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 23:46:32 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 626.33 COOR>REMARK E-NOE_restraints: 28.5216 COOR>REMARK E-CDIH_restraints: 1.73118 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.239864E-02 COOR>REMARK RMS-CDIH_restraints: 0.482613 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 4 13 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 22:54:13 created by user: COOR>ATOM 1 HA GLU 1 1.375 -0.196 -2.047 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.730 1.360 -1.491 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.662000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.077000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.231000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.852000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.804000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.800000 X-PLOR>evaluate ($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= 1589(MAXA= 36000) NBOND= 1600(MAXB= 36000) NTHETA= 2926(MAXT= 36000) NGRP= 104(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= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(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= 1634(MAXA= 36000) NBOND= 1630(MAXB= 36000) NTHETA= 2941(MAXT= 36000) NGRP= 119(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= 2282(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 335(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= 1634(MAXA= 36000) NBOND= 1630(MAXB= 36000) NTHETA= 2941(MAXT= 36000) NGRP= 119(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= 2282(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 335(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= 1634(MAXA= 36000) NBOND= 1630(MAXB= 36000) NTHETA= 2941(MAXT= 36000) NGRP= 119(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= 2282(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 335(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= 1733(MAXA= 36000) NBOND= 1696(MAXB= 36000) NTHETA= 2974(MAXT= 36000) NGRP= 152(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= 2381(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 3190(MAXT= 36000) NGRP= 368(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= 1910(MAXA= 36000) NBOND= 1814(MAXB= 36000) NTHETA= 3033(MAXT= 36000) NGRP= 211(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= 2558(MAXA= 36000) NBOND= 2246(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1943(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 222(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2591(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1943(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 222(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2591(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2057(MAXA= 36000) NBOND= 1912(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 260(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= 2705(MAXA= 36000) NBOND= 2344(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 476(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= 2258(MAXA= 36000) NBOND= 2046(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 327(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= 2906(MAXA= 36000) NBOND= 2478(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 543(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= 2276(MAXA= 36000) NBOND= 2058(MAXB= 36000) NTHETA= 3155(MAXT= 36000) NGRP= 333(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= 2924(MAXA= 36000) NBOND= 2490(MAXB= 36000) NTHETA= 3371(MAXT= 36000) NGRP= 549(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= 2276(MAXA= 36000) NBOND= 2058(MAXB= 36000) NTHETA= 3155(MAXT= 36000) NGRP= 333(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= 2924(MAXA= 36000) NBOND= 2490(MAXB= 36000) NTHETA= 3371(MAXT= 36000) NGRP= 549(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= 2366(MAXA= 36000) NBOND= 2118(MAXB= 36000) NTHETA= 3185(MAXT= 36000) NGRP= 363(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= 3014(MAXA= 36000) NBOND= 2550(MAXB= 36000) NTHETA= 3401(MAXT= 36000) NGRP= 579(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2546(MAXA= 36000) NBOND= 2238(MAXB= 36000) NTHETA= 3245(MAXT= 36000) NGRP= 423(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= 3194(MAXA= 36000) NBOND= 2670(MAXB= 36000) NTHETA= 3461(MAXT= 36000) NGRP= 639(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= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(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= 3434(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 719(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= 2864(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3512(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3512(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3071(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 598(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= 3719(MAXA= 36000) NBOND= 3020(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 814(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= 3131(MAXA= 36000) NBOND= 2628(MAXB= 36000) NTHETA= 3440(MAXT= 36000) NGRP= 618(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= 3779(MAXA= 36000) NBOND= 3060(MAXB= 36000) NTHETA= 3656(MAXT= 36000) NGRP= 834(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= 3368(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 697(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= 4016(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 913(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= 3368(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 697(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= 4016(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 913(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= 3545(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 756(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= 4193(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 972(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= 3644(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 789(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= 4292(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 1005(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= 3863(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 862(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= 4511(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 1078(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= 3863(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 862(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= 4511(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 1078(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= 4010(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 3733(MAXT= 36000) NGRP= 911(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= 4658(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 3949(MAXT= 36000) NGRP= 1127(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= 4229(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 984(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= 4877(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1200(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(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= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4301(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 1008(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= 4949(MAXA= 36000) NBOND= 3840(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1224(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= 4301(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 1008(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= 4949(MAXA= 36000) NBOND= 3840(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1224(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= 4337(MAXA= 36000) NBOND= 3432(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 1020(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= 4985(MAXA= 36000) NBOND= 3864(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 1236(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= 4496(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 1073(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= 5144(MAXA= 36000) NBOND= 3970(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1289(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= 4583(MAXA= 36000) NBOND= 3596(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 1102(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= 5231(MAXA= 36000) NBOND= 4028(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1318(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= 4583(MAXA= 36000) NBOND= 3596(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 1102(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= 5231(MAXA= 36000) NBOND= 4028(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1318(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= 4655(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 1126(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= 5303(MAXA= 36000) NBOND= 4076(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1342(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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5504(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1409(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= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 3 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN: 2 atoms have been selected out of 4856 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 4856 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4856 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 4856 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4856 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4856 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4856 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3270 atoms have been selected out of 4856 SELRPN: 3270 atoms have been selected out of 4856 SELRPN: 3270 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4856 SELRPN: 1586 atoms have been selected out of 4856 SELRPN: 1586 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9810 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12265 exclusions, 4145 interactions(1-4) and 8120 GB exclusions NBONDS: found 463460 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9287.990 grad(E)=14.384 E(BOND)=164.169 E(ANGL)=115.947 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=903.614 E(ELEC)=-11260.835 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9375.899 grad(E)=13.093 E(BOND)=168.979 E(ANGL)=123.065 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=895.534 E(ELEC)=-11352.591 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9495.651 grad(E)=12.611 E(BOND)=248.545 E(ANGL)=238.581 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=871.195 E(ELEC)=-11643.088 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9645.839 grad(E)=11.637 E(BOND)=360.001 E(ANGL)=169.261 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=851.204 E(ELEC)=-11815.421 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9713.502 grad(E)=11.916 E(BOND)=575.102 E(ANGL)=124.769 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=828.497 E(ELEC)=-12030.986 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9923.936 grad(E)=11.574 E(BOND)=612.649 E(ANGL)=126.947 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=829.145 E(ELEC)=-12281.793 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10057.054 grad(E)=13.097 E(BOND)=886.675 E(ANGL)=146.479 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=843.435 E(ELEC)=-12722.758 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10391.053 grad(E)=15.375 E(BOND)=747.218 E(ANGL)=200.576 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=881.997 E(ELEC)=-13009.959 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10391.450 grad(E)=15.121 E(BOND)=747.716 E(ANGL)=192.532 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=879.839 E(ELEC)=-13000.653 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10744.537 grad(E)=13.562 E(BOND)=718.310 E(ANGL)=190.525 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=917.683 E(ELEC)=-13360.170 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10745.706 grad(E)=13.307 E(BOND)=713.555 E(ANGL)=178.913 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=914.267 E(ELEC)=-13341.556 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10882.598 grad(E)=12.217 E(BOND)=498.106 E(ANGL)=159.696 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=904.918 E(ELEC)=-13234.432 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10889.087 grad(E)=11.630 E(BOND)=525.285 E(ANGL)=143.675 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=906.174 E(ELEC)=-13253.337 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10951.456 grad(E)=11.208 E(BOND)=446.160 E(ANGL)=127.745 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=904.368 E(ELEC)=-13218.845 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10967.966 grad(E)=11.544 E(BOND)=398.072 E(ANGL)=131.348 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=903.260 E(ELEC)=-13189.762 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11023.028 grad(E)=11.853 E(BOND)=338.679 E(ANGL)=206.838 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=893.461 E(ELEC)=-13251.122 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11025.827 grad(E)=11.507 E(BOND)=347.018 E(ANGL)=183.139 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=894.967 E(ELEC)=-13240.067 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11113.853 grad(E)=11.370 E(BOND)=308.756 E(ANGL)=179.573 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=892.688 E(ELEC)=-13283.985 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11200.681 grad(E)=12.354 E(BOND)=316.239 E(ANGL)=183.626 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=898.236 E(ELEC)=-13387.898 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463570 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11390.202 grad(E)=12.783 E(BOND)=449.104 E(ANGL)=160.890 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=888.645 E(ELEC)=-13677.957 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11391.452 grad(E)=13.018 E(BOND)=468.001 E(ANGL)=166.170 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=889.086 E(ELEC)=-13703.824 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11487.815 grad(E)=12.381 E(BOND)=737.017 E(ANGL)=160.898 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=867.745 E(ELEC)=-14042.591 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11519.666 grad(E)=11.314 E(BOND)=617.677 E(ANGL)=130.760 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=872.685 E(ELEC)=-13929.903 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11560.673 grad(E)=11.100 E(BOND)=564.343 E(ANGL)=130.227 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=868.776 E(ELEC)=-13913.134 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11583.694 grad(E)=11.386 E(BOND)=515.408 E(ANGL)=136.725 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=863.395 E(ELEC)=-13888.339 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11629.194 grad(E)=12.162 E(BOND)=452.888 E(ANGL)=175.190 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=874.877 E(ELEC)=-13921.265 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11634.056 grad(E)=11.609 E(BOND)=464.068 E(ANGL)=154.498 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=871.765 E(ELEC)=-13913.502 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11704.938 grad(E)=11.578 E(BOND)=431.298 E(ANGL)=164.639 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=893.772 E(ELEC)=-13983.762 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11718.311 grad(E)=12.035 E(BOND)=430.135 E(ANGL)=183.167 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=913.319 E(ELEC)=-14034.048 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11770.378 grad(E)=11.876 E(BOND)=405.388 E(ANGL)=152.860 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=929.451 E(ELEC)=-14047.191 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11778.430 grad(E)=11.280 E(BOND)=408.737 E(ANGL)=142.702 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=924.675 E(ELEC)=-14043.660 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11819.762 grad(E)=11.101 E(BOND)=416.977 E(ANGL)=137.607 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=930.027 E(ELEC)=-14093.489 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11880.860 grad(E)=11.814 E(BOND)=504.816 E(ANGL)=154.281 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=957.251 E(ELEC)=-14286.323 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464081 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11889.560 grad(E)=13.087 E(BOND)=696.540 E(ANGL)=195.712 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=1012.947 E(ELEC)=-14583.875 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11939.091 grad(E)=11.510 E(BOND)=583.954 E(ANGL)=149.199 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=982.640 E(ELEC)=-14443.999 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12000.749 grad(E)=11.290 E(BOND)=506.670 E(ANGL)=135.743 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=997.137 E(ELEC)=-14429.415 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-12006.639 grad(E)=11.658 E(BOND)=483.000 E(ANGL)=140.880 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=1003.637 E(ELEC)=-14423.271 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12079.604 grad(E)=11.271 E(BOND)=443.522 E(ANGL)=145.079 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=1031.083 E(ELEC)=-14488.404 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12079.620 grad(E)=11.286 E(BOND)=443.421 E(ANGL)=145.687 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=1031.539 E(ELEC)=-14489.381 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12131.616 grad(E)=11.098 E(BOND)=397.012 E(ANGL)=149.449 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=1022.029 E(ELEC)=-14489.221 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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 | ------------------------------------------------------------------------------- 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 4856 X-PLOR> vector do (refx=x) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1869 atoms have been selected out of 4856 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4856 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4856 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4856 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4856 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4856 SELRPN: 0 atoms have been selected out of 4856 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14568 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12265 exclusions, 4145 interactions(1-4) and 8120 GB exclusions NBONDS: found 464130 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 =-12131.616 grad(E)=11.098 E(BOND)=397.012 E(ANGL)=149.449 | | E(DIHE)=742.814 E(IMPR)=16.049 E(VDW )=1022.029 E(ELEC)=-14489.221 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=28.522 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12142.559 grad(E)=10.789 E(BOND)=389.025 E(ANGL)=148.578 | | E(DIHE)=742.766 E(IMPR)=16.040 E(VDW )=1020.733 E(ELEC)=-14489.858 | | E(HARM)=0.001 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=28.