | 10 N ) 1.275 1.329 -0.054 0.724 250.000 ( 10 C | 11 N ) 1.278 1.329 -0.051 0.649 250.000 ( 34 N | 34 CA ) 1.408 1.458 -0.050 0.631 250.000 ( 46 N | 46 CA ) 1.408 1.458 -0.050 0.632 250.000 ( 75 N | 75 CA ) 1.407 1.458 -0.051 0.653 250.000 ( 81 N | 81 CA ) 1.387 1.458 -0.071 1.277 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191421E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 101.533 108.051 -6.518 0.647 50.000 ( 7 N | 7 CA | 7 C ) 105.850 111.140 -5.290 2.131 250.000 ( 19 CA | 19 CB | 19 HB1 ) 114.518 109.283 5.234 0.417 50.000 ( 34 HN | 34 N | 34 CA ) 112.874 119.237 -6.363 0.617 50.000 ( 34 CB | 34 CG | 34 HG ) 102.939 109.249 -6.309 0.606 50.000 ( 34 HG | 34 CG | 34 CD1 ) 114.181 108.128 6.053 0.558 50.000 ( 33 C | 34 N | 34 HN ) 124.454 119.249 5.205 0.413 50.000 ( 46 HN | 46 N | 46 CA ) 114.018 119.237 -5.219 0.415 50.000 ( 45 C | 46 N | 46 HN ) 124.369 119.249 5.120 0.399 50.000 ( 63 HN | 63 N | 63 CA ) 112.737 119.237 -6.499 0.643 50.000 ( 62 C | 63 N | 63 HN ) 124.877 119.249 5.628 0.482 50.000 ( 69 CA | 69 CB | 69 HB2 ) 103.683 109.283 -5.601 0.478 50.000 ( 70 HN | 70 N | 70 CA ) 113.317 119.237 -5.919 0.534 50.000 ( 69 C | 70 N | 70 HN ) 124.963 119.249 5.715 0.497 50.000 ( 75 HN | 75 N | 75 CA ) 112.796 119.237 -6.441 0.632 50.000 ( 74 C | 75 N | 75 HN ) 125.087 119.249 5.838 0.519 50.000 ( 81 HN | 81 N | 81 CA ) 109.704 119.237 -9.532 1.384 50.000 ( 80 C | 81 N | 81 HN ) 125.769 119.249 6.520 0.647 50.000 ( 91 CA | 91 CB | 91 HB ) 101.985 108.278 -6.293 0.603 50.000 ( 99 HN | 99 N | 99 CA ) 113.760 119.237 -5.476 0.457 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.090 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09036 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 172.068 180.000 7.932 1.917 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 169.921 180.000 10.079 3.095 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.985 180.000 5.015 0.766 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.314 180.000 5.686 0.985 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.199 180.000 9.801 2.926 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.510 180.000 5.490 0.918 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.831 180.000 5.169 0.814 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -171.644 180.000 -8.356 2.127 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -173.500 180.000 -6.500 1.287 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.041 180.000 -6.959 1.475 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -170.820 180.000 -9.180 2.567 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 173.571 180.000 6.429 1.259 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 174.774 180.000 5.226 0.832 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.844 180.000 -7.156 1.560 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.933 180.000 -5.067 0.782 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.394 180.000 -5.606 0.957 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 171.292 180.000 8.708 2.310 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -170.861 180.000 -9.139 2.544 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.943 180.000 6.057 1.118 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.426 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.42585 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5027 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5027 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 153584 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3527.040 grad(E)=2.646 E(BOND)=52.115 E(ANGL)=164.595 | | E(DIHE)=445.566 E(IMPR)=58.920 E(VDW )=-365.847 E(ELEC)=-3919.698 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=36.469 | | 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 | ------------------------------------------------------------------------------- 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 5027 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_14.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= 5027 current= 0 HEAP: maximum use= 2356649 current use= 822672 X-PLOR: total CPU time= 922.1200 s X-PLOR: entry time at 16:44:11 3-Feb-04 X-PLOR: exit time at 16:59:34 3-Feb-04