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12194.020 grad(E)=8.260 E(BOND)=329.897 E(ANGL)=141.668 | | E(DIHE)=742.331 E(IMPR)=49.074 E(VDW )=1009.240 E(ELEC)=-14495.592 | | E(HARM)=0.053 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=27.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-11624.222 grad(E)=24.787 E(BOND)=991.549 E(ANGL)=164.027 | | E(DIHE)=737.893 E(IMPR)=97.431 E(VDW )=908.999 E(ELEC)=-14553.194 | | E(HARM)=5.262 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=22.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-12295.603 grad(E)=5.376 E(BOND)=284.456 E(ANGL)=131.349 | | E(DIHE)=741.152 E(IMPR)=50.722 E(VDW )=979.822 E(ELEC)=-14511.000 | | E(HARM)=0.614 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=26.176 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12372.561 grad(E)=4.073 E(BOND)=276.512 E(ANGL)=127.988 | | E(DIHE)=740.523 E(IMPR)=41.744 E(VDW )=950.353 E(ELEC)=-14535.713 | | E(HARM)=0.974 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=24.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12395.827 grad(E)=6.134 E(BOND)=327.774 E(ANGL)=130.995 | | E(DIHE)=739.268 E(IMPR)=71.227 E(VDW )=896.535 E(ELEC)=-14585.728 | | E(HARM)=2.641 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=20.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12550.954 grad(E)=4.919 E(BOND)=366.201 E(ANGL)=129.672 | | E(DIHE)=737.268 E(IMPR)=58.933 E(VDW )=818.169 E(ELEC)=-14686.826 | | E(HARM)=8.178 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=13.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12553.785 grad(E)=5.668 E(BOND)=384.993 E(ANGL)=134.123 | | E(DIHE)=736.963 E(IMPR)=58.401 E(VDW )=807.673 E(ELEC)=-14702.708 | | E(HARM)=9.461 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=12.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12663.129 grad(E)=5.768 E(BOND)=394.321 E(ANGL)=164.577 | | E(DIHE)=734.172 E(IMPR)=51.683 E(VDW )=741.368 E(ELEC)=-14784.821 | | E(HARM)=21.344 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=8.445 | | 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= -0.0001 ----------------------- | Etotal =-12668.197 grad(E)=4.640 E(BOND)=375.063 E(ANGL)=156.100 | | E(DIHE)=734.655 E(IMPR)=52.024 E(VDW )=751.374 E(ELEC)=-14770.726 | | E(HARM)=18.840 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12752.669 grad(E)=4.250 E(BOND)=332.922 E(ANGL)=162.498 | | E(DIHE)=732.319 E(IMPR)=50.559 E(VDW )=725.793 E(ELEC)=-14794.067 | | E(HARM)=26.549 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12755.555 grad(E)=4.960 E(BOND)=335.224 E(ANGL)=166.365 | | E(DIHE)=731.816 E(IMPR)=50.602 E(VDW )=720.732 E(ELEC)=-14799.192 | | E(HARM)=28.584 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-12832.185 grad(E)=4.781 E(BOND)=295.632 E(ANGL)=177.667 | | E(DIHE)=730.199 E(IMPR)=51.429 E(VDW )=696.356 E(ELEC)=-14833.921 | | E(HARM)=41.608 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-12833.290 grad(E)=4.409 E(BOND)=292.845 E(ANGL)=175.174 | | E(DIHE)=730.366 E(IMPR)=51.128 E(VDW )=698.673 E(ELEC)=-14830.262 | | E(HARM)=40.016 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=6.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12890.859 grad(E)=5.104 E(BOND)=298.401 E(ANGL)=168.062 | | E(DIHE)=728.340 E(IMPR)=55.483 E(VDW )=673.016 E(ELEC)=-14871.418 | | E(HARM)=49.544 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12893.995 grad(E)=4.078 E(BOND)=285.800 E(ANGL)=167.774 | | E(DIHE)=728.713 E(IMPR)=54.559 E(VDW )=677.556 E(ELEC)=-14863.836 | | E(HARM)=47.612 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=6.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12962.284 grad(E)=2.867 E(BOND)=281.188 E(ANGL)=164.902 | | E(DIHE)=727.158 E(IMPR)=58.431 E(VDW )=657.774 E(ELEC)=-14918.185 | | E(HARM)=58.978 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12969.729 grad(E)=3.731 E(BOND)=295.568 E(ANGL)=168.245 | | E(DIHE)=726.444 E(IMPR)=60.573 E(VDW )=649.540 E(ELEC)=-14942.869 | | E(HARM)=64.951 E(CDIH)=1.790 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13039.708 grad(E)=3.659 E(BOND)=303.786 E(ANGL)=165.637 | | E(DIHE)=724.601 E(IMPR)=66.035 E(VDW )=636.011 E(ELEC)=-15025.478 | | E(HARM)=81.644 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=6.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13040.548 grad(E)=4.081 E(BOND)=310.234 E(ANGL)=166.911 | | E(DIHE)=724.378 E(IMPR)=66.773 E(VDW )=634.573 E(ELEC)=-15035.544 | | E(HARM)=83.934 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13095.238 grad(E)=4.208 E(BOND)=328.154 E(ANGL)=181.281 | | E(DIHE)=721.214 E(IMPR)=69.765 E(VDW )=622.761 E(ELEC)=-15138.120 | | E(HARM)=110.738 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13098.325 grad(E)=3.326 E(BOND)=314.953 E(ANGL)=176.362 | | E(DIHE)=721.798 E(IMPR)=69.052 E(VDW )=624.559 E(ELEC)=-15118.957 | | E(HARM)=105.244 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13143.182 grad(E)=2.804 E(BOND)=312.521 E(ANGL)=172.772 | | E(DIHE)=719.936 E(IMPR)=70.924 E(VDW )=620.743 E(ELEC)=-15168.005 | | E(HARM)=119.400 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13144.579 grad(E)=3.326 E(BOND)=318.232 E(ANGL)=173.198 | | E(DIHE)=719.547 E(IMPR)=71.382 E(VDW )=620.122 E(ELEC)=-15178.275 | | E(HARM)=122.606 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=7.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13194.622 grad(E)=3.085 E(BOND)=337.674 E(ANGL)=162.106 | | E(DIHE)=718.761 E(IMPR)=69.422 E(VDW )=616.888 E(ELEC)=-15244.519 | | E(HARM)=135.585 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13194.939 grad(E)=3.344 E(BOND)=342.137 E(ANGL)=162.014 | | E(DIHE)=718.698 E(IMPR)=69.335 E(VDW )=616.689 E(ELEC)=-15250.214 | | E(HARM)=136.810 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=7.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13249.084 grad(E)=3.422 E(BOND)=340.737 E(ANGL)=172.959 | | E(DIHE)=717.087 E(IMPR)=68.199 E(VDW )=611.110 E(ELEC)=-15328.700 | | E(HARM)=160.059 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=7.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13249.290 grad(E)=3.627 E(BOND)=342.883 E(ANGL)=174.425 | | E(DIHE)=716.984 E(IMPR)=68.188 E(VDW )=610.837 E(ELEC)=-15333.851 | | E(HARM)=161.721 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=7.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13288.244 grad(E)=3.518 E(BOND)=310.924 E(ANGL)=182.101 | | E(DIHE)=714.487 E(IMPR)=67.320 E(VDW )=608.761 E(ELEC)=-15377.298 | | E(HARM)=195.215 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=8.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13291.316 grad(E)=2.782 E(BOND)=309.614 E(ANGL)=178.297 | | E(DIHE)=715.005 E(IMPR)=67.401 E(VDW )=608.902 E(ELEC)=-15368.097 | | E(HARM)=187.620 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=8.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13322.826 grad(E)=2.421 E(BOND)=291.979 E(ANGL)=175.295 | | E(DIHE)=714.541 E(IMPR)=66.115 E(VDW )=611.581 E(ELEC)=-15391.251 | | E(HARM)=199.670 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=7.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13324.142 grad(E)=2.948 E(BOND)=292.979 E(ANGL)=175.302 | | E(DIHE)=714.427 E(IMPR)=65.837 E(VDW )=612.337 E(ELEC)=-15397.030 | | E(HARM)=202.830 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13360.900 grad(E)=2.681 E(BOND)=293.722 E(ANGL)=179.416 | | E(DIHE)=713.220 E(IMPR)=64.800 E(VDW )=616.565 E(ELEC)=-15457.017 | | E(HARM)=219.605 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13361.413 grad(E)=3.014 E(BOND)=297.075 E(ANGL)=180.745 | | E(DIHE)=713.062 E(IMPR)=64.697 E(VDW )=617.211 E(ELEC)=-15465.000 | | E(HARM)=221.973 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=7.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13405.454 grad(E)=2.598 E(BOND)=307.164 E(ANGL)=181.563 | | E(DIHE)=711.339 E(IMPR)=62.235 E(VDW )=619.458 E(ELEC)=-15539.691 | | E(HARM)=243.657 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13406.992 grad(E)=3.115 E(BOND)=315.211 E(ANGL)=183.510 | | E(DIHE)=710.964 E(IMPR)=61.784 E(VDW )=620.198 E(ELEC)=-15556.532 | | E(HARM)=248.933 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=7.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13445.571 grad(E)=3.347 E(BOND)=342.473 E(ANGL)=186.125 | | E(DIHE)=709.041 E(IMPR)=60.652 E(VDW )=626.028 E(ELEC)=-15655.112 | | E(HARM)=275.886 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=8.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13446.475 grad(E)=2.874 E(BOND)=334.387 E(ANGL)=184.817 | | E(DIHE)=709.291 E(IMPR)=60.741 E(VDW )=625.124 E(ELEC)=-15642.125 | | E(HARM)=272.092 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13479.383 grad(E)=2.674 E(BOND)=348.173 E(ANGL)=188.129 | | E(DIHE)=707.680 E(IMPR)=59.386 E(VDW )=632.594 E(ELEC)=-15715.202 | | E(HARM)=290.385 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=8.485 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14568 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13769.767 grad(E)=2.734 E(BOND)=348.173 E(ANGL)=188.129 | | E(DIHE)=707.680 E(IMPR)=59.386 E(VDW )=632.594 E(ELEC)=-15715.202 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=8.485 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13778.291 grad(E)=2.015 E(BOND)=338.450 E(ANGL)=186.035 | | E(DIHE)=707.617 E(IMPR)=59.554 E(VDW )=632.709 E(ELEC)=-15712.073 | | E(HARM)=0.006 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=8.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13786.677 grad(E)=2.007 E(BOND)=325.750 E(ANGL)=182.334 | | E(DIHE)=707.465 E(IMPR)=59.964 E(VDW )=633.010 E(ELEC)=-15704.634 | | E(HARM)=0.072 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=8.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13800.448 grad(E)=1.463 E(BOND)=311.124 E(ANGL)=179.163 | | E(DIHE)=707.134 E(IMPR)=60.454 E(VDW )=634.486 E(ELEC)=-15702.241 | | E(HARM)=0.167 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=8.380 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13805.345 grad(E)=2.129 E(BOND)=303.323 E(ANGL)=177.437 | | E(DIHE)=706.793 E(IMPR)=61.000 E(VDW )=636.097 E(ELEC)=-15699.750 | | E(HARM)=0.364 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13826.587 grad(E)=1.965 E(BOND)=289.712 E(ANGL)=176.771 | | E(DIHE)=706.031 E(IMPR)=62.853 E(VDW )=638.483 E(ELEC)=-15711.161 | | E(HARM)=1.093 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13826.990 grad(E)=2.252 E(BOND)=289.570 E(ANGL)=177.447 | | E(DIHE)=705.914 E(IMPR)=63.161 E(VDW )=638.894 E(ELEC)=-15712.973 | | E(HARM)=1.259 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13850.098 grad(E)=2.334 E(BOND)=290.575 E(ANGL)=175.830 | | E(DIHE)=704.403 E(IMPR)=65.453 E(VDW )=637.794 E(ELEC)=-15737.520 | | E(HARM)=3.012 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=8.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13850.213 grad(E)=2.504 E(BOND)=291.723 E(ANGL)=176.160 | | E(DIHE)=704.291 E(IMPR)=65.640 E(VDW )=637.736 E(ELEC)=-15739.380 | | E(HARM)=3.186 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=8.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13877.127 grad(E)=2.003 E(BOND)=307.150 E(ANGL)=183.493 | | E(DIHE)=702.427 E(IMPR)=68.004 E(VDW )=639.113 E(ELEC)=-15794.349 | | E(HARM)=6.260 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=8.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13877.809 grad(E)=2.331 E(BOND)=313.131 E(ANGL)=185.780 | | E(DIHE)=702.083 E(IMPR)=68.483 E(VDW )=639.458 E(ELEC)=-15804.619 | | E(HARM)=6.979 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13905.526 grad(E)=2.385 E(BOND)=331.392 E(ANGL)=192.393 | | E(DIHE)=700.570 E(IMPR)=70.567 E(VDW )=647.837 E(ELEC)=-15870.043 | | E(HARM)=11.648 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=8.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13906.255 grad(E)=2.803 E(BOND)=338.222 E(ANGL)=194.521 | | E(DIHE)=700.283 E(IMPR)=70.998 E(VDW )=649.523 E(ELEC)=-15882.558 | | E(HARM)=12.715 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=8.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13935.983 grad(E)=2.345 E(BOND)=346.427 E(ANGL)=193.519 | | E(DIHE)=698.178 E(IMPR)=72.227 E(VDW )=661.272 E(ELEC)=-15937.745 | | E(HARM)=20.549 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13936.049 grad(E)=2.457 E(BOND)=347.854 E(ANGL)=193.738 | | E(DIHE)=698.075 E(IMPR)=72.297 E(VDW )=661.879 E(ELEC)=-15940.481 | | E(HARM)=20.998 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=8.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13966.545 grad(E)=2.152 E(BOND)=344.552 E(ANGL)=194.204 | | E(DIHE)=696.603 E(IMPR)=72.905 E(VDW )=670.103 E(ELEC)=-15983.192 | | E(HARM)=28.915 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=8.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-13970.250 grad(E)=2.979 E(BOND)=350.857 E(ANGL)=196.730 | | E(DIHE)=695.889 E(IMPR)=73.269 E(VDW )=674.364 E(ELEC)=-16004.257 | | E(HARM)=33.412 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=8.227 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14006.717 grad(E)=2.559 E(BOND)=342.675 E(ANGL)=208.694 | | E(DIHE)=694.427 E(IMPR)=73.030 E(VDW )=685.640 E(ELEC)=-16070.305 | | E(HARM)=49.066 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14006.853 grad(E)=2.717 E(BOND)=343.664 E(ANGL)=209.978 | | E(DIHE)=694.332 E(IMPR)=73.029 E(VDW )=686.419 E(ELEC)=-16074.627 | | E(HARM)=50.214 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=8.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14037.345 grad(E)=2.510 E(BOND)=322.373 E(ANGL)=208.520 | | E(DIHE)=692.671 E(IMPR)=71.459 E(VDW )=694.960 E(ELEC)=-16103.896 | | E(HARM)=66.450 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=8.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14037.347 grad(E)=2.528 E(BOND)=322.377 E(ANGL)=208.552 | | E(DIHE)=692.659 E(IMPR)=71.449 E(VDW )=695.029 E(ELEC)=-16104.119 | | E(HARM)=66.584 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=8.317 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14069.525 grad(E)=2.297 E(BOND)=313.039 E(ANGL)=205.663 | | E(DIHE)=691.271 E(IMPR)=69.645 E(VDW )=704.906 E(ELEC)=-16146.027 | | E(HARM)=81.883 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=8.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-14071.098 grad(E)=2.846 E(BOND)=315.611 E(ANGL)=206.294 | | E(DIHE)=690.893 E(IMPR)=69.201 E(VDW )=707.790 E(ELEC)=-16157.752 | | E(HARM)=86.520 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=8.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14104.422 grad(E)=2.825 E(BOND)=314.625 E(ANGL)=200.803 | | E(DIHE)=690.064 E(IMPR)=67.419 E(VDW )=723.243 E(ELEC)=-16220.728 | | E(HARM)=108.665 E(CDIH)=1.846 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14104.427 grad(E)=2.792 E(BOND)=314.348 E(ANGL)=200.793 | | E(DIHE)=690.074 E(IMPR)=67.436 E(VDW )=723.051 E(ELEC)=-16219.974 | | E(HARM)=108.381 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=9.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14139.239 grad(E)=2.323 E(BOND)=315.059 E(ANGL)=194.238 | | E(DIHE)=688.741 E(IMPR)=66.005 E(VDW )=735.248 E(ELEC)=-16281.844 | | E(HARM)=131.421 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=10.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-14139.475 grad(E)=2.520 E(BOND)=317.054 E(ANGL)=194.343 | | E(DIHE)=688.626 E(IMPR)=65.910 E(VDW )=736.402 E(ELEC)=-16287.416 | | E(HARM)=133.640 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14160.706 grad(E)=2.822 E(BOND)=345.741 E(ANGL)=202.182 | | E(DIHE)=686.782 E(IMPR)=66.257 E(VDW )=743.801 E(ELEC)=-16372.865 | | E(HARM)=155.593 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=10.524 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-14162.238 grad(E)=2.181 E(BOND)=335.484 E(ANGL)=199.422 | | E(DIHE)=687.159 E(IMPR)=66.139 E(VDW )=742.189 E(ELEC)=-16355.233 | | E(HARM)=150.869 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=10.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14182.286 grad(E)=1.758 E(BOND)=346.173 E(ANGL)=196.927 | | E(DIHE)=686.543 E(IMPR)=66.564 E(VDW )=745.259 E(ELEC)=-16399.145 | | E(HARM)=163.399 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=10.610 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14182.988 grad(E)=2.089 E(BOND)=351.427 E(ANGL)=196.993 | | E(DIHE)=686.407 E(IMPR)=66.687 E(VDW )=746.011 E(ELEC)=-16409.053 | | E(HARM)=166.340 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=10.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14206.752 grad(E)=2.063 E(BOND)=345.860 E(ANGL)=190.927 | | E(DIHE)=684.917 E(IMPR)=67.754 E(VDW )=750.207 E(ELEC)=-16439.844 | | E(HARM)=180.598 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=11.052 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14208.394 grad(E)=2.662 E(BOND)=348.431 E(ANGL)=190.217 | | E(DIHE)=684.418 E(IMPR)=68.184 E(VDW )=751.772 E(ELEC)=-16450.394 | | E(HARM)=185.722 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=11.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14235.478 grad(E)=2.075 E(BOND)=336.618 E(ANGL)=195.970 | | E(DIHE)=682.235 E(IMPR)=69.987 E(VDW )=759.987 E(ELEC)=-16501.471 | | E(HARM)=206.612 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=12.013 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14235.592 grad(E)=2.202 E(BOND)=336.985 E(ANGL)=196.786 | | E(DIHE)=682.086 E(IMPR)=70.132 E(VDW )=760.602 E(ELEC)=-16505.043 | | E(HARM)=208.145 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=12.084 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14254.354 grad(E)=1.986 E(BOND)=322.583 E(ANGL)=199.398 | | E(DIHE)=680.839 E(IMPR)=71.372 E(VDW )=766.605 E(ELEC)=-16532.526 | | E(HARM)=223.364 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=12.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14254.388 grad(E)=2.066 E(BOND)=322.551 E(ANGL)=199.646 | | E(DIHE)=680.785 E(IMPR)=71.433 E(VDW )=766.888 E(ELEC)=-16533.754 | | E(HARM)=224.067 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=12.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14273.602 grad(E)=1.860 E(BOND)=316.622 E(ANGL)=201.246 | | E(DIHE)=679.011 E(IMPR)=72.916 E(VDW )=768.356 E(ELEC)=-16562.842 | | E(HARM)=237.909 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=12.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14274.109 grad(E)=2.156 E(BOND)=317.718 E(ANGL)=202.104 | | E(DIHE)=678.683 E(IMPR)=73.221 E(VDW )=768.696 E(ELEC)=-16568.364 | | E(HARM)=240.632 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=12.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14291.960 grad(E)=2.281 E(BOND)=332.499 E(ANGL)=211.753 | | E(DIHE)=676.690 E(IMPR)=74.961 E(VDW )=767.922 E(ELEC)=-16626.721 | | E(HARM)=257.582 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=11.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4856 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4856 atoms have been selected out of 4856 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1869 atoms have been selected out of 4856 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56692 -1.66376 -20.68358 velocity [A/ps] : 0.00316 -0.00917 -0.01066 ang. mom. [amu A/ps] : 915.00306 -16717.10013 143070.92036 kin. ener. [Kcal/mol] : 0.06027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56692 -1.66376 -20.68358 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)=-13120.888 E(kin)=1428.654 temperature=98.700 | | Etotal =-14549.542 grad(E)=2.346 E(BOND)=332.499 E(ANGL)=211.753 | | E(DIHE)=676.690 E(IMPR)=74.961 E(VDW )=767.922 E(ELEC)=-16626.721 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=11.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11800.032 E(kin)=1287.890 temperature=88.975 | | Etotal =-13087.922 grad(E)=16.230 E(BOND)=795.336 E(ANGL)=527.351 | | E(DIHE)=668.471 E(IMPR)=86.713 E(VDW )=761.815 E(ELEC)=-16425.015 | | E(HARM)=481.776 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=12.632 | | 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)=-12285.931 E(kin)=1235.149 temperature=85.332 | | Etotal =-13521.080 grad(E)=13.503 E(BOND)=618.534 E(ANGL)=435.824 | | E(DIHE)=672.166 E(IMPR)=81.162 E(VDW )=811.061 E(ELEC)=-16512.859 | | E(HARM)=357.331 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=13.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=420.407 E(kin)=150.947 temperature=10.428 | | Etotal =339.555 grad(E)=2.366 E(BOND)=81.519 E(ANGL)=70.820 | | E(DIHE)=2.631 E(IMPR)=4.901 E(VDW )=34.984 E(ELEC)=91.437 | | E(HARM)=161.992 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11952.872 E(kin)=1460.817 temperature=100.922 | | Etotal =-13413.690 grad(E)=15.593 E(BOND)=637.733 E(ANGL)=538.203 | | E(DIHE)=669.577 E(IMPR)=88.206 E(VDW )=811.474 E(ELEC)=-16619.587 | | E(HARM)=444.487 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=13.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11849.174 E(kin)=1479.006 temperature=102.179 | | Etotal =-13328.180 grad(E)=14.723 E(BOND)=662.506 E(ANGL)=497.497 | | E(DIHE)=668.113 E(IMPR)=91.177 E(VDW )=799.723 E(ELEC)=-16559.240 | | E(HARM)=495.714 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=13.481 | | 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)=54.592 E(kin)=100.963 temperature=6.975 | | Etotal =114.870 grad(E)=1.555 E(BOND)=74.344 E(ANGL)=51.954 | | E(DIHE)=2.320 E(IMPR)=4.663 E(VDW )=11.561 E(ELEC)=73.554 | | E(HARM)=28.554 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=0.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12067.552 E(kin)=1357.078 temperature=93.755 | | Etotal =-13424.630 grad(E)=14.113 E(BOND)=640.520 E(ANGL)=466.660 | | E(DIHE)=670.139 E(IMPR)=86.169 E(VDW )=805.392 E(ELEC)=-16536.050 | | E(HARM)=426.523 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=13.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=370.877 E(kin)=177.076 temperature=12.233 | | Etotal =271.199 grad(E)=2.093 E(BOND)=81.053 E(ANGL)=69.342 | | E(DIHE)=3.203 E(IMPR)=6.925 E(VDW )=26.663 E(ELEC)=86.159 | | E(HARM)=135.336 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=0.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11944.767 E(kin)=1520.776 temperature=105.064 | | Etotal =-13465.543 grad(E)=13.501 E(BOND)=620.658 E(ANGL)=452.339 | | E(DIHE)=679.183 E(IMPR)=90.680 E(VDW )=793.518 E(ELEC)=-16561.515 | | E(HARM)=441.264 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=15.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11955.070 E(kin)=1448.183 temperature=100.049 | | Etotal =-13403.253 grad(E)=14.346 E(BOND)=641.660 E(ANGL)=498.727 | | E(DIHE)=674.102 E(IMPR)=90.430 E(VDW )=797.269 E(ELEC)=-16562.239 | | E(HARM)=440.285 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=12.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.718 E(kin)=84.974 temperature=5.871 | | Etotal =81.961 grad(E)=1.335 E(BOND)=64.220 E(ANGL)=35.810 | | E(DIHE)=3.088 E(IMPR)=2.316 E(VDW )=7.925 E(ELEC)=29.263 | | E(HARM)=6.812 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=1.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12030.058 E(kin)=1387.446 temperature=95.853 | | Etotal =-13417.504 grad(E)=14.191 E(BOND)=640.900 E(ANGL)=477.349 | | E(DIHE)=671.460 E(IMPR)=87.590 E(VDW )=802.684 E(ELEC)=-16544.780 | | E(HARM)=431.110 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=13.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=307.530 E(kin)=158.604 temperature=10.957 | | Etotal =226.657 grad(E)=1.878 E(BOND)=75.860 E(ANGL)=62.141 | | E(DIHE)=3.675 E(IMPR)=6.147 E(VDW )=22.573 E(ELEC)=73.394 | | E(HARM)=110.761 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=1.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12044.283 E(kin)=1376.371 temperature=95.088 | | Etotal =-13420.654 grad(E)=14.770 E(BOND)=655.936 E(ANGL)=488.794 | | E(DIHE)=681.307 E(IMPR)=86.846 E(VDW )=796.134 E(ELEC)=-16581.537 | | E(HARM)=435.563 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=13.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12011.288 E(kin)=1462.117 temperature=101.012 | | Etotal =-13473.404 grad(E)=14.251 E(BOND)=629.120 E(ANGL)=466.579 | | E(DIHE)=680.642 E(IMPR)=86.633 E(VDW )=797.287 E(ELEC)=-16577.792 | | E(HARM)=428.371 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=12.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.466 E(kin)=58.749 temperature=4.059 | | Etotal =56.074 grad(E)=0.723 E(BOND)=54.989 E(ANGL)=22.463 | | E(DIHE)=1.866 E(IMPR)=2.516 E(VDW )=4.145 E(ELEC)=27.614 | | E(HARM)=7.105 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12025.365 E(kin)=1406.114 temperature=97.143 | | Etotal =-13431.479 grad(E)=14.206 E(BOND)=637.955 E(ANGL)=474.657 | | E(DIHE)=673.756 E(IMPR)=87.350 E(VDW )=801.335 E(ELEC)=-16553.033 | | E(HARM)=430.425 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=13.032 | | 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 200 steps ----------------------- | E(kin)+E(total)=266.781 E(kin)=144.135 temperature=9.958 | | Etotal =199.755 grad(E)=1.666 E(BOND)=71.400 E(ANGL)=55.172 | | E(DIHE)=5.178 E(IMPR)=5.486 E(VDW )=19.797 E(ELEC)=66.596 | | E(HARM)=95.995 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=1.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56381 -1.66522 -20.68785 velocity [A/ps] : -0.00526 -0.01235 -0.01386 ang. mom. [amu A/ps] : 108447.94321 26244.08460-110298.44878 kin. ener. [Kcal/mol] : 0.10806 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: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1869 atoms have been selected out of 4856 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56381 -1.66522 -20.68785 velocity [A/ps] : 0.03439 0.00314 0.02492 ang. mom. [amu A/ps] : 21710.43592 -73231.28255-120172.07304 kin. ener. [Kcal/mol] : 0.52608 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56381 -1.66522 -20.68785 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)=-10924.610 E(kin)=2931.606 temperature=202.533 | | Etotal =-13856.216 grad(E)=14.498 E(BOND)=655.936 E(ANGL)=488.794 | | E(DIHE)=681.307 E(IMPR)=86.846 E(VDW )=796.134 E(ELEC)=-16581.537 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=13.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9029.905 E(kin)=2754.747 temperature=190.315 | | Etotal =-11784.652 grad(E)=23.610 E(BOND)=1223.656 E(ANGL)=898.732 | | E(DIHE)=674.693 E(IMPR)=93.776 E(VDW )=769.126 E(ELEC)=-16328.412 | | E(HARM)=859.563 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=19.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9780.786 E(kin)=2585.994 temperature=178.656 | | Etotal =-12366.780 grad(E)=21.471 E(BOND)=1042.310 E(ANGL)=775.950 | | E(DIHE)=678.290 E(IMPR)=88.897 E(VDW )=835.839 E(ELEC)=-16489.287 | | E(HARM)=678.707 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=17.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=615.182 E(kin)=181.455 temperature=12.536 | | Etotal =518.332 grad(E)=1.920 E(BOND)=106.088 E(ANGL)=98.960 | | E(DIHE)=2.359 E(IMPR)=5.099 E(VDW )=35.042 E(ELEC)=90.569 | | E(HARM)=297.112 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=2.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9109.676 E(kin)=2861.597 temperature=197.696 | | Etotal =-11971.272 grad(E)=23.850 E(BOND)=1115.401 E(ANGL)=926.992 | | E(DIHE)=681.586 E(IMPR)=97.152 E(VDW )=874.730 E(ELEC)=-16471.980 | | E(HARM)=784.491 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=14.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9069.126 E(kin)=2912.305 temperature=201.200 | | Etotal =-11981.431 grad(E)=22.945 E(BOND)=1135.893 E(ANGL)=861.937 | | E(DIHE)=675.154 E(IMPR)=100.056 E(VDW )=816.771 E(ELEC)=-16400.295 | | E(HARM)=807.360 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=16.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.734 E(kin)=96.157 temperature=6.643 | | Etotal =96.453 grad(E)=1.045 E(BOND)=70.877 E(ANGL)=61.087 | | E(DIHE)=3.743 E(IMPR)=3.664 E(VDW )=35.522 E(ELEC)=58.791 | | E(HARM)=15.685 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=1.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9424.956 E(kin)=2749.150 temperature=189.928 | | Etotal =-12174.106 grad(E)=22.208 E(BOND)=1089.102 E(ANGL)=818.944 | | E(DIHE)=676.722 E(IMPR)=94.477 E(VDW )=826.305 E(ELEC)=-16444.791 | | E(HARM)=743.034 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=17.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=562.472 E(kin)=218.416 temperature=15.090 | | Etotal =419.653 grad(E)=1.712 E(BOND)=101.629 E(ANGL)=92.795 | | E(DIHE)=3.500 E(IMPR)=7.130 E(VDW )=36.548 E(ELEC)=88.371 | | E(HARM)=219.997 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=2.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9088.434 E(kin)=2900.375 temperature=200.375 | | Etotal =-11988.809 grad(E)=22.702 E(BOND)=1122.467 E(ANGL)=817.398 | | E(DIHE)=684.823 E(IMPR)=95.494 E(VDW )=778.895 E(ELEC)=-16342.788 | | E(HARM)=831.831 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=16.886 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9106.897 E(kin)=2891.508 temperature=199.763 | | Etotal =-11998.405 grad(E)=22.812 E(BOND)=1125.890 E(ANGL)=839.887 | | E(DIHE)=682.670 E(IMPR)=96.415 E(VDW )=828.547 E(ELEC)=-16379.282 | | E(HARM)=785.466 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=16.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.421 E(kin)=80.772 temperature=5.580 | | Etotal =79.052 grad(E)=0.871 E(BOND)=68.227 E(ANGL)=46.541 | | E(DIHE)=3.084 E(IMPR)=5.304 E(VDW )=34.792 E(ELEC)=42.616 | | E(HARM)=21.872 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=2.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9318.936 E(kin)=2796.603 temperature=193.206 | | Etotal =-12115.539 grad(E)=22.409 E(BOND)=1101.364 E(ANGL)=825.925 | | E(DIHE)=678.705 E(IMPR)=95.123 E(VDW )=827.052 E(ELEC)=-16422.954 | | E(HARM)=757.178 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=17.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=483.165 E(kin)=196.168 temperature=13.552 | | Etotal =355.456 grad(E)=1.513 E(BOND)=93.478 E(ANGL)=80.994 | | E(DIHE)=4.381 E(IMPR)=6.641 E(VDW )=35.988 E(ELEC)=82.252 | | E(HARM)=181.177 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=2.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9202.303 E(kin)=2963.680 temperature=204.749 | | Etotal =-12165.983 grad(E)=21.971 E(BOND)=1070.958 E(ANGL)=779.426 | | E(DIHE)=689.594 E(IMPR)=89.755 E(VDW )=861.384 E(ELEC)=-16409.899 | | E(HARM)=730.105 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=18.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9138.981 E(kin)=2916.098 temperature=201.462 | | Etotal =-12055.080 grad(E)=22.710 E(BOND)=1114.199 E(ANGL)=824.125 | | E(DIHE)=688.006 E(IMPR)=90.872 E(VDW )=822.228 E(ELEC)=-16388.787 | | E(HARM)=771.954 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=16.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.184 E(kin)=60.914 temperature=4.208 | | Etotal =67.497 grad(E)=0.623 E(BOND)=58.041 E(ANGL)=35.087 | | E(DIHE)=2.040 E(IMPR)=2.207 E(VDW )=29.870 E(ELEC)=48.679 | | E(HARM)=36.502 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9273.948 E(kin)=2826.476 temperature=195.270 | | Etotal =-12100.424 grad(E)=22.484 E(BOND)=1104.573 E(ANGL)=825.475 | | E(DIHE)=681.030 E(IMPR)=94.060 E(VDW )=825.846 E(ELEC)=-16414.412 | | E(HARM)=760.872 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=17.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=425.912 E(kin)=180.185 temperature=12.448 | | Etotal =310.783 grad(E)=1.353 E(BOND)=86.178 E(ANGL)=72.308 | | E(DIHE)=5.626 E(IMPR)=6.139 E(VDW )=34.623 E(ELEC)=76.716 | | E(HARM)=158.092 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=2.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56294 -1.66289 -20.68476 velocity [A/ps] : 0.00286 0.04123 0.06146 ang. mom. [amu A/ps] : 83525.83221 35217.23416 14273.39897 kin. ener. [Kcal/mol] : 1.59163 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: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1869 atoms have been selected out of 4856 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56294 -1.66289 -20.68476 velocity [A/ps] : -0.02816 0.02434 -0.01971 ang. mom. [amu A/ps] : 215245.49446 -81615.47502 -33674.44146 kin. ener. [Kcal/mol] : 0.51462 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56294 -1.66289 -20.68476 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)=-8424.253 E(kin)=4471.834 temperature=308.941 | | Etotal =-12896.087 grad(E)=21.518 E(BOND)=1070.958 E(ANGL)=779.426 | | E(DIHE)=689.594 E(IMPR)=89.755 E(VDW )=861.384 E(ELEC)=-16409.899 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=18.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6092.260 E(kin)=4177.778 temperature=288.626 | | Etotal =-10270.038 grad(E)=29.257 E(BOND)=1719.888 E(ANGL)=1221.267 | | E(DIHE)=684.733 E(IMPR)=111.908 E(VDW )=710.662 E(ELEC)=-16000.836 | | E(HARM)=1258.773 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=15.427 | | 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)=-7064.789 E(kin)=3958.269 temperature=273.461 | | Etotal =-11023.058 grad(E)=27.182 E(BOND)=1483.194 E(ANGL)=1101.946 | | E(DIHE)=683.448 E(IMPR)=103.700 E(VDW )=828.328 E(ELEC)=-16206.237 | | E(HARM)=952.614 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=22.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=782.680 E(kin)=210.919 temperature=14.572 | | Etotal =685.954 grad(E)=1.697 E(BOND)=125.092 E(ANGL)=101.575 | | E(DIHE)=2.784 E(IMPR)=5.853 E(VDW )=83.289 E(ELEC)=168.431 | | E(HARM)=419.743 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=2.999 | | 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 467451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6179.552 E(kin)=4319.895 temperature=298.445 | | Etotal =-10499.448 grad(E)=29.630 E(BOND)=1623.589 E(ANGL)=1268.381 | | E(DIHE)=681.815 E(IMPR)=103.208 E(VDW )=926.367 E(ELEC)=-16269.059 | | E(HARM)=1135.828 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=20.719 | | 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)=-6122.676 E(kin)=4361.825 temperature=301.341 | | Etotal =-10484.500 grad(E)=28.803 E(BOND)=1620.056 E(ANGL)=1200.794 | | E(DIHE)=681.437 E(IMPR)=107.326 E(VDW )=815.045 E(ELEC)=-16072.544 | | E(HARM)=1135.256 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=19.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.738 E(kin)=101.458 temperature=7.009 | | Etotal =104.924 grad(E)=0.941 E(BOND)=85.777 E(ANGL)=61.985 | | E(DIHE)=2.307 E(IMPR)=3.890 E(VDW )=71.425 E(ELEC)=107.200 | | E(HARM)=31.821 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6593.732 E(kin)=4160.047 temperature=287.401 | | Etotal =-10753.779 grad(E)=27.993 E(BOND)=1551.625 E(ANGL)=1151.370 | | E(DIHE)=682.443 E(IMPR)=105.513 E(VDW )=821.687 E(ELEC)=-16139.391 | | E(HARM)=1043.935 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=21.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=727.180 E(kin)=260.969 temperature=18.029 | | Etotal =559.716 grad(E)=1.594 E(BOND)=127.223 E(ANGL)=97.584 | | E(DIHE)=2.747 E(IMPR)=5.290 E(VDW )=77.868 E(ELEC)=156.201 | | E(HARM)=311.348 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6103.283 E(kin)=4366.569 temperature=301.669 | | Etotal =-10469.851 grad(E)=28.381 E(BOND)=1569.766 E(ANGL)=1188.309 | | E(DIHE)=673.262 E(IMPR)=106.719 E(VDW )=836.254 E(ELEC)=-16005.217 | | E(HARM)=1130.870 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=19.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6154.329 E(kin)=4329.794 temperature=299.128 | | Etotal =-10484.123 grad(E)=28.633 E(BOND)=1600.784 E(ANGL)=1208.079 | | E(DIHE)=677.849 E(IMPR)=107.456 E(VDW )=897.464 E(ELEC)=-16115.916 | | E(HARM)=1110.028 E(CDIH)=8.324 E(NCS )=0.000 E(NOE )=21.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.688 E(kin)=88.492 temperature=6.114 | | Etotal =93.805 grad(E)=0.849 E(BOND)=72.811 E(ANGL)=50.461 | | E(DIHE)=3.429 E(IMPR)=1.896 E(VDW )=29.503 E(ELEC)=54.779 | | E(HARM)=19.632 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=1.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6447.264 E(kin)=4216.629 temperature=291.310 | | Etotal =-10663.894 grad(E)=28.206 E(BOND)=1568.011 E(ANGL)=1170.273 | | E(DIHE)=680.911 E(IMPR)=106.161 E(VDW )=846.946 E(ELEC)=-16131.566 | | E(HARM)=1065.966 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=21.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=629.118 E(kin)=233.273 temperature=16.116 | | Etotal =477.438 grad(E)=1.423 E(BOND)=114.432 E(ANGL)=88.948 | | E(DIHE)=3.693 E(IMPR)=4.549 E(VDW )=74.890 E(ELEC)=131.866 | | E(HARM)=256.368 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6205.906 E(kin)=4432.042 temperature=306.192 | | Etotal =-10637.948 grad(E)=27.913 E(BOND)=1498.705 E(ANGL)=1147.309 | | E(DIHE)=687.893 E(IMPR)=100.204 E(VDW )=825.336 E(ELEC)=-16012.379 | | E(HARM)=1078.534 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=24.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6168.817 E(kin)=4361.354 temperature=301.309 | | Etotal =-10530.171 grad(E)=28.599 E(BOND)=1595.380 E(ANGL)=1207.161 | | E(DIHE)=682.424 E(IMPR)=104.296 E(VDW )=809.845 E(ELEC)=-16072.408 | | E(HARM)=1110.683 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.963 E(kin)=59.682 temperature=4.123 | | Etotal =67.269 grad(E)=0.546 E(BOND)=66.535 E(ANGL)=40.492 | | E(DIHE)=6.314 E(IMPR)=5.117 E(VDW )=15.299 E(ELEC)=51.359 | | E(HARM)=18.223 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6377.653 E(kin)=4252.810 temperature=293.810 | | Etotal =-10630.463 grad(E)=28.304 E(BOND)=1574.854 E(ANGL)=1179.495 | | E(DIHE)=681.290 E(IMPR)=105.695 E(VDW )=837.671 E(ELEC)=-16116.776 | | E(HARM)=1077.145 E(CDIH)=8.505 E(NCS )=0.000 E(NOE )=21.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=558.390 E(kin)=213.612 temperature=14.758 | | Etotal =418.861 grad(E)=1.274 E(BOND)=105.205 E(ANGL)=81.233 | | E(DIHE)=4.541 E(IMPR)=4.766 E(VDW )=67.253 E(ELEC)=119.821 | | E(HARM)=223.050 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=3.123 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56086 -1.66863 -20.68333 velocity [A/ps] : 0.02314 0.03202 0.04050 ang. mom. [amu A/ps] : -18249.91178 5849.59834-152350.52296 kin. ener. [Kcal/mol] : 0.92870 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: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1869 atoms have been selected out of 4856 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56086 -1.66863 -20.68333 velocity [A/ps] : 0.01833 0.01118 0.04114 ang. mom. [amu A/ps] : 73248.07780 -54502.43726 97796.24920 kin. ener. [Kcal/mol] : 0.62487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56086 -1.66863 -20.68333 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)=-6097.996 E(kin)=5618.485 temperature=388.159 | | Etotal =-11716.481 grad(E)=27.454 E(BOND)=1498.705 E(ANGL)=1147.309 | | E(DIHE)=687.893 E(IMPR)=100.204 E(VDW )=825.336 E(ELEC)=-16012.379 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=24.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3131.612 E(kin)=5639.207 temperature=389.591 | | Etotal =-8770.819 grad(E)=33.889 E(BOND)=2137.421 E(ANGL)=1573.222 | | E(DIHE)=687.736 E(IMPR)=118.112 E(VDW )=699.551 E(ELEC)=-15637.203 | | E(HARM)=1614.899 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=25.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4363.080 E(kin)=5304.917 temperature=366.496 | | Etotal =-9667.997 grad(E)=31.963 E(BOND)=1934.760 E(ANGL)=1432.834 | | E(DIHE)=686.391 E(IMPR)=111.290 E(VDW )=824.806 E(ELEC)=-15924.438 | | E(HARM)=1231.451 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=980.709 E(kin)=226.576 temperature=15.653 | | Etotal =851.221 grad(E)=1.556 E(BOND)=147.591 E(ANGL)=121.726 | | E(DIHE)=5.583 E(IMPR)=5.570 E(VDW )=87.006 E(ELEC)=168.205 | | E(HARM)=546.633 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=2.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3147.012 E(kin)=5825.808 temperature=402.482 | | Etotal =-8972.819 grad(E)=34.243 E(BOND)=2087.859 E(ANGL)=1687.882 | | E(DIHE)=679.265 E(IMPR)=121.259 E(VDW )=953.691 E(ELEC)=-15982.751 | | E(HARM)=1452.556 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=16.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3102.746 E(kin)=5798.657 temperature=400.606 | | Etotal =-8901.402 grad(E)=33.786 E(BOND)=2122.428 E(ANGL)=1600.671 | | E(DIHE)=689.322 E(IMPR)=120.373 E(VDW )=809.683 E(ELEC)=-15738.946 | | E(HARM)=1461.690 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=22.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.223 E(kin)=83.594 temperature=5.775 | | Etotal =88.577 grad(E)=0.641 E(BOND)=76.954 E(ANGL)=59.272 | | E(DIHE)=5.770 E(IMPR)=0.921 E(VDW )=88.489 E(ELEC)=112.641 | | E(HARM)=47.760 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=3.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3732.913 E(kin)=5551.787 temperature=383.551 | | Etotal =-9284.700 grad(E)=32.874 E(BOND)=2028.594 E(ANGL)=1516.753 | | E(DIHE)=687.856 E(IMPR)=115.832 E(VDW )=817.245 E(ELEC)=-15831.692 | | E(HARM)=1346.571 E(CDIH)=10.595 E(NCS )=0.000 E(NOE )=23.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=937.263 E(kin)=300.178 temperature=20.738 | | Etotal =716.330 grad(E)=1.499 E(BOND)=150.523 E(ANGL)=127.309 | | E(DIHE)=5.864 E(IMPR)=6.047 E(VDW )=88.076 E(ELEC)=170.565 | | E(HARM)=404.718 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=2.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3252.818 E(kin)=5774.141 temperature=398.913 | | Etotal =-9026.960 grad(E)=33.587 E(BOND)=2089.030 E(ANGL)=1521.725 | | E(DIHE)=680.230 E(IMPR)=120.116 E(VDW )=793.715 E(ELEC)=-15679.053 | | E(HARM)=1419.023 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=19.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3265.766 E(kin)=5804.641 temperature=401.020 | | Etotal =-9070.407 grad(E)=33.534 E(BOND)=2100.125 E(ANGL)=1578.207 | | E(DIHE)=681.790 E(IMPR)=116.872 E(VDW )=871.171 E(ELEC)=-15856.692 | | E(HARM)=1405.374 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=22.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.710 E(kin)=93.969 temperature=6.492 | | Etotal =92.107 grad(E)=0.673 E(BOND)=69.770 E(ANGL)=56.084 | | E(DIHE)=1.370 E(IMPR)=2.827 E(VDW )=66.396 E(ELEC)=103.784 | | E(HARM)=14.881 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3577.197 E(kin)=5636.072 temperature=389.374 | | Etotal =-9213.269 grad(E)=33.094 E(BOND)=2052.437 E(ANGL)=1537.238 | | E(DIHE)=685.834 E(IMPR)=116.179 E(VDW )=835.220 E(ELEC)=-15840.026 | | E(HARM)=1366.172 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=23.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=796.823 E(kin)=277.889 temperature=19.198 | | Etotal =595.918 grad(E)=1.321 E(BOND)=133.658 E(ANGL)=112.662 | | E(DIHE)=5.633 E(IMPR)=5.223 E(VDW )=85.365 E(ELEC)=152.066 | | E(HARM)=331.723 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3325.406 E(kin)=5947.148 temperature=410.865 | | Etotal =-9272.554 grad(E)=32.210 E(BOND)=1952.106 E(ANGL)=1450.252 | | E(DIHE)=690.947 E(IMPR)=101.954 E(VDW )=835.960 E(ELEC)=-15684.862 | | E(HARM)=1349.520 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=25.667 | | 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)=-3256.377 E(kin)=5805.555 temperature=401.083 | | Etotal =-9061.932 grad(E)=33.494 E(BOND)=2089.140 E(ANGL)=1542.645 | | E(DIHE)=688.252 E(IMPR)=105.423 E(VDW )=803.857 E(ELEC)=-15747.630 | | E(HARM)=1420.801 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=24.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.181 E(kin)=83.024 temperature=5.736 | | Etotal =92.521 grad(E)=0.728 E(BOND)=78.841 E(ANGL)=59.243 | | E(DIHE)=3.241 E(IMPR)=6.271 E(VDW )=12.548 E(ELEC)=58.992 | | E(HARM)=40.938 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3496.992 E(kin)=5678.443 temperature=392.301 | | Etotal =-9175.435 grad(E)=33.194 E(BOND)=2061.613 E(ANGL)=1538.589 | | E(DIHE)=686.439 E(IMPR)=113.490 E(VDW )=827.379 E(ELEC)=-15816.927 | | E(HARM)=1379.829 E(CDIH)=10.604 E(NCS )=0.000 E(NOE )=23.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=704.075 E(kin)=255.002 temperature=17.617 | | Etotal =522.277 grad(E)=1.213 E(BOND)=123.308 E(ANGL)=101.993 | | E(DIHE)=5.246 E(IMPR)=7.210 E(VDW )=75.427 E(ELEC)=140.761 | | E(HARM)=288.979 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=3.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56479 -1.66485 -20.68113 velocity [A/ps] : 0.02351 0.00355 0.00985 ang. mom. [amu A/ps] : 50885.94923 -17053.87846 94363.03617 kin. ener. [Kcal/mol] : 0.19222 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: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1869 atoms have been selected out of 4856 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56479 -1.66485 -20.68113 velocity [A/ps] : -0.02620 -0.01255 0.00303 ang. mom. [amu A/ps] : 157726.13095 106464.55707-133525.20464 kin. ener. [Kcal/mol] : 0.24750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56479 -1.66485 -20.68113 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)=-3216.750 E(kin)=7405.324 temperature=511.605 | | Etotal =-10622.074 grad(E)=31.736 E(BOND)=1952.106 E(ANGL)=1450.252 | | E(DIHE)=690.947 E(IMPR)=101.954 E(VDW )=835.960 E(ELEC)=-15684.862 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=25.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-170.530 E(kin)=7068.601 temperature=488.342 | | Etotal =-7239.131 grad(E)=38.464 E(BOND)=2686.305 E(ANGL)=1919.973 | | E(DIHE)=697.163 E(IMPR)=122.326 E(VDW )=655.542 E(ELEC)=-15333.559 | | E(HARM)=1969.651 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=33.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1553.620 E(kin)=6734.553 temperature=465.264 | | Etotal =-8288.173 grad(E)=36.338 E(BOND)=2420.605 E(ANGL)=1765.725 | | E(DIHE)=692.304 E(IMPR)=114.545 E(VDW )=805.240 E(ELEC)=-15586.991 | | E(HARM)=1462.262 E(CDIH)=11.107 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1048.187 E(kin)=262.808 temperature=18.156 | | Etotal =978.638 grad(E)=1.673 E(BOND)=168.871 E(ANGL)=139.275 | | E(DIHE)=3.094 E(IMPR)=4.465 E(VDW )=94.306 E(ELEC)=165.196 | | E(HARM)=656.104 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-327.107 E(kin)=7159.184 temperature=494.600 | | Etotal =-7486.291 grad(E)=39.072 E(BOND)=2698.603 E(ANGL)=2021.381 | | E(DIHE)=687.415 E(IMPR)=124.623 E(VDW )=819.764 E(ELEC)=-15591.855 | | E(HARM)=1703.753 E(CDIH)=16.154 E(NCS )=0.000 E(NOE )=33.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-235.194 E(kin)=7267.287 temperature=502.068 | | Etotal =-7502.481 grad(E)=38.192 E(BOND)=2621.977 E(ANGL)=1931.794 | | E(DIHE)=694.177 E(IMPR)=125.971 E(VDW )=767.581 E(ELEC)=-15420.728 | | E(HARM)=1733.983 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=29.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.783 E(kin)=115.191 temperature=7.958 | | Etotal =141.026 grad(E)=0.875 E(BOND)=84.173 E(ANGL)=74.809 | | E(DIHE)=6.931 E(IMPR)=4.977 E(VDW )=53.895 E(ELEC)=64.854 | | E(HARM)=101.909 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-894.407 E(kin)=7000.920 temperature=483.666 | | Etotal =-7895.327 grad(E)=37.265 E(BOND)=2521.291 E(ANGL)=1848.760 | | E(DIHE)=693.240 E(IMPR)=120.258 E(VDW )=786.411 E(ELEC)=-15503.860 | | E(HARM)=1598.122 E(CDIH)=12.046 E(NCS )=0.000 E(NOE )=28.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=993.732 E(kin)=334.843 temperature=23.133 | | Etotal =801.959 grad(E)=1.625 E(BOND)=167.149 E(ANGL)=139.254 | | E(DIHE)=5.448 E(IMPR)=7.415 E(VDW )=79.080 E(ELEC)=150.528 | | E(HARM)=488.761 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-311.331 E(kin)=7177.935 temperature=495.895 | | Etotal =-7489.266 grad(E)=37.890 E(BOND)=2577.032 E(ANGL)=1972.261 | | E(DIHE)=679.545 E(IMPR)=118.041 E(VDW )=740.154 E(ELEC)=-15351.155 | | E(HARM)=1725.444 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=35.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-346.452 E(kin)=7232.890 temperature=499.692 | | Etotal =-7579.342 grad(E)=37.947 E(BOND)=2599.996 E(ANGL)=1926.807 | | E(DIHE)=681.124 E(IMPR)=126.224 E(VDW )=833.225 E(ELEC)=-15495.641 | | E(HARM)=1709.048 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=29.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.216 E(kin)=99.352 temperature=6.864 | | Etotal =103.136 grad(E)=0.820 E(BOND)=76.561 E(ANGL)=66.581 | | E(DIHE)=5.943 E(IMPR)=4.307 E(VDW )=53.389 E(ELEC)=102.033 | | E(HARM)=11.347 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=2.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-711.755 E(kin)=7078.243 temperature=489.008 | | Etotal =-7789.999 grad(E)=37.492 E(BOND)=2547.526 E(ANGL)=1874.775 | | E(DIHE)=689.202 E(IMPR)=122.247 E(VDW )=802.015 E(ELEC)=-15501.120 | | E(HARM)=1635.097 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=28.689 | | 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 150 steps ----------------------- | E(kin)+E(total)=851.609 E(kin)=299.991 temperature=20.725 | | Etotal =674.160 grad(E)=1.445 E(BOND)=148.177 E(ANGL)=125.535 | | E(DIHE)=8.012 E(IMPR)=7.124 E(VDW )=74.875 E(ELEC)=136.349 | | E(HARM)=402.536 E(CDIH)=3.425 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 | ------------------------------------------------------------------------------- NBONDS: found 467350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-369.874 E(kin)=7366.169 temperature=508.900 | | Etotal =-7736.044 grad(E)=36.784 E(BOND)=2505.868 E(ANGL)=1871.440 | | E(DIHE)=691.308 E(IMPR)=122.744 E(VDW )=833.967 E(ELEC)=-15483.631 | | E(HARM)=1685.992 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=23.681 | | 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)=-339.904 E(kin)=7251.089 temperature=500.949 | | Etotal =-7590.993 grad(E)=37.897 E(BOND)=2590.570 E(ANGL)=1918.906 | | E(DIHE)=679.823 E(IMPR)=121.293 E(VDW )=769.164 E(ELEC)=-15424.643 | | E(HARM)=1712.300 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=30.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.971 E(kin)=88.351 temperature=6.104 | | Etotal =94.789 grad(E)=0.690 E(BOND)=80.574 E(ANGL)=57.535 | | E(DIHE)=3.927 E(IMPR)=4.282 E(VDW )=26.314 E(ELEC)=64.138 | | E(HARM)=20.178 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-618.793 E(kin)=7121.455 temperature=491.993 | | Etotal =-7740.247 grad(E)=37.594 E(BOND)=2558.287 E(ANGL)=1885.808 | | E(DIHE)=686.857 E(IMPR)=122.008 E(VDW )=793.802 E(ELEC)=-15482.001 | | E(HARM)=1654.398 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=29.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=755.165 E(kin)=273.951 temperature=18.926 | | Etotal =592.065 grad(E)=1.310 E(BOND)=135.786 E(ANGL)=114.071 | | E(DIHE)=8.276 E(IMPR)=6.543 E(VDW )=67.677 E(ELEC)=126.761 | | E(HARM)=350.351 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=4.429 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.07597 0.02280 0.01807 ang. mom. [amu A/ps] : -14077.65339 6349.45334 110142.26725 kin. ener. [Kcal/mol] : 1.92006 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: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4856 SELRPN: 0 atoms have been selected out of 4856 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.05772 -0.00106 0.02489 ang. mom. [amu A/ps] : -22660.23349 17347.09037-151755.61235 kin. ener. [Kcal/mol] : 1.14679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 12265 exclusions, 4145 interactions(1-4) and 8120 GB exclusions NBONDS: found 467436 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)=-903.412 E(kin)=7136.008 temperature=492.999 | | Etotal =-8039.420 grad(E)=36.340 E(BOND)=2505.868 E(ANGL)=1871.440 | | E(DIHE)=2073.923 E(IMPR)=122.744 E(VDW )=833.967 E(ELEC)=-15483.631 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=23.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-835.918 E(kin)=7367.116 temperature=508.965 | | Etotal =-8203.034 grad(E)=36.288 E(BOND)=2334.357 E(ANGL)=1955.348 | | E(DIHE)=1708.291 E(IMPR)=141.567 E(VDW )=627.080 E(ELEC)=-15036.453 | | E(HARM)=0.000 E(CDIH)=21.719 E(NCS )=0.000 E(NOE )=45.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-767.951 E(kin)=7234.505 temperature=499.803 | | Etotal =-8002.456 grad(E)=36.446 E(BOND)=2433.318 E(ANGL)=1953.649 | | E(DIHE)=1870.518 E(IMPR)=134.647 E(VDW )=829.349 E(ELEC)=-15270.879 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=33.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.617 E(kin)=103.047 temperature=7.119 | | Etotal =118.757 grad(E)=0.422 E(BOND)=79.565 E(ANGL)=63.248 | | E(DIHE)=97.356 E(IMPR)=10.162 E(VDW )=101.367 E(ELEC)=152.637 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-955.693 E(kin)=7091.438 temperature=489.920 | | Etotal =-8047.131 grad(E)=37.103 E(BOND)=2416.193 E(ANGL)=2141.521 | | E(DIHE)=1658.933 E(IMPR)=169.368 E(VDW )=639.081 E(ELEC)=-15134.866 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=51.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-893.560 E(kin)=7248.130 temperature=500.745 | | Etotal =-8141.690 grad(E)=36.244 E(BOND)=2385.735 E(ANGL)=2042.786 | | E(DIHE)=1673.721 E(IMPR)=151.530 E(VDW )=575.848 E(ELEC)=-15029.585 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=42.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.020 E(kin)=99.222 temperature=6.855 | | Etotal =104.725 grad(E)=0.549 E(BOND)=82.821 E(ANGL)=56.925 | | E(DIHE)=16.825 E(IMPR)=5.810 E(VDW )=41.266 E(ELEC)=75.211 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-830.755 E(kin)=7241.318 temperature=500.274 | | Etotal =-8072.073 grad(E)=36.345 E(BOND)=2409.526 E(ANGL)=1998.218 | | E(DIHE)=1772.119 E(IMPR)=143.088 E(VDW )=702.599 E(ELEC)=-15150.232 | | E(HARM)=0.000 E(CDIH)=14.450 E(NCS )=0.000 E(NOE )=38.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.463 E(kin)=101.381 temperature=7.004 | | Etotal =131.840 grad(E)=0.500 E(BOND)=84.622 E(ANGL)=74.878 | | E(DIHE)=120.677 E(IMPR)=11.822 E(VDW )=148.508 E(ELEC)=170.391 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=6.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1076.482 E(kin)=7278.084 temperature=502.814 | | Etotal =-8354.567 grad(E)=36.403 E(BOND)=2251.522 E(ANGL)=2131.306 | | E(DIHE)=1600.716 E(IMPR)=176.386 E(VDW )=607.124 E(ELEC)=-15200.616 | | E(HARM)=0.000 E(CDIH)=17.302 E(NCS )=0.000 E(NOE )=61.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1029.460 E(kin)=7256.629 temperature=501.332 | | Etotal =-8286.089 grad(E)=36.045 E(BOND)=2364.776 E(ANGL)=2100.572 | | E(DIHE)=1647.699 E(IMPR)=173.712 E(VDW )=612.285 E(ELEC)=-15253.995 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=52.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.975 E(kin)=84.641 temperature=5.848 | | Etotal =97.598 grad(E)=0.577 E(BOND)=67.039 E(ANGL)=58.497 | | E(DIHE)=17.887 E(IMPR)=3.671 E(VDW )=28.448 E(ELEC)=47.650 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=8.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-896.990 E(kin)=7246.421 temperature=500.627 | | Etotal =-8143.412 grad(E)=36.245 E(BOND)=2394.610 E(ANGL)=2032.336 | | E(DIHE)=1730.646 E(IMPR)=153.296 E(VDW )=672.494 E(ELEC)=-15184.820 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=43.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.103 E(kin)=96.396 temperature=6.660 | | Etotal =157.928 grad(E)=0.545 E(BOND)=81.957 E(ANGL)=84.891 | | E(DIHE)=115.132 E(IMPR)=17.495 E(VDW )=129.559 E(ELEC)=150.016 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=10.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1235.561 E(kin)=7256.851 temperature=501.347 | | Etotal =-8492.412 grad(E)=35.867 E(BOND)=2328.295 E(ANGL)=2056.195 | | E(DIHE)=1614.423 E(IMPR)=161.864 E(VDW )=502.242 E(ELEC)=-15225.207 | | E(HARM)=0.000 E(CDIH)=19.646 E(NCS )=0.000 E(NOE )=50.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1184.207 E(kin)=7256.391 temperature=501.315 | | Etotal =-8440.598 grad(E)=35.845 E(BOND)=2343.782 E(ANGL)=2056.469 | | E(DIHE)=1621.519 E(IMPR)=162.971 E(VDW )=555.106 E(ELEC)=-15254.526 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=56.285 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.472 E(kin)=67.468 temperature=4.661 | | Etotal =78.901 grad(E)=0.483 E(BOND)=57.757 E(ANGL)=61.021 | | E(DIHE)=13.240 E(IMPR)=4.750 E(VDW )=29.337 E(ELEC)=42.280 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=5.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-968.795 E(kin)=7248.914 temperature=500.799 | | Etotal =-8217.708 grad(E)=36.145 E(BOND)=2381.903 E(ANGL)=2038.369 | | E(DIHE)=1703.364 E(IMPR)=155.715 E(VDW )=643.147 E(ELEC)=-15202.246 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=46.375 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.592 E(kin)=90.143 temperature=6.228 | | Etotal =191.892 grad(E)=0.558 E(BOND)=79.725 E(ANGL)=80.281 | | E(DIHE)=110.536 E(IMPR)=15.898 E(VDW )=124.048 E(ELEC)=135.043 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=10.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1514.213 E(kin)=7314.498 temperature=505.330 | | Etotal =-8828.711 grad(E)=34.929 E(BOND)=2273.779 E(ANGL)=1978.269 | | E(DIHE)=1577.321 E(IMPR)=153.413 E(VDW )=522.119 E(ELEC)=-15406.614 | | E(HARM)=0.000 E(CDIH)=17.780 E(NCS )=0.000 E(NOE )=55.224 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1375.004 E(kin)=7271.975 temperature=502.392 | | Etotal =-8646.979 grad(E)=35.571 E(BOND)=2314.996 E(ANGL)=2031.328 | | E(DIHE)=1604.219 E(IMPR)=160.152 E(VDW )=521.838 E(ELEC)=-15345.400 | | E(HARM)=0.000 E(CDIH)=16.258 E(NCS )=0.000 E(NOE )=49.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.775 E(kin)=67.448 temperature=4.660 | | Etotal =102.439 grad(E)=0.573 E(BOND)=57.456 E(ANGL)=46.336 | | E(DIHE)=13.936 E(IMPR)=3.877 E(VDW )=26.266 E(ELEC)=45.491 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1050.036 E(kin)=7253.526 temperature=501.118 | | Etotal =-8303.562 grad(E)=36.030 E(BOND)=2368.521 E(ANGL)=2036.961 | | E(DIHE)=1683.535 E(IMPR)=156.602 E(VDW )=618.885 E(ELEC)=-15230.877 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=47.026 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=222.254 E(kin)=86.577 temperature=5.981 | | Etotal =247.063 grad(E)=0.606 E(BOND)=80.383 E(ANGL)=74.789 | | E(DIHE)=106.706 E(IMPR)=14.434 E(VDW )=121.667 E(ELEC)=135.211 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=10.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1570.917 E(kin)=7172.082 temperature=495.491 | | Etotal =-8742.999 grad(E)=35.438 E(BOND)=2408.601 E(ANGL)=2117.666 | | E(DIHE)=1562.748 E(IMPR)=188.571 E(VDW )=667.192 E(ELEC)=-15769.648 | | E(HARM)=0.000 E(CDIH)=20.197 E(NCS )=0.000 E(NOE )=61.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1560.315 E(kin)=7241.583 temperature=500.292 | | Etotal =-8801.898 grad(E)=35.326 E(BOND)=2295.542 E(ANGL)=2083.065 | | E(DIHE)=1562.684 E(IMPR)=178.593 E(VDW )=641.497 E(ELEC)=-15628.512 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=49.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.302 E(kin)=51.576 temperature=3.563 | | Etotal =54.352 grad(E)=0.453 E(BOND)=48.499 E(ANGL)=44.632 | | E(DIHE)=7.953 E(IMPR)=10.070 E(VDW )=35.124 E(ELEC)=75.872 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=5.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1135.083 E(kin)=7251.536 temperature=500.980 | | Etotal =-8386.618 grad(E)=35.913 E(BOND)=2356.358 E(ANGL)=2044.645 | | E(DIHE)=1663.393 E(IMPR)=160.268 E(VDW )=622.654 E(ELEC)=-15297.149 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=47.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=278.170 E(kin)=81.911 temperature=5.659 | | Etotal =293.003 grad(E)=0.640 E(BOND)=80.723 E(ANGL)=72.721 | | E(DIHE)=107.366 E(IMPR)=16.053 E(VDW )=112.305 E(ELEC)=195.332 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=9.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1803.726 E(kin)=7207.533 temperature=497.940 | | Etotal =-9011.259 grad(E)=35.158 E(BOND)=2337.667 E(ANGL)=2117.647 | | E(DIHE)=1551.236 E(IMPR)=191.218 E(VDW )=733.535 E(ELEC)=-16006.425 | | E(HARM)=0.000 E(CDIH)=11.419 E(NCS )=0.000 E(NOE )=52.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1697.710 E(kin)=7267.167 temperature=502.060 | | Etotal =-8964.876 grad(E)=35.093 E(BOND)=2284.452 E(ANGL)=2070.454 | | E(DIHE)=1564.969 E(IMPR)=185.697 E(VDW )=690.321 E(ELEC)=-15834.041 | | E(HARM)=0.000 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=58.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.384 E(kin)=43.275 temperature=2.990 | | Etotal =96.038 grad(E)=0.237 E(BOND)=46.073 E(ANGL)=47.162 | | E(DIHE)=11.405 E(IMPR)=5.006 E(VDW )=36.200 E(ELEC)=97.837 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=9.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1215.458 E(kin)=7253.769 temperature=501.134 | | Etotal =-8469.227 grad(E)=35.796 E(BOND)=2346.086 E(ANGL)=2048.332 | | E(DIHE)=1649.333 E(IMPR)=163.900 E(VDW )=632.321 E(ELEC)=-15373.848 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=48.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=326.167 E(kin)=77.772 temperature=5.373 | | Etotal =340.366 grad(E)=0.664 E(BOND)=80.757 E(ANGL)=70.229 | | E(DIHE)=105.288 E(IMPR)=17.425 E(VDW )=107.510 E(ELEC)=263.377 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=10.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1826.915 E(kin)=7252.441 temperature=501.043 | | Etotal =-9079.356 grad(E)=35.026 E(BOND)=2301.519 E(ANGL)=2083.283 | | E(DIHE)=1561.113 E(IMPR)=191.072 E(VDW )=647.197 E(ELEC)=-15923.244 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=43.798 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1837.160 E(kin)=7240.355 temperature=500.208 | | Etotal =-9077.515 grad(E)=35.012 E(BOND)=2266.873 E(ANGL)=2069.685 | | E(DIHE)=1575.227 E(IMPR)=193.066 E(VDW )=664.960 E(ELEC)=-15910.650 | | E(HARM)=0.000 E(CDIH)=14.568 E(NCS )=0.000 E(NOE )=48.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.139 E(kin)=43.761 temperature=3.023 | | Etotal =42.605 grad(E)=0.142 E(BOND)=54.224 E(ANGL)=43.139 | | E(DIHE)=9.515 E(IMPR)=8.758 E(VDW )=36.156 E(ELEC)=70.626 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1293.171 E(kin)=7252.092 temperature=501.018 | | Etotal =-8545.263 grad(E)=35.698 E(BOND)=2336.184 E(ANGL)=2051.001 | | E(DIHE)=1640.069 E(IMPR)=167.546 E(VDW )=636.401 E(ELEC)=-15440.949 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=48.954 | | 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 400 steps ----------------------- | E(kin)+E(total)=367.999 E(kin)=74.508 temperature=5.147 | | Etotal =376.915 grad(E)=0.675 E(BOND)=82.221 E(ANGL)=67.810 | | E(DIHE)=101.547 E(IMPR)=19.191 E(VDW )=101.949 E(ELEC)=304.692 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=9.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2016.534 E(kin)=7307.841 temperature=504.870 | | Etotal =-9324.375 grad(E)=34.491 E(BOND)=2241.539 E(ANGL)=2056.595 | | E(DIHE)=1549.418 E(IMPR)=173.448 E(VDW )=575.927 E(ELEC)=-15971.307 | | E(HARM)=0.000 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=36.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.517 E(kin)=7261.546 temperature=501.672 | | Etotal =-9218.064 grad(E)=34.901 E(BOND)=2250.813 E(ANGL)=2033.468 | | E(DIHE)=1549.084 E(IMPR)=187.308 E(VDW )=646.990 E(ELEC)=-15941.076 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=41.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.667 E(kin)=40.208 temperature=2.778 | | Etotal =57.288 grad(E)=0.169 E(BOND)=44.988 E(ANGL)=30.879 | | E(DIHE)=12.217 E(IMPR)=6.668 E(VDW )=34.502 E(ELEC)=34.149 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1366.876 E(kin)=7253.142 temperature=501.091 | | Etotal =-8620.018 grad(E)=35.609 E(BOND)=2326.699 E(ANGL)=2049.053 | | E(DIHE)=1629.960 E(IMPR)=169.742 E(VDW )=637.577 E(ELEC)=-15496.518 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=48.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=405.271 E(kin)=71.576 temperature=4.945 | | Etotal =413.947 grad(E)=0.686 E(BOND)=83.390 E(ANGL)=64.989 | | E(DIHE)=100.001 E(IMPR)=19.259 E(VDW )=96.861 E(ELEC)=327.652 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=9.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2016.143 E(kin)=7287.398 temperature=503.458 | | Etotal =-9303.541 grad(E)=34.380 E(BOND)=2257.417 E(ANGL)=1974.443 | | E(DIHE)=1577.881 E(IMPR)=166.467 E(VDW )=598.083 E(ELEC)=-15929.677 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=41.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2036.231 E(kin)=7236.468 temperature=499.939 | | Etotal =-9272.700 grad(E)=34.887 E(BOND)=2249.789 E(ANGL)=2022.433 | | E(DIHE)=1562.229 E(IMPR)=173.294 E(VDW )=621.545 E(ELEC)=-15964.234 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=46.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.983 E(kin)=46.089 temperature=3.184 | | Etotal =47.868 grad(E)=0.260 E(BOND)=46.598 E(ANGL)=37.563 | | E(DIHE)=8.126 E(IMPR)=5.040 E(VDW )=40.610 E(ELEC)=55.553 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1433.811 E(kin)=7251.475 temperature=500.976 | | Etotal =-8685.286 grad(E)=35.537 E(BOND)=2319.008 E(ANGL)=2046.391 | | E(DIHE)=1623.187 E(IMPR)=170.097 E(VDW )=635.974 E(ELEC)=-15543.290 | | E(HARM)=0.000 E(CDIH)=15.375 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 500 steps ----------------------- | E(kin)+E(total)=433.801 E(kin)=69.629 temperature=4.810 | | Etotal =439.073 grad(E)=0.691 E(BOND)=83.714 E(ANGL)=63.294 | | E(DIHE)=97.055 E(IMPR)=18.371 E(VDW )=92.908 E(ELEC)=341.492 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=9.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2023.908 E(kin)=7278.107 temperature=502.816 | | Etotal =-9302.015 grad(E)=34.658 E(BOND)=2328.479 E(ANGL)=1944.340 | | E(DIHE)=1548.593 E(IMPR)=153.261 E(VDW )=753.059 E(ELEC)=-16102.051 | | E(HARM)=0.000 E(CDIH)=17.928 E(NCS )=0.000 E(NOE )=54.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.728 E(kin)=7239.202 temperature=500.128 | | Etotal =-9280.929 grad(E)=34.931 E(BOND)=2254.193 E(ANGL)=2027.935 | | E(DIHE)=1568.638 E(IMPR)=157.284 E(VDW )=664.381 E(ELEC)=-16017.940 | | E(HARM)=0.000 E(CDIH)=16.842 E(NCS )=0.000 E(NOE )=47.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.279 E(kin)=48.641 temperature=3.360 | | Etotal =52.113 grad(E)=0.354 E(BOND)=44.552 E(ANGL)=42.731 | | E(DIHE)=14.401 E(IMPR)=5.070 E(VDW )=76.063 E(ELEC)=85.225 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1489.077 E(kin)=7250.359 temperature=500.899 | | Etotal =-8739.436 grad(E)=35.482 E(BOND)=2313.115 E(ANGL)=2044.713 | | E(DIHE)=1618.228 E(IMPR)=168.932 E(VDW )=638.557 E(ELEC)=-15586.440 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=47.951 | | 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 550 steps ----------------------- | E(kin)+E(total)=449.074 E(kin)=68.081 temperature=4.703 | | Etotal =452.579 grad(E)=0.690 E(BOND)=83.057 E(ANGL)=61.936 | | E(DIHE)=93.958 E(IMPR)=17.964 E(VDW )=91.869 E(ELEC)=353.970 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=9.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2179.126 E(kin)=7228.611 temperature=499.396 | | Etotal =-9407.737 grad(E)=34.580 E(BOND)=2294.121 E(ANGL)=1979.655 | | E(DIHE)=1498.835 E(IMPR)=165.755 E(VDW )=632.747 E(ELEC)=-16044.799 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=48.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2115.094 E(kin)=7254.051 temperature=501.154 | | Etotal =-9369.145 grad(E)=34.932 E(BOND)=2256.232 E(ANGL)=2032.862 | | E(DIHE)=1522.701 E(IMPR)=156.012 E(VDW )=662.949 E(ELEC)=-16060.771 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=45.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.006 E(kin)=41.117 temperature=2.841 | | Etotal =69.924 grad(E)=0.255 E(BOND)=46.220 E(ANGL)=34.477 | | E(DIHE)=13.779 E(IMPR)=4.341 E(VDW )=39.786 E(ELEC)=25.763 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1541.245 E(kin)=7250.667 temperature=500.920 | | Etotal =-8791.911 grad(E)=35.436 E(BOND)=2308.375 E(ANGL)=2043.725 | | E(DIHE)=1610.267 E(IMPR)=167.855 E(VDW )=640.589 E(ELEC)=-15625.967 | | E(HARM)=0.000 E(CDIH)=15.475 E(NCS )=0.000 E(NOE )=47.769 | | 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 600 steps ----------------------- | E(kin)+E(total)=463.832 E(kin)=66.262 temperature=4.578 | | Etotal =467.394 grad(E)=0.682 E(BOND)=82.151 E(ANGL)=60.217 | | E(DIHE)=93.837 E(IMPR)=17.611 E(VDW )=88.960 E(ELEC)=363.450 | | E(HARM)=0.000 E(CDIH)=4.103 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 | ------------------------------------------------------------------------------- NBONDS: found 534927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2046.682 E(kin)=7263.323 temperature=501.794 | | Etotal =-9310.005 grad(E)=34.894 E(BOND)=2323.784 E(ANGL)=1979.889 | | E(DIHE)=1535.716 E(IMPR)=185.838 E(VDW )=498.263 E(ELEC)=-15903.617 | | E(HARM)=0.000 E(CDIH)=13.324 E(NCS )=0.000 E(NOE )=56.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.074 E(kin)=7222.991 temperature=499.008 | | Etotal =-9372.065 grad(E)=34.938 E(BOND)=2244.830 E(ANGL)=2006.591 | | E(DIHE)=1518.193 E(IMPR)=169.215 E(VDW )=547.954 E(ELEC)=-15920.499 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=45.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.256 E(kin)=51.085 temperature=3.529 | | Etotal =81.720 grad(E)=0.261 E(BOND)=41.033 E(ANGL)=42.541 | | E(DIHE)=12.639 E(IMPR)=7.701 E(VDW )=35.435 E(ELEC)=52.535 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1588.001 E(kin)=7248.538 temperature=500.773 | | Etotal =-8836.539 grad(E)=35.398 E(BOND)=2303.487 E(ANGL)=2040.869 | | E(DIHE)=1603.185 E(IMPR)=167.960 E(VDW )=633.463 E(ELEC)=-15648.624 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=47.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=474.432 E(kin)=65.636 temperature=4.535 | | Etotal =475.463 grad(E)=0.672 E(BOND)=81.523 E(ANGL)=59.869 | | E(DIHE)=93.500 E(IMPR)=17.058 E(VDW )=89.504 E(ELEC)=358.199 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=8.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2216.443 E(kin)=7271.991 temperature=502.393 | | Etotal =-9488.434 grad(E)=34.990 E(BOND)=2265.581 E(ANGL)=1980.654 | | E(DIHE)=1507.815 E(IMPR)=178.502 E(VDW )=616.443 E(ELEC)=-16093.133 | | E(HARM)=0.000 E(CDIH)=13.230 E(NCS )=0.000 E(NOE )=42.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.747 E(kin)=7259.162 temperature=501.507 | | Etotal =-9361.909 grad(E)=35.043 E(BOND)=2251.281 E(ANGL)=2016.834 | | E(DIHE)=1517.764 E(IMPR)=181.605 E(VDW )=568.916 E(ELEC)=-15962.773 | | E(HARM)=0.000 E(CDIH)=17.205 E(NCS )=0.000 E(NOE )=47.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.928 E(kin)=48.011 temperature=3.317 | | Etotal =75.571 grad(E)=0.414 E(BOND)=39.120 E(ANGL)=40.666 | | E(DIHE)=10.847 E(IMPR)=5.283 E(VDW )=48.732 E(ELEC)=71.008 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=3.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1624.768 E(kin)=7249.297 temperature=500.825 | | Etotal =-8874.065 grad(E)=35.372 E(BOND)=2299.758 E(ANGL)=2039.152 | | E(DIHE)=1597.083 E(IMPR)=168.935 E(VDW )=628.853 E(ELEC)=-15671.063 | | E(HARM)=0.000 E(CDIH)=15.672 E(NCS )=0.000 E(NOE )=47.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=476.164 E(kin)=64.595 temperature=4.463 | | Etotal =478.155 grad(E)=0.663 E(BOND)=80.382 E(ANGL)=59.032 | | E(DIHE)=92.791 E(IMPR)=16.868 E(VDW )=88.796 E(ELEC)=355.032 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=8.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2202.431 E(kin)=7286.967 temperature=503.428 | | Etotal =-9489.398 grad(E)=34.927 E(BOND)=2201.671 E(ANGL)=2041.665 | | E(DIHE)=1485.125 E(IMPR)=167.604 E(VDW )=521.515 E(ELEC)=-15976.999 | | E(HARM)=0.000 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=50.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.181 E(kin)=7236.771 temperature=499.960 | | Etotal =-9462.952 grad(E)=34.803 E(BOND)=2220.194 E(ANGL)=1997.640 | | E(DIHE)=1511.686 E(IMPR)=181.743 E(VDW )=573.294 E(ELEC)=-16007.846 | | E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=47.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.732 E(kin)=42.197 temperature=2.915 | | Etotal =49.869 grad(E)=0.323 E(BOND)=42.976 E(ANGL)=40.927 | | E(DIHE)=12.443 E(IMPR)=4.990 E(VDW )=28.395 E(ELEC)=45.891 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=8.844 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1664.863 E(kin)=7248.462 temperature=500.768 | | Etotal =-8913.324 grad(E)=35.334 E(BOND)=2294.454 E(ANGL)=2036.385 | | E(DIHE)=1591.390 E(IMPR)=169.789 E(VDW )=625.149 E(ELEC)=-15693.515 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=47.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=483.915 E(kin)=63.425 temperature=4.382 | | Etotal =484.906 grad(E)=0.662 E(BOND)=80.917 E(ANGL)=58.918 | | E(DIHE)=92.197 E(IMPR)=16.656 E(VDW )=87.206 E(ELEC)=353.330 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2236.772 E(kin)=7222.003 temperature=498.940 | | Etotal =-9458.775 grad(E)=35.018 E(BOND)=2222.865 E(ANGL)=2007.127 | | E(DIHE)=1521.207 E(IMPR)=180.995 E(VDW )=528.171 E(ELEC)=-15980.630 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=42.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.325 E(kin)=7239.958 temperature=500.180 | | Etotal =-9497.283 grad(E)=34.765 E(BOND)=2220.717 E(ANGL)=2009.106 | | E(DIHE)=1520.714 E(IMPR)=173.704 E(VDW )=525.306 E(ELEC)=-16003.866 | | E(HARM)=0.000 E(CDIH)=16.629 E(NCS )=0.000 E(NOE )=40.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.897 E(kin)=42.943 temperature=2.967 | | Etotal =46.757 grad(E)=0.247 E(BOND)=29.375 E(ANGL)=25.733 | | E(DIHE)=10.249 E(IMPR)=3.827 E(VDW )=15.902 E(ELEC)=36.788 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=7.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1701.891 E(kin)=7247.930 temperature=500.731 | | Etotal =-8949.822 grad(E)=35.299 E(BOND)=2289.845 E(ANGL)=2034.680 | | E(DIHE)=1586.973 E(IMPR)=170.033 E(VDW )=618.909 E(ELEC)=-15712.912 | | E(HARM)=0.000 E(CDIH)=15.542 E(NCS )=0.000 E(NOE )=47.108 | | 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 800 steps ----------------------- | E(kin)+E(total)=490.055 E(kin)=62.377 temperature=4.309 | | Etotal =490.465 grad(E)=0.658 E(BOND)=80.690 E(ANGL)=57.787 | | E(DIHE)=90.930 E(IMPR)=16.184 E(VDW )=87.918 E(ELEC)=350.382 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2201.773 E(kin)=7247.234 temperature=500.683 | | Etotal =-9449.007 grad(E)=34.825 E(BOND)=2226.704 E(ANGL)=2029.085 | | E(DIHE)=1507.207 E(IMPR)=157.039 E(VDW )=601.970 E(ELEC)=-16023.608 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=43.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.996 E(kin)=7233.480 temperature=499.733 | | Etotal =-9486.476 grad(E)=34.796 E(BOND)=2223.793 E(ANGL)=2010.090 | | E(DIHE)=1528.666 E(IMPR)=177.232 E(VDW )=529.184 E(ELEC)=-16010.141 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=40.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.766 E(kin)=47.992 temperature=3.316 | | Etotal =61.043 grad(E)=0.211 E(BOND)=39.060 E(ANGL)=39.690 | | E(DIHE)=11.225 E(IMPR)=11.734 E(VDW )=49.161 E(ELEC)=36.066 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1734.309 E(kin)=7247.080 temperature=500.672 | | Etotal =-8981.390 grad(E)=35.269 E(BOND)=2285.960 E(ANGL)=2033.233 | | E(DIHE)=1583.543 E(IMPR)=170.457 E(VDW )=613.631 E(ELEC)=-15730.396 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=46.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=492.889 E(kin)=61.717 temperature=4.264 | | Etotal =492.513 grad(E)=0.652 E(BOND)=80.369 E(ANGL)=57.176 | | E(DIHE)=89.317 E(IMPR)=16.046 E(VDW )=88.672 E(ELEC)=347.151 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=8.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2331.138 E(kin)=7262.698 temperature=501.751 | | Etotal =-9593.836 grad(E)=34.747 E(BOND)=2196.100 E(ANGL)=2009.093 | | E(DIHE)=1510.992 E(IMPR)=183.498 E(VDW )=469.516 E(ELEC)=-16013.796 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=38.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.735 E(kin)=7253.515 temperature=501.117 | | Etotal =-9584.249 grad(E)=34.751 E(BOND)=2217.277 E(ANGL)=2021.683 | | E(DIHE)=1519.142 E(IMPR)=172.587 E(VDW )=559.491 E(ELEC)=-16135.017 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=46.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.434 E(kin)=46.462 temperature=3.210 | | Etotal =53.651 grad(E)=0.278 E(BOND)=39.017 E(ANGL)=34.375 | | E(DIHE)=7.774 E(IMPR)=7.120 E(VDW )=46.722 E(ELEC)=57.645 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=11.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1767.444 E(kin)=7247.438 temperature=500.697 | | Etotal =-9014.882 grad(E)=35.240 E(BOND)=2282.144 E(ANGL)=2032.592 | | E(DIHE)=1579.965 E(IMPR)=170.575 E(VDW )=610.623 E(ELEC)=-15752.875 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=46.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=498.275 E(kin)=60.988 temperature=4.213 | | Etotal =498.320 grad(E)=0.648 E(BOND)=80.202 E(ANGL)=56.215 | | E(DIHE)=88.064 E(IMPR)=15.691 E(VDW )=87.755 E(ELEC)=350.133 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2314.323 E(kin)=7247.013 temperature=500.668 | | Etotal =-9561.336 grad(E)=35.189 E(BOND)=2256.943 E(ANGL)=1991.826 | | E(DIHE)=1494.008 E(IMPR)=162.112 E(VDW )=601.698 E(ELEC)=-16149.009 | | E(HARM)=0.000 E(CDIH)=26.585 E(NCS )=0.000 E(NOE )=54.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2355.299 E(kin)=7235.901 temperature=499.900 | | Etotal =-9591.200 grad(E)=34.781 E(BOND)=2220.574 E(ANGL)=2006.050 | | E(DIHE)=1506.368 E(IMPR)=167.540 E(VDW )=529.437 E(ELEC)=-16077.696 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=41.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.650 E(kin)=46.532 temperature=3.215 | | Etotal =50.022 grad(E)=0.173 E(BOND)=40.166 E(ANGL)=35.788 | | E(DIHE)=16.311 E(IMPR)=4.949 E(VDW )=35.214 E(ELEC)=38.872 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1798.384 E(kin)=7246.831 temperature=500.655 | | Etotal =-9045.214 grad(E)=35.216 E(BOND)=2278.903 E(ANGL)=2031.195 | | E(DIHE)=1576.092 E(IMPR)=170.415 E(VDW )=606.350 E(ELEC)=-15769.971 | | E(HARM)=0.000 E(CDIH)=15.324 E(NCS )=0.000 E(NOE )=46.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=502.476 E(kin)=60.368 temperature=4.171 | | Etotal =501.942 grad(E)=0.640 E(BOND)=79.799 E(ANGL)=55.644 | | E(DIHE)=87.357 E(IMPR)=15.330 E(VDW )=87.690 E(ELEC)=348.542 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2323.153 E(kin)=7293.150 temperature=503.855 | | Etotal =-9616.302 grad(E)=34.849 E(BOND)=2196.073 E(ANGL)=2011.097 | | E(DIHE)=1503.797 E(IMPR)=162.700 E(VDW )=466.954 E(ELEC)=-16025.444 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=47.568 | | 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)=-2307.832 E(kin)=7239.392 temperature=500.141 | | Etotal =-9547.223 grad(E)=34.825 E(BOND)=2224.559 E(ANGL)=2007.046 | | E(DIHE)=1489.746 E(IMPR)=161.025 E(VDW )=504.472 E(ELEC)=-16001.245 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=50.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.579 E(kin)=63.464 temperature=4.384 | | Etotal =85.402 grad(E)=0.256 E(BOND)=32.761 E(ANGL)=45.800 | | E(DIHE)=9.185 E(IMPR)=6.781 E(VDW )=51.140 E(ELEC)=94.248 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1823.856 E(kin)=7246.459 temperature=500.629 | | Etotal =-9070.315 grad(E)=35.197 E(BOND)=2276.186 E(ANGL)=2029.987 | | E(DIHE)=1571.774 E(IMPR)=169.946 E(VDW )=601.256 E(ELEC)=-15781.535 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=46.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=502.389 E(kin)=60.549 temperature=4.183 | | Etotal =501.681 grad(E)=0.632 E(BOND)=79.015 E(ANGL)=55.444 | | E(DIHE)=87.224 E(IMPR)=15.157 E(VDW )=89.044 E(ELEC)=344.082 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2375.933 E(kin)=7237.435 temperature=500.006 | | Etotal =-9613.367 grad(E)=34.771 E(BOND)=2218.251 E(ANGL)=2072.240 | | E(DIHE)=1482.820 E(IMPR)=177.064 E(VDW )=504.139 E(ELEC)=-16120.696 | | E(HARM)=0.000 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=41.102 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2362.059 E(kin)=7242.175 temperature=500.333 | | Etotal =-9604.234 grad(E)=34.790 E(BOND)=2211.331 E(ANGL)=2038.615 | | E(DIHE)=1492.306 E(IMPR)=165.882 E(VDW )=459.894 E(ELEC)=-16032.453 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=45.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.781 E(kin)=41.037 temperature=2.835 | | Etotal =41.113 grad(E)=0.214 E(BOND)=35.603 E(ANGL)=34.747 | | E(DIHE)=10.524 E(IMPR)=6.583 E(VDW )=26.925 E(ELEC)=38.538 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=3.602 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1849.485 E(kin)=7246.255 temperature=500.615 | | Etotal =-9095.740 grad(E)=35.177 E(BOND)=2273.098 E(ANGL)=2030.398 | | E(DIHE)=1567.990 E(IMPR)=169.752 E(VDW )=594.525 E(ELEC)=-15793.483 | | E(HARM)=0.000 E(CDIH)=15.375 E(NCS )=0.000 E(NOE )=46.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=503.517 E(kin)=59.771 temperature=4.129 | | Etotal =502.700 grad(E)=0.625 E(BOND)=78.722 E(ANGL)=54.668 | | E(DIHE)=86.818 E(IMPR)=14.887 E(VDW )=92.153 E(ELEC)=340.118 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=8.296 | | 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 569329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2255.684 E(kin)=7241.024 temperature=500.254 | | Etotal =-9496.707 grad(E)=34.420 E(BOND)=2194.062 E(ANGL)=2041.227 | | E(DIHE)=1497.142 E(IMPR)=164.129 E(VDW )=478.499 E(ELEC)=-15951.924 | | E(HARM)=0.000 E(CDIH)=29.630 E(NCS )=0.000 E(NOE )=50.527 | | 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)=-2301.402 E(kin)=7220.885 temperature=498.863 | | Etotal =-9522.286 grad(E)=34.927 E(BOND)=2226.016 E(ANGL)=2026.947 | | E(DIHE)=1503.884 E(IMPR)=168.335 E(VDW )=572.581 E(ELEC)=-16082.361 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=46.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.006 E(kin)=33.759 temperature=2.332 | | Etotal =53.003 grad(E)=0.217 E(BOND)=43.287 E(ANGL)=41.699 | | E(DIHE)=8.590 E(IMPR)=3.877 E(VDW )=47.682 E(ELEC)=72.065 | | E(HARM)=0.000 E(CDIH)=5.308 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1870.027 E(kin)=7245.101 temperature=500.536 | | Etotal =-9115.128 grad(E)=35.166 E(BOND)=2270.958 E(ANGL)=2030.241 | | E(DIHE)=1565.076 E(IMPR)=169.688 E(VDW )=593.527 E(ELEC)=-15806.614 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=46.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=500.970 E(kin)=59.076 temperature=4.081 | | Etotal =499.242 grad(E)=0.614 E(BOND)=78.082 E(ANGL)=54.150 | | E(DIHE)=85.886 E(IMPR)=14.571 E(VDW )=90.721 E(ELEC)=338.052 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=8.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2216.387 E(kin)=7313.777 temperature=505.280 | | Etotal =-9530.164 grad(E)=34.866 E(BOND)=2249.782 E(ANGL)=2002.502 | | E(DIHE)=1503.184 E(IMPR)=165.444 E(VDW )=363.226 E(ELEC)=-15862.751 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=40.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.936 E(kin)=7236.092 temperature=499.913 | | Etotal =-9427.028 grad(E)=35.048 E(BOND)=2234.415 E(ANGL)=2020.699 | | E(DIHE)=1495.307 E(IMPR)=166.467 E(VDW )=392.676 E(ELEC)=-15799.541 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=47.026 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.429 E(kin)=48.830 temperature=3.373 | | Etotal =53.828 grad(E)=0.394 E(BOND)=37.747 E(ANGL)=39.505 | | E(DIHE)=5.423 E(IMPR)=3.753 E(VDW )=42.754 E(ELEC)=57.793 | | E(HARM)=0.000 E(CDIH)=4.108 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 1150 steps ----------------------------- | E(kin)+E(total)=-1883.979 E(kin)=7244.710 temperature=500.508 | | Etotal =-9128.689 grad(E)=35.161 E(BOND)=2269.369 E(ANGL)=2029.826 | | E(DIHE)=1562.043 E(IMPR)=169.548 E(VDW )=584.795 E(ELEC)=-15806.306 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=46.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=494.340 E(kin)=58.696 temperature=4.055 | | Etotal =492.522 grad(E)=0.607 E(BOND)=77.131 E(ANGL)=53.632 | | E(DIHE)=85.202 E(IMPR)=14.287 E(VDW )=98.131 E(ELEC)=330.844 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.071 | | 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 569269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2403.415 E(kin)=7198.267 temperature=497.300 | | Etotal =-9601.682 grad(E)=34.721 E(BOND)=2233.146 E(ANGL)=1953.679 | | E(DIHE)=1514.566 E(IMPR)=166.421 E(VDW )=469.394 E(ELEC)=-16020.286 | | E(HARM)=0.000 E(CDIH)=20.349 E(NCS )=0.000 E(NOE )=61.049 | | 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)=-2357.026 E(kin)=7256.830 temperature=501.346 | | Etotal =-9613.857 grad(E)=34.822 E(BOND)=2219.682 E(ANGL)=2033.565 | | E(DIHE)=1495.065 E(IMPR)=161.935 E(VDW )=422.090 E(ELEC)=-16008.041 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=44.414 | | 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)=45.461 E(kin)=40.745 temperature=2.815 | | Etotal =40.877 grad(E)=0.254 E(BOND)=37.837 E(ANGL)=43.147 | | E(DIHE)=12.394 E(IMPR)=6.246 E(VDW )=26.252 E(ELEC)=49.523 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=8.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1903.690 E(kin)=7245.215 temperature=500.543 | | Etotal =-9148.904 grad(E)=35.147 E(BOND)=2267.299 E(ANGL)=2029.982 | | E(DIHE)=1559.252 E(IMPR)=169.231 E(VDW )=578.015 E(ELEC)=-15814.712 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=46.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=493.165 E(kin)=58.110 temperature=4.015 | | Etotal =491.873 grad(E)=0.600 E(BOND)=76.548 E(ANGL)=53.242 | | E(DIHE)=84.513 E(IMPR)=14.127 E(VDW )=101.559 E(ELEC)=326.534 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=8.081 | | 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 569528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2311.700 E(kin)=7233.496 temperature=499.734 | | Etotal =-9545.196 grad(E)=34.365 E(BOND)=2172.696 E(ANGL)=1981.288 | | E(DIHE)=1499.376 E(IMPR)=160.313 E(VDW )=379.006 E(ELEC)=-15817.676 | | E(HARM)=0.000 E(CDIH)=20.661 E(NCS )=0.000 E(NOE )=59.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.291 E(kin)=7226.376 temperature=499.242 | | Etotal =-9551.667 grad(E)=34.780 E(BOND)=2212.857 E(ANGL)=2012.470 | | E(DIHE)=1500.209 E(IMPR)=158.765 E(VDW )=461.685 E(ELEC)=-15968.189 | | E(HARM)=0.000 E(CDIH)=16.605 E(NCS )=0.000 E(NOE )=53.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.376 E(kin)=32.463 temperature=2.243 | | Etotal =32.362 grad(E)=0.271 E(BOND)=32.179 E(ANGL)=33.705 | | E(DIHE)=10.879 E(IMPR)=4.350 E(VDW )=37.551 E(ELEC)=68.252 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=9.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1920.554 E(kin)=7244.461 temperature=500.491 | | Etotal =-9165.015 grad(E)=35.132 E(BOND)=2265.121 E(ANGL)=2029.282 | | E(DIHE)=1556.890 E(IMPR)=168.812 E(VDW )=573.362 E(ELEC)=-15820.851 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=46.829 | | 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 1250 steps ----------------------- | E(kin)+E(total)=490.235 E(kin)=57.423 temperature=3.967 | | Etotal =488.398 grad(E)=0.595 E(BOND)=76.029 E(ANGL)=52.712 | | E(DIHE)=83.638 E(IMPR)=14.019 E(VDW )=102.361 E(ELEC)=321.637 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=8.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2340.823 E(kin)=7160.019 temperature=494.658 | | Etotal =-9500.843 grad(E)=34.721 E(BOND)=2210.677 E(ANGL)=2021.250 | | E(DIHE)=1473.188 E(IMPR)=171.979 E(VDW )=421.814 E(ELEC)=-15865.885 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=51.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.632 E(kin)=7240.096 temperature=500.190 | | Etotal =-9565.729 grad(E)=34.789 E(BOND)=2211.569 E(ANGL)=1987.169 | | E(DIHE)=1473.181 E(IMPR)=167.149 E(VDW )=381.461 E(ELEC)=-15853.632 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=50.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.633 E(kin)=40.581 temperature=2.804 | | Etotal =54.554 grad(E)=0.198 E(BOND)=35.981 E(ANGL)=35.499 | | E(DIHE)=9.111 E(IMPR)=2.520 E(VDW )=18.616 E(ELEC)=46.780 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1936.134 E(kin)=7244.293 temperature=500.480 | | Etotal =-9180.427 grad(E)=35.119 E(BOND)=2263.061 E(ANGL)=2027.662 | | E(DIHE)=1553.671 E(IMPR)=168.748 E(VDW )=565.981 E(ELEC)=-15822.112 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=46.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=487.055 E(kin)=56.874 temperature=3.929 | | Etotal =485.192 grad(E)=0.588 E(BOND)=75.591 E(ANGL)=52.780 | | E(DIHE)=83.598 E(IMPR)=13.760 E(VDW )=107.005 E(ELEC)=315.587 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=8.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2176.228 E(kin)=7231.587 temperature=499.602 | | Etotal =-9407.815 grad(E)=34.892 E(BOND)=2203.566 E(ANGL)=2006.370 | | E(DIHE)=1483.372 E(IMPR)=181.972 E(VDW )=384.624 E(ELEC)=-15736.629 | | E(HARM)=0.000 E(CDIH)=21.942 E(NCS )=0.000 E(NOE )=46.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.478 E(kin)=7219.004 temperature=498.733 | | Etotal =-9462.482 grad(E)=34.848 E(BOND)=2216.145 E(ANGL)=2003.040 | | E(DIHE)=1478.593 E(IMPR)=180.415 E(VDW )=412.258 E(ELEC)=-15816.376 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=49.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.705 E(kin)=32.174 temperature=2.223 | | Etotal =44.528 grad(E)=0.238 E(BOND)=36.064 E(ANGL)=27.750 | | E(DIHE)=8.820 E(IMPR)=4.291 E(VDW )=31.620 E(ELEC)=47.536 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=9.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1947.517 E(kin)=7243.357 temperature=500.415 | | Etotal =-9190.873 grad(E)=35.109 E(BOND)=2261.324 E(ANGL)=2026.750 | | E(DIHE)=1550.890 E(IMPR)=169.180 E(VDW )=560.288 E(ELEC)=-15821.899 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=47.033 | | 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 1350 steps ----------------------- | E(kin)+E(total)=481.510 E(kin)=56.356 temperature=3.893 | | Etotal =479.169 grad(E)=0.581 E(BOND)=75.027 E(ANGL)=52.275 | | E(DIHE)=83.269 E(IMPR)=13.706 E(VDW )=109.113 E(ELEC)=309.825 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2247.687 E(kin)=7226.105 temperature=499.223 | | Etotal =-9473.792 grad(E)=35.008 E(BOND)=2182.691 E(ANGL)=2045.419 | | E(DIHE)=1461.821 E(IMPR)=158.967 E(VDW )=369.177 E(ELEC)=-15762.803 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=54.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.953 E(kin)=7246.892 temperature=500.659 | | Etotal =-9480.845 grad(E)=34.807 E(BOND)=2215.947 E(ANGL)=2011.508 | | E(DIHE)=1481.310 E(IMPR)=163.861 E(VDW )=396.250 E(ELEC)=-15808.681 | | E(HARM)=0.000 E(CDIH)=13.527 E(NCS )=0.000 E(NOE )=45.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.472 E(kin)=35.705 temperature=2.467 | | Etotal =48.945 grad(E)=0.158 E(BOND)=29.687 E(ANGL)=33.579 | | E(DIHE)=13.022 E(IMPR)=8.222 E(VDW )=31.353 E(ELEC)=56.523 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1957.747 E(kin)=7243.483 temperature=500.424 | | Etotal =-9201.229 grad(E)=35.098 E(BOND)=2259.703 E(ANGL)=2026.206 | | E(DIHE)=1548.405 E(IMPR)=168.990 E(VDW )=554.429 E(ELEC)=-15821.427 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=46.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=475.883 E(kin)=55.754 temperature=3.852 | | Etotal =473.692 grad(E)=0.574 E(BOND)=74.366 E(ANGL)=51.801 | | E(DIHE)=82.818 E(IMPR)=13.584 E(VDW )=111.545 E(ELEC)=304.439 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2249.264 E(kin)=7231.881 temperature=499.622 | | Etotal =-9481.145 grad(E)=34.779 E(BOND)=2204.200 E(ANGL)=2042.646 | | E(DIHE)=1483.313 E(IMPR)=166.220 E(VDW )=533.034 E(ELEC)=-15984.231 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=60.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.680 E(kin)=7237.146 temperature=499.986 | | Etotal =-9512.826 grad(E)=34.736 E(BOND)=2209.381 E(ANGL)=1987.889 | | E(DIHE)=1476.894 E(IMPR)=156.609 E(VDW )=404.866 E(ELEC)=-15813.671 | | E(HARM)=0.000 E(CDIH)=17.756 E(NCS )=0.000 E(NOE )=47.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.865 E(kin)=35.144 temperature=2.428 | | Etotal =35.668 grad(E)=0.196 E(BOND)=25.988 E(ANGL)=43.091 | | E(DIHE)=4.623 E(IMPR)=6.528 E(VDW )=73.616 E(ELEC)=107.213 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=7.635 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1968.710 E(kin)=7243.264 temperature=500.409 | | Etotal =-9211.974 grad(E)=35.086 E(BOND)=2257.968 E(ANGL)=2024.884 | | E(DIHE)=1545.939 E(IMPR)=168.563 E(VDW )=549.272 E(ELEC)=-15821.160 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=46.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=471.199 E(kin)=55.184 temperature=3.812 | | Etotal =468.960 grad(E)=0.569 E(BOND)=73.806 E(ANGL)=51.997 | | E(DIHE)=82.422 E(IMPR)=13.592 E(VDW )=113.776 E(ELEC)=299.809 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=8.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2372.066 E(kin)=7242.640 temperature=500.365 | | Etotal =-9614.706 grad(E)=34.561 E(BOND)=2238.519 E(ANGL)=1983.899 | | E(DIHE)=1492.300 E(IMPR)=173.080 E(VDW )=492.254 E(ELEC)=-16042.126 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=30.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.173 E(kin)=7253.220 temperature=501.096 | | Etotal =-9577.393 grad(E)=34.725 E(BOND)=2214.395 E(ANGL)=2003.450 | | E(DIHE)=1492.736 E(IMPR)=163.120 E(VDW )=483.968 E(ELEC)=-15999.860 | | E(HARM)=0.000 E(CDIH)=15.111 E(NCS )=0.000 E(NOE )=49.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.185 E(kin)=39.402 temperature=2.722 | | Etotal =51.279 grad(E)=0.365 E(BOND)=29.477 E(ANGL)=39.616 | | E(DIHE)=4.200 E(IMPR)=3.654 E(VDW )=44.364 E(ELEC)=53.345 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=9.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1980.559 E(kin)=7243.596 temperature=500.432 | | Etotal =-9224.155 grad(E)=35.074 E(BOND)=2256.515 E(ANGL)=2024.170 | | E(DIHE)=1544.166 E(IMPR)=168.382 E(VDW )=547.095 E(ELEC)=-15827.117 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=47.082 | | 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 1500 steps ----------------------- | E(kin)+E(total)=467.705 E(kin)=54.760 temperature=3.783 | | Etotal =465.814 grad(E)=0.567 E(BOND)=73.184 E(ANGL)=51.776 | | E(DIHE)=81.601 E(IMPR)=13.416 E(VDW )=112.767 E(ELEC)=296.670 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=8.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2374.255 E(kin)=7197.428 temperature=497.242 | | Etotal =-9571.683 grad(E)=34.339 E(BOND)=2209.039 E(ANGL)=1939.918 | | E(DIHE)=1517.838 E(IMPR)=168.402 E(VDW )=369.903 E(ELEC)=-15836.402 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=47.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2362.831 E(kin)=7235.416 temperature=499.866 | | Etotal =-9598.247 grad(E)=34.669 E(BOND)=2201.498 E(ANGL)=2000.313 | | E(DIHE)=1492.937 E(IMPR)=171.711 E(VDW )=448.030 E(ELEC)=-15973.352 | | E(HARM)=0.000 E(CDIH)=16.255 E(NCS )=0.000 E(NOE )=44.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.571 E(kin)=42.246 temperature=2.919 | | Etotal =44.043 grad(E)=0.319 E(BOND)=31.636 E(ANGL)=41.528 | | E(DIHE)=8.807 E(IMPR)=6.525 E(VDW )=41.125 E(ELEC)=59.063 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=8.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1992.890 E(kin)=7243.332 temperature=500.413 | | Etotal =-9236.222 grad(E)=35.060 E(BOND)=2254.741 E(ANGL)=2023.400 | | E(DIHE)=1542.513 E(IMPR)=168.489 E(VDW )=543.899 E(ELEC)=-15831.834 | | E(HARM)=0.000 E(CDIH)=15.574 E(NCS )=0.000 E(NOE )=46.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=465.040 E(kin)=54.421 temperature=3.760 | | Etotal =463.049 grad(E)=0.566 E(BOND)=72.869 E(ANGL)=51.649 | | E(DIHE)=80.798 E(IMPR)=13.263 E(VDW )=112.548 E(ELEC)=293.179 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=8.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2291.760 E(kin)=7275.655 temperature=502.646 | | Etotal =-9567.414 grad(E)=34.333 E(BOND)=2240.865 E(ANGL)=1923.438 | | E(DIHE)=1524.937 E(IMPR)=154.541 E(VDW )=538.717 E(ELEC)=-16007.048 | | E(HARM)=0.000 E(CDIH)=13.338 E(NCS )=0.000 E(NOE )=43.798 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2342.651 E(kin)=7229.301 temperature=499.444 | | Etotal =-9571.952 grad(E)=34.735 E(BOND)=2216.643 E(ANGL)=2013.250 | | E(DIHE)=1519.765 E(IMPR)=161.191 E(VDW )=431.376 E(ELEC)=-15969.476 | | E(HARM)=0.000 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=42.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.515 E(kin)=41.843 temperature=2.891 | | Etotal =51.566 grad(E)=0.295 E(BOND)=32.362 E(ANGL)=47.782 | | E(DIHE)=6.381 E(IMPR)=5.389 E(VDW )=60.226 E(ELEC)=77.018 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=6.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2003.820 E(kin)=7242.894 temperature=500.383 | | Etotal =-9246.714 grad(E)=35.050 E(BOND)=2253.550 E(ANGL)=2023.083 | | E(DIHE)=1541.802 E(IMPR)=168.261 E(VDW )=540.383 E(ELEC)=-15836.135 | | E(HARM)=0.000 E(CDIH)=15.497 E(NCS )=0.000 E(NOE )=46.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=461.771 E(kin)=54.127 temperature=3.739 | | Etotal =459.575 grad(E)=0.562 E(BOND)=72.254 E(ANGL)=51.563 | | E(DIHE)=79.632 E(IMPR)=13.150 E(VDW )=112.995 E(ELEC)=289.874 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=8.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2439.004 E(kin)=7230.840 temperature=499.550 | | Etotal =-9669.844 grad(E)=34.751 E(BOND)=2211.183 E(ANGL)=1899.738 | | E(DIHE)=1471.447 E(IMPR)=165.294 E(VDW )=383.160 E(ELEC)=-15856.160 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=43.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2356.989 E(kin)=7255.028 temperature=501.221 | | Etotal =-9612.018 grad(E)=34.718 E(BOND)=2214.640 E(ANGL)=1984.690 | | E(DIHE)=1495.507 E(IMPR)=157.817 E(VDW )=439.978 E(ELEC)=-15964.882 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=45.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.683 E(kin)=52.615 temperature=3.635 | | Etotal =75.199 grad(E)=0.481 E(BOND)=42.175 E(ANGL)=44.318 | | E(DIHE)=17.095 E(IMPR)=4.726 E(VDW )=38.886 E(ELEC)=42.087 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=2.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2014.522 E(kin)=7243.262 temperature=500.408 | | Etotal =-9257.784 grad(E)=35.040 E(BOND)=2252.371 E(ANGL)=2021.920 | | E(DIHE)=1540.399 E(IMPR)=167.945 E(VDW )=537.341 E(ELEC)=-15840.037 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=46.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=458.818 E(kin)=54.122 temperature=3.739 | | Etotal =457.058 grad(E)=0.563 E(BOND)=71.838 E(ANGL)=51.779 | | E(DIHE)=78.873 E(IMPR)=13.098 E(VDW )=112.797 E(ELEC)=286.394 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=8.096 | | 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 582468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2363.642 E(kin)=7187.135 temperature=496.531 | | Etotal =-9550.777 grad(E)=35.017 E(BOND)=2163.394 E(ANGL)=2004.898 | | E(DIHE)=1482.913 E(IMPR)=161.305 E(VDW )=408.820 E(ELEC)=-15830.142 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=43.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2401.631 E(kin)=7227.499 temperature=499.319 | | Etotal =-9629.130 grad(E)=34.667 E(BOND)=2203.686 E(ANGL)=2008.842 | | E(DIHE)=1482.798 E(IMPR)=166.029 E(VDW )=392.606 E(ELEC)=-15937.388 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=40.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.060 E(kin)=58.365 temperature=4.032 | | Etotal =63.876 grad(E)=0.478 E(BOND)=38.454 E(ANGL)=51.178 | | E(DIHE)=12.017 E(IMPR)=4.067 E(VDW )=31.590 E(ELEC)=67.096 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=3.589 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2025.908 E(kin)=7242.798 temperature=500.376 | | Etotal =-9268.706 grad(E)=35.029 E(BOND)=2250.939 E(ANGL)=2021.535 | | E(DIHE)=1538.705 E(IMPR)=167.888 E(VDW )=533.084 E(ELEC)=-15842.900 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=46.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=456.747 E(kin)=54.317 temperature=3.753 | | Etotal =454.768 grad(E)=0.564 E(BOND)=71.555 E(ANGL)=51.808 | | E(DIHE)=78.339 E(IMPR)=12.927 E(VDW )=113.913 E(ELEC)=282.864 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2339.752 E(kin)=7244.744 temperature=500.511 | | Etotal =-9584.496 grad(E)=34.907 E(BOND)=2185.191 E(ANGL)=2014.954 | | E(DIHE)=1458.882 E(IMPR)=169.377 E(VDW )=417.667 E(ELEC)=-15883.423 | | E(HARM)=0.000 E(CDIH)=14.599 E(NCS )=0.000 E(NOE )=38.258 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2353.944 E(kin)=7236.497 temperature=499.941 | | Etotal =-9590.441 grad(E)=34.713 E(BOND)=2206.771 E(ANGL)=1984.731 | | E(DIHE)=1478.579 E(IMPR)=166.059 E(VDW )=353.722 E(ELEC)=-15842.271 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=45.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.194 E(kin)=40.495 temperature=2.798 | | Etotal =44.090 grad(E)=0.361 E(BOND)=40.985 E(ANGL)=40.059 | | E(DIHE)=6.392 E(IMPR)=3.517 E(VDW )=35.757 E(ELEC)=28.717 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=7.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2035.280 E(kin)=7242.618 temperature=500.364 | | Etotal =-9277.898 grad(E)=35.020 E(BOND)=2249.677 E(ANGL)=2020.484 | | E(DIHE)=1536.987 E(IMPR)=167.836 E(VDW )=527.959 E(ELEC)=-15842.882 | | E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=46.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=453.488 E(kin)=53.981 temperature=3.729 | | Etotal =451.480 grad(E)=0.562 E(BOND)=71.246 E(ANGL)=51.873 | | E(DIHE)=77.866 E(IMPR)=12.759 E(VDW )=116.340 E(ELEC)=278.836 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=8.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2311.638 E(kin)=7226.146 temperature=499.226 | | Etotal =-9537.784 grad(E)=35.096 E(BOND)=2211.683 E(ANGL)=2009.424 | | E(DIHE)=1476.870 E(IMPR)=145.235 E(VDW )=397.641 E(ELEC)=-15839.967 | | E(HARM)=0.000 E(CDIH)=20.163 E(NCS )=0.000 E(NOE )=41.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2320.970 E(kin)=7234.302 temperature=499.789 | | Etotal =-9555.272 grad(E)=34.733 E(BOND)=2203.633 E(ANGL)=1985.723 | | E(DIHE)=1472.973 E(IMPR)=160.944 E(VDW )=372.253 E(ELEC)=-15811.473 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=44.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.934 E(kin)=39.005 temperature=2.695 | | Etotal =41.015 grad(E)=0.347 E(BOND)=33.889 E(ANGL)=33.349 | | E(DIHE)=11.808 E(IMPR)=8.258 E(VDW )=32.538 E(ELEC)=43.823 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2043.216 E(kin)=7242.387 temperature=500.348 | | Etotal =-9285.603 grad(E)=35.012 E(BOND)=2248.398 E(ANGL)=2019.518 | | E(DIHE)=1535.209 E(IMPR)=167.645 E(VDW )=523.634 E(ELEC)=-15842.009 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=46.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=449.607 E(kin)=53.639 temperature=3.706 | | Etotal =447.545 grad(E)=0.559 E(BOND)=70.881 E(ANGL)=51.765 | | E(DIHE)=77.519 E(IMPR)=12.706 E(VDW )=117.657 E(ELEC)=275.082 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2335.969 E(kin)=7230.599 temperature=499.534 | | Etotal =-9566.568 grad(E)=34.898 E(BOND)=2179.518 E(ANGL)=2029.957 | | E(DIHE)=1482.201 E(IMPR)=166.611 E(VDW )=355.151 E(ELEC)=-15836.402 | | E(HARM)=0.000 E(CDIH)=14.355 E(NCS )=0.000 E(NOE )=42.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.312 E(kin)=7239.994 temperature=500.183 | | Etotal =-9534.307 grad(E)=34.786 E(BOND)=2209.696 E(ANGL)=2018.880 | | E(DIHE)=1466.689 E(IMPR)=165.227 E(VDW )=342.353 E(ELEC)=-15787.102 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=35.899 | | 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)=40.152 E(kin)=46.540 temperature=3.215 | | Etotal =60.066 grad(E)=0.297 E(BOND)=30.744 E(ANGL)=50.117 | | E(DIHE)=8.524 E(IMPR)=7.282 E(VDW )=39.820 E(ELEC)=42.451 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=3.878 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2050.002 E(kin)=7242.322 temperature=500.344 | | Etotal =-9292.325 grad(E)=35.006 E(BOND)=2247.352 E(ANGL)=2019.501 | | E(DIHE)=1533.357 E(IMPR)=167.579 E(VDW )=518.734 E(ELEC)=-15840.525 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=46.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=445.404 E(kin)=53.461 temperature=3.693 | | Etotal =443.404 grad(E)=0.555 E(BOND)=70.380 E(ANGL)=51.721 | | E(DIHE)=77.280 E(IMPR)=12.596 E(VDW )=119.900 E(ELEC)=271.574 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2394.198 E(kin)=7212.962 temperature=498.315 | | Etotal =-9607.160 grad(E)=34.892 E(BOND)=2254.727 E(ANGL)=2020.945 | | E(DIHE)=1466.249 E(IMPR)=158.623 E(VDW )=378.555 E(ELEC)=-15941.545 | | E(HARM)=0.000 E(CDIH)=15.822 E(NCS )=0.000 E(NOE )=39.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2338.165 E(kin)=7245.335 temperature=500.552 | | Etotal =-9583.500 grad(E)=34.741 E(BOND)=2210.970 E(ANGL)=1978.617 | | E(DIHE)=1466.258 E(IMPR)=162.944 E(VDW )=361.416 E(ELEC)=-15821.110 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=43.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.620 E(kin)=51.141 temperature=3.533 | | Etotal =62.577 grad(E)=0.443 E(BOND)=33.984 E(ANGL)=41.252 | | E(DIHE)=4.879 E(IMPR)=3.334 E(VDW )=18.297 E(ELEC)=55.755 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=3.939 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2057.585 E(kin)=7242.402 temperature=500.349 | | Etotal =-9299.987 grad(E)=34.999 E(BOND)=2246.395 E(ANGL)=2018.425 | | E(DIHE)=1531.591 E(IMPR)=167.457 E(VDW )=514.594 E(ELEC)=-15840.015 | | E(HARM)=0.000 E(CDIH)=15.408 E(NCS )=0.000 E(NOE )=46.157 | | 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 1900 steps ----------------------- | E(kin)+E(total)=441.943 E(kin)=53.404 temperature=3.689 | | Etotal =440.123 grad(E)=0.554 E(BOND)=69.909 E(ANGL)=51.887 | | E(DIHE)=77.013 E(IMPR)=12.463 E(VDW )=120.999 E(ELEC)=268.148 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2210.664 E(kin)=7216.811 temperature=498.581 | | Etotal =-9427.475 grad(E)=34.969 E(BOND)=2265.335 E(ANGL)=1982.182 | | E(DIHE)=1450.082 E(IMPR)=146.736 E(VDW )=305.972 E(ELEC)=-15639.354 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=48.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2338.574 E(kin)=7214.392 temperature=498.414 | | Etotal =-9552.966 grad(E)=34.798 E(BOND)=2210.718 E(ANGL)=1999.392 | | E(DIHE)=1459.725 E(IMPR)=159.464 E(VDW )=302.020 E(ELEC)=-15743.415 | | E(HARM)=0.000 E(CDIH)=15.652 E(NCS )=0.000 E(NOE )=43.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.543 E(kin)=51.388 temperature=3.550 | | Etotal =85.365 grad(E)=0.401 E(BOND)=30.335 E(ANGL)=45.056 | | E(DIHE)=7.350 E(IMPR)=6.983 E(VDW )=39.347 E(ELEC)=105.770 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2064.790 E(kin)=7241.683 temperature=500.299 | | Etotal =-9306.474 grad(E)=34.994 E(BOND)=2245.480 E(ANGL)=2017.937 | | E(DIHE)=1529.749 E(IMPR)=167.252 E(VDW )=509.144 E(ELEC)=-15837.538 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=46.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=438.592 E(kin)=53.536 temperature=3.699 | | Etotal =436.494 grad(E)=0.551 E(BOND)=69.407 E(ANGL)=51.811 | | E(DIHE)=76.873 E(IMPR)=12.417 E(VDW )=124.233 E(ELEC)=265.668 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=7.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2314.483 E(kin)=7232.406 temperature=499.658 | | Etotal =-9546.889 grad(E)=34.586 E(BOND)=2247.570 E(ANGL)=1954.451 | | E(DIHE)=1471.665 E(IMPR)=160.281 E(VDW )=331.380 E(ELEC)=-15772.603 | | E(HARM)=0.000 E(CDIH)=19.805 E(NCS )=0.000 E(NOE )=40.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2236.318 E(kin)=7249.836 temperature=500.863 | | Etotal =-9486.154 grad(E)=34.916 E(BOND)=2219.792 E(ANGL)=2030.724 | | E(DIHE)=1477.527 E(IMPR)=148.805 E(VDW )=375.811 E(ELEC)=-15804.322 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=47.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.552 E(kin)=37.703 temperature=2.605 | | Etotal =54.566 grad(E)=0.260 E(BOND)=28.712 E(ANGL)=33.719 | | E(DIHE)=13.287 E(IMPR)=6.265 E(VDW )=34.669 E(ELEC)=51.044 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=4.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2069.079 E(kin)=7241.887 temperature=500.313 | | Etotal =-9310.966 grad(E)=34.992 E(BOND)=2244.838 E(ANGL)=2018.256 | | E(DIHE)=1528.443 E(IMPR)=166.791 E(VDW )=505.810 E(ELEC)=-15836.707 | | E(HARM)=0.000 E(CDIH)=15.484 E(NCS )=0.000 E(NOE )=46.118 | | 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)=433.936 E(kin)=53.213 temperature=3.676 | | Etotal =432.002 grad(E)=0.546 E(BOND)=68.801 E(ANGL)=51.475 | | E(DIHE)=76.371 E(IMPR)=12.634 E(VDW )=124.545 E(ELEC)=262.502 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=7.916 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4856 SELRPN: 0 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.01103 -0.02240 0.01084 ang. mom. [amu A/ps] : 200147.56064 16450.19291 8121.92964 kin. ener. [Kcal/mol] : 0.21503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 12265 exclusions, 4145 interactions(1-4) and 8120 GB exclusions NBONDS: found 585703 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)=-1109.811 E(kin)=7374.375 temperature=509.467 | | Etotal =-8484.186 grad(E)=34.118 E(BOND)=2208.292 E(ANGL)=2011.210 | | E(DIHE)=2452.776 E(IMPR)=224.394 E(VDW )=331.380 E(ELEC)=-15772.603 | | E(HARM)=0.000 E(CDIH)=19.805 E(NCS )=0.000 E(NOE )=40.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1382.921 E(kin)=7301.974 temperature=504.465 | | Etotal =-8684.894 grad(E)=34.538 E(BOND)=2241.937 E(ANGL)=1952.719 | | E(DIHE)=2288.403 E(IMPR)=210.691 E(VDW )=311.095 E(ELEC)=-15769.563 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=59.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1259.972 E(kin)=7271.422 temperature=502.354 | | Etotal =-8531.394 grad(E)=35.159 E(BOND)=2253.504 E(ANGL)=2076.652 | | E(DIHE)=2355.120 E(IMPR)=201.730 E(VDW )=317.428 E(ELEC)=-15802.629 | | E(HARM)=0.000 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=48.775 | | 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)=97.219 E(kin)=62.195 temperature=4.297 | | Etotal =111.928 grad(E)=0.663 E(BOND)=39.684 E(ANGL)=57.866 | | E(DIHE)=41.372 E(IMPR)=15.609 E(VDW )=25.275 E(ELEC)=35.186 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=5.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1398.306 E(kin)=7307.001 temperature=504.812 | | Etotal =-8705.307 grad(E)=34.814 E(BOND)=2246.267 E(ANGL)=2017.367 | | E(DIHE)=2320.036 E(IMPR)=169.398 E(VDW )=328.588 E(ELEC)=-15848.939 | | E(HARM)=0.000 E(CDIH)=16.931 E(NCS )=0.000 E(NOE )=45.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1347.618 E(kin)=7240.805 temperature=500.239 | | Etotal =-8588.423 grad(E)=35.008 E(BOND)=2240.704 E(ANGL)=2037.633 | | E(DIHE)=2319.602 E(IMPR)=195.241 E(VDW )=333.517 E(ELEC)=-15783.812 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=53.017 | | 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)=30.851 E(kin)=62.327 temperature=4.306 | | Etotal =72.542 grad(E)=0.565 E(BOND)=32.006 E(ANGL)=50.485 | | E(DIHE)=9.872 E(IMPR)=9.710 E(VDW )=36.544 E(ELEC)=50.382 | | E(HARM)=0.000 E(CDIH)=3.701 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1303.795 E(kin)=7256.113 temperature=501.296 | | Etotal =-8559.908 grad(E)=35.084 E(BOND)=2247.104 E(ANGL)=2057.143 | | E(DIHE)=2337.361 E(IMPR)=198.486 E(VDW )=325.472 E(ELEC)=-15793.220 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=50.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=84.393 E(kin)=64.115 temperature=4.429 | | Etotal =98.530 grad(E)=0.621 E(BOND)=36.614 E(ANGL)=57.699 | | E(DIHE)=34.927 E(IMPR)=13.397 E(VDW )=32.432 E(ELEC)=44.461 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=5.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1432.976 E(kin)=7256.318 temperature=501.310 | | Etotal =-8689.295 grad(E)=34.901 E(BOND)=2239.742 E(ANGL)=2013.161 | | E(DIHE)=2319.521 E(IMPR)=193.201 E(VDW )=342.566 E(ELEC)=-15853.804 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=44.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1432.238 E(kin)=7241.394 temperature=500.279 | | Etotal =-8673.631 grad(E)=34.909 E(BOND)=2228.806 E(ANGL)=2007.382 | | E(DIHE)=2312.795 E(IMPR)=191.047 E(VDW )=326.370 E(ELEC)=-15808.792 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=53.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.556 E(kin)=51.128 temperature=3.532 | | Etotal =55.205 grad(E)=0.461 E(BOND)=33.817 E(ANGL)=40.764 | | E(DIHE)=18.884 E(IMPR)=6.607 E(VDW )=26.645 E(ELEC)=33.988 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=9.018 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1346.609 E(kin)=7251.207 temperature=500.957 | | Etotal =-8597.816 grad(E)=35.025 E(BOND)=2241.005 E(ANGL)=2040.556 | | E(DIHE)=2329.172 E(IMPR)=196.006 E(VDW )=325.772 E(ELEC)=-15798.411 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=51.916 | | 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 150 steps ----------------------- | E(kin)+E(total)=92.421 E(kin)=60.498 temperature=4.180 | | Etotal =101.794 grad(E)=0.578 E(BOND)=36.733 E(ANGL)=57.651 | | E(DIHE)=32.654 E(IMPR)=12.104 E(VDW )=30.628 E(ELEC)=41.914 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1434.298 E(kin)=7195.908 temperature=497.137 | | Etotal =-8630.206 grad(E)=35.232 E(BOND)=2323.738 E(ANGL)=2031.573 | | E(DIHE)=2361.189 E(IMPR)=204.989 E(VDW )=547.686 E(ELEC)=-16153.214 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=45.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1445.671 E(kin)=7236.646 temperature=499.951 | | Etotal =-8682.317 grad(E)=34.929 E(BOND)=2235.644 E(ANGL)=2038.477 | | E(DIHE)=2323.548 E(IMPR)=207.391 E(VDW )=440.597 E(ELEC)=-15988.055 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=46.285 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.272 E(kin)=34.887 temperature=2.410 | | Etotal =39.026 grad(E)=0.208 E(BOND)=39.347 E(ANGL)=34.020 | | E(DIHE)=15.161 E(IMPR)=11.220 E(VDW )=54.919 E(ELEC)=92.364 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=7.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1371.375 E(kin)=7247.567 temperature=500.706 | | Etotal =-8618.941 grad(E)=35.001 E(BOND)=2239.665 E(ANGL)=2040.036 | | E(DIHE)=2327.766 E(IMPR)=198.852 E(VDW )=354.478 E(ELEC)=-15845.822 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=50.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.429 E(kin)=55.579 temperature=3.840 | | Etotal =97.422 grad(E)=0.513 E(BOND)=37.476 E(ANGL)=52.753 | | E(DIHE)=29.378 E(IMPR)=12.871 E(VDW )=62.687 E(ELEC)=100.964 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=7.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.01793 0.06036 -0.02748 ang. mom. [amu A/ps] : 99051.20893 145029.02295-289032.17907 kin. ener. [Kcal/mol] : 1.36939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-1712.097 E(kin)=6821.792 temperature=471.291 | | Etotal =-8533.889 grad(E)=34.768 E(BOND)=2284.940 E(ANGL)=2084.692 | | E(DIHE)=2361.189 E(IMPR)=286.984 E(VDW )=547.686 E(ELEC)=-16153.214 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=45.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2130.827 E(kin)=6853.197 temperature=473.460 | | Etotal =-8984.024 grad(E)=34.379 E(BOND)=2235.925 E(ANGL)=1917.061 | | E(DIHE)=2302.263 E(IMPR)=225.196 E(VDW )=384.603 E(ELEC)=-16105.511 | | E(HARM)=0.000 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=44.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1970.163 E(kin)=6927.736 temperature=478.610 | | Etotal =-8897.899 grad(E)=34.309 E(BOND)=2199.293 E(ANGL)=1959.465 | | E(DIHE)=2325.336 E(IMPR)=250.338 E(VDW )=405.777 E(ELEC)=-16096.055 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=44.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=161.363 E(kin)=57.317 temperature=3.960 | | Etotal =149.404 grad(E)=0.296 E(BOND)=36.033 E(ANGL)=41.448 | | E(DIHE)=20.434 E(IMPR)=20.059 E(VDW )=67.715 E(ELEC)=24.474 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1991.163 E(kin)=6931.828 temperature=478.893 | | Etotal =-8922.991 grad(E)=34.029 E(BOND)=2194.546 E(ANGL)=1929.084 | | E(DIHE)=2323.810 E(IMPR)=205.908 E(VDW )=475.530 E(ELEC)=-16127.474 | | E(HARM)=0.000 E(CDIH)=15.249 E(NCS )=0.000 E(NOE )=60.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.440 E(kin)=6859.739 temperature=473.912 | | Etotal =-8867.179 grad(E)=34.238 E(BOND)=2189.433 E(ANGL)=1960.250 | | E(DIHE)=2305.873 E(IMPR)=212.742 E(VDW )=429.716 E(ELEC)=-16032.088 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.514 E(kin)=44.208 temperature=3.054 | | Etotal =63.518 grad(E)=0.241 E(BOND)=46.057 E(ANGL)=36.819 | | E(DIHE)=11.138 E(IMPR)=5.504 E(VDW )=49.668 E(ELEC)=76.363 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=7.289 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1988.802 E(kin)=6893.737 temperature=476.261 | | Etotal =-8882.539 grad(E)=34.273 E(BOND)=2194.363 E(ANGL)=1959.858 | | E(DIHE)=2315.605 E(IMPR)=231.540 E(VDW )=417.747 E(ELEC)=-16064.072 | | E(HARM)=0.000 E(CDIH)=14.240 E(NCS )=0.000 E(NOE )=48.181 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.814 E(kin)=61.446 temperature=4.245 | | Etotal =115.819 grad(E)=0.272 E(BOND)=41.642 E(ANGL)=39.204 | | E(DIHE)=19.118 E(IMPR)=23.869 E(VDW )=60.576 E(ELEC)=65.101 | | E(HARM)=0.000 E(CDIH)=3.842 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 | ------------------------------------------------------------------------------- NBONDS: found 587532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2220.937 E(kin)=6913.199 temperature=477.606 | | Etotal =-9134.136 grad(E)=33.680 E(BOND)=2137.369 E(ANGL)=1881.445 | | E(DIHE)=2313.711 E(IMPR)=236.316 E(VDW )=384.214 E(ELEC)=-16147.544 | | E(HARM)=0.000 E(CDIH)=16.544 E(NCS )=0.000 E(NOE )=43.810 | | 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)=-2115.452 E(kin)=6902.664 temperature=476.878 | | Etotal =-9018.116 grad(E)=34.083 E(BOND)=2173.329 E(ANGL)=1934.952 | | E(DIHE)=2305.144 E(IMPR)=219.984 E(VDW )=384.827 E(ELEC)=-16101.452 | | E(HARM)=0.000 E(CDIH)=13.071 E(NCS )=0.000 E(NOE )=52.028 | | 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)=62.336 E(kin)=26.538 temperature=1.833 | | Etotal =64.309 grad(E)=0.189 E(BOND)=30.692 E(ANGL)=28.342 | | E(DIHE)=16.537 E(IMPR)=10.027 E(VDW )=34.070 E(ELEC)=39.061 | | E(HARM)=0.000 E(CDIH)=4.102 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 150 steps ----------------------------- | E(kin)+E(total)=-2031.018 E(kin)=6896.713 temperature=476.467 | | Etotal =-8927.732 grad(E)=34.210 E(BOND)=2187.352 E(ANGL)=1951.556 | | E(DIHE)=2312.118 E(IMPR)=227.688 E(VDW )=406.774 E(ELEC)=-16076.532 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=49.464 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.472 E(kin)=52.627 temperature=3.636 | | Etotal =120.025 grad(E)=0.264 E(BOND)=39.603 E(ANGL)=37.818 | | E(DIHE)=18.951 E(IMPR)=21.047 E(VDW )=55.444 E(ELEC)=60.370 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=8.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2323.835 E(kin)=6971.244 temperature=481.616 | | Etotal =-9295.079 grad(E)=33.792 E(BOND)=2173.627 E(ANGL)=1830.579 | | E(DIHE)=2317.746 E(IMPR)=219.540 E(VDW )=524.677 E(ELEC)=-16417.333 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=43.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.265 E(kin)=6890.325 temperature=476.025 | | Etotal =-9136.590 grad(E)=33.966 E(BOND)=2172.133 E(ANGL)=1913.260 | | E(DIHE)=2311.375 E(IMPR)=222.336 E(VDW )=520.766 E(ELEC)=-16334.925 | | E(HARM)=0.000 E(CDIH)=16.580 E(NCS )=0.000 E(NOE )=41.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.612 E(kin)=42.963 temperature=2.968 | | Etotal =55.950 grad(E)=0.245 E(BOND)=42.950 E(ANGL)=31.912 | | E(DIHE)=4.454 E(IMPR)=8.973 E(VDW )=49.449 E(ELEC)=74.489 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2084.830 E(kin)=6895.116 temperature=476.356 | | Etotal =-8979.946 grad(E)=34.149 E(BOND)=2183.547 E(ANGL)=1941.982 | | E(DIHE)=2311.932 E(IMPR)=226.350 E(VDW )=435.272 E(ELEC)=-16141.130 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=47.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.339 E(kin)=50.461 temperature=3.486 | | Etotal =140.592 grad(E)=0.280 E(BOND)=40.999 E(ANGL)=40.028 | | E(DIHE)=16.565 E(IMPR)=18.914 E(VDW )=73.166 E(ELEC)=128.993 | | E(HARM)=0.000 E(CDIH)=4.556 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.03904 0.07601 0.02281 ang. mom. [amu A/ps] : -11876.37662-161709.08632-156546.03821 kin. ener. [Kcal/mol] : 2.26937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-2640.018 E(kin)=6551.703 temperature=452.631 | | Etotal =-9191.721 grad(E)=33.433 E(BOND)=2136.815 E(ANGL)=1882.933 | | E(DIHE)=2317.746 E(IMPR)=307.356 E(VDW )=524.677 E(ELEC)=-16417.333 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=43.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2985.655 E(kin)=6504.470 temperature=449.368 | | Etotal =-9490.125 grad(E)=33.106 E(BOND)=2061.082 E(ANGL)=1784.638 | | E(DIHE)=2304.202 E(IMPR)=255.413 E(VDW )=390.967 E(ELEC)=-16341.870 | | E(HARM)=0.000 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=41.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.972 E(kin)=6555.394 temperature=452.886 | | Etotal =-9371.365 grad(E)=33.206 E(BOND)=2116.457 E(ANGL)=1856.687 | | E(DIHE)=2305.953 E(IMPR)=266.576 E(VDW )=498.200 E(ELEC)=-16467.597 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=39.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.055 E(kin)=30.580 temperature=2.113 | | Etotal =112.483 grad(E)=0.248 E(BOND)=41.292 E(ANGL)=42.532 | | E(DIHE)=8.871 E(IMPR)=15.334 E(VDW )=48.796 E(ELEC)=47.584 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.480 | | 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 587883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2955.235 E(kin)=6549.144 temperature=452.455 | | Etotal =-9504.378 grad(E)=32.836 E(BOND)=2062.483 E(ANGL)=1791.085 | | E(DIHE)=2300.739 E(IMPR)=262.553 E(VDW )=367.892 E(ELEC)=-16356.417 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=55.863 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2955.176 E(kin)=6510.648 temperature=449.795 | | Etotal =-9465.825 grad(E)=32.999 E(BOND)=2083.827 E(ANGL)=1801.998 | | E(DIHE)=2297.749 E(IMPR)=250.109 E(VDW )=390.398 E(ELEC)=-16349.762 | | E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=46.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.699 E(kin)=41.513 temperature=2.868 | | Etotal =42.385 grad(E)=0.200 E(BOND)=35.791 E(ANGL)=48.757 | | E(DIHE)=8.041 E(IMPR)=8.012 E(VDW )=40.675 E(ELEC)=41.550 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=6.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2885.574 E(kin)=6533.021 temperature=451.341 | | Etotal =-9418.595 grad(E)=33.103 E(BOND)=2100.142 E(ANGL)=1829.343 | | E(DIHE)=2301.851 E(IMPR)=258.342 E(VDW )=444.299 E(ELEC)=-16408.679 | | E(HARM)=0.000 E(CDIH)=12.805 E(NCS )=0.000 E(NOE )=43.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.263 E(kin)=42.776 temperature=2.955 | | Etotal =97.237 grad(E)=0.248 E(BOND)=41.943 E(ANGL)=53.299 | | E(DIHE)=9.407 E(IMPR)=14.746 E(VDW )=70.165 E(ELEC)=73.936 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2971.754 E(kin)=6536.108 temperature=451.554 | | Etotal =-9507.862 grad(E)=32.928 E(BOND)=2129.864 E(ANGL)=1824.416 | | E(DIHE)=2285.825 E(IMPR)=227.406 E(VDW )=552.512 E(ELEC)=-16586.098 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=48.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2956.405 E(kin)=6515.203 temperature=450.110 | | Etotal =-9471.608 grad(E)=32.944 E(BOND)=2093.992 E(ANGL)=1808.962 | | E(DIHE)=2294.478 E(IMPR)=238.509 E(VDW )=463.974 E(ELEC)=-16441.407 | | E(HARM)=0.000 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=53.951 | | 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)=26.750 E(kin)=29.678 temperature=2.050 | | Etotal =38.940 grad(E)=0.180 E(BOND)=33.459 E(ANGL)=32.985 | | E(DIHE)=12.740 E(IMPR)=16.658 E(VDW )=54.055 E(ELEC)=68.362 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2909.184 E(kin)=6527.082 temperature=450.930 | | Etotal =-9436.266 grad(E)=33.050 E(BOND)=2098.092 E(ANGL)=1822.549 | | E(DIHE)=2299.393 E(IMPR)=251.731 E(VDW )=450.857 E(ELEC)=-16419.588 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=46.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.241 E(kin)=39.799 temperature=2.750 | | Etotal =86.217 grad(E)=0.240 E(BOND)=39.426 E(ANGL)=48.465 | | E(DIHE)=11.188 E(IMPR)=18.024 E(VDW )=65.894 E(ELEC)=73.758 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=8.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3090.861 E(kin)=6431.330 temperature=444.315 | | Etotal =-9522.191 grad(E)=32.932 E(BOND)=2135.185 E(ANGL)=1824.573 | | E(DIHE)=2291.005 E(IMPR)=256.978 E(VDW )=493.973 E(ELEC)=-16580.576 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=41.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3006.456 E(kin)=6525.901 temperature=450.849 | | Etotal =-9532.357 grad(E)=32.882 E(BOND)=2099.428 E(ANGL)=1789.976 | | E(DIHE)=2293.512 E(IMPR)=233.762 E(VDW )=540.874 E(ELEC)=-16544.607 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=42.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.369 E(kin)=41.786 temperature=2.887 | | Etotal =53.683 grad(E)=0.136 E(BOND)=29.654 E(ANGL)=26.114 | | E(DIHE)=8.352 E(IMPR)=14.091 E(VDW )=40.478 E(ELEC)=25.510 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2933.502 E(kin)=6526.786 temperature=450.910 | | Etotal =-9460.289 grad(E)=33.008 E(BOND)=2098.426 E(ANGL)=1814.406 | | E(DIHE)=2297.923 E(IMPR)=247.239 E(VDW )=473.361 E(ELEC)=-16450.843 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=45.860 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.346 E(kin)=40.308 temperature=2.785 | | Etotal =89.592 grad(E)=0.230 E(BOND)=37.228 E(ANGL)=46.163 | | E(DIHE)=10.854 E(IMPR)=18.810 E(VDW )=72.010 E(ELEC)=84.696 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=7.987 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.05309 0.03296 -0.03106 ang. mom. [amu A/ps] : -96826.06860 83970.42834 -14352.49393 kin. ener. [Kcal/mol] : 1.41292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-3220.774 E(kin)=6183.252 temperature=427.177 | | Etotal =-9404.026 grad(E)=32.633 E(BOND)=2098.940 E(ANGL)=1876.193 | | E(DIHE)=2291.005 E(IMPR)=359.769 E(VDW )=493.973 E(ELEC)=-16580.576 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=41.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3691.939 E(kin)=6132.095 temperature=423.642 | | Etotal =-9824.034 grad(E)=32.629 E(BOND)=2127.750 E(ANGL)=1743.841 | | E(DIHE)=2285.626 E(IMPR)=259.510 E(VDW )=518.301 E(ELEC)=-16825.594 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=56.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3469.724 E(kin)=6210.270 temperature=429.043 | | Etotal =-9679.994 grad(E)=32.675 E(BOND)=2090.647 E(ANGL)=1758.035 | | E(DIHE)=2288.016 E(IMPR)=282.763 E(VDW )=486.989 E(ELEC)=-16645.491 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=46.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.587 E(kin)=42.512 temperature=2.937 | | Etotal =143.226 grad(E)=0.322 E(BOND)=34.062 E(ANGL)=46.048 | | E(DIHE)=11.868 E(IMPR)=24.850 E(VDW )=15.133 E(ELEC)=73.472 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=9.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3725.171 E(kin)=6191.039 temperature=427.715 | | Etotal =-9916.210 grad(E)=32.089 E(BOND)=2038.327 E(ANGL)=1736.067 | | E(DIHE)=2292.220 E(IMPR)=243.165 E(VDW )=477.345 E(ELEC)=-16754.998 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=42.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3747.669 E(kin)=6155.698 temperature=425.273 | | Etotal =-9903.367 grad(E)=32.321 E(BOND)=2061.866 E(ANGL)=1711.647 | | E(DIHE)=2289.972 E(IMPR)=253.550 E(VDW )=497.088 E(ELEC)=-16781.166 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=50.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.288 E(kin)=48.580 temperature=3.356 | | Etotal =49.219 grad(E)=0.258 E(BOND)=37.416 E(ANGL)=33.510 | | E(DIHE)=5.093 E(IMPR)=12.062 E(VDW )=21.130 E(ELEC)=46.463 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3608.696 E(kin)=6182.984 temperature=427.158 | | Etotal =-9791.680 grad(E)=32.498 E(BOND)=2076.256 E(ANGL)=1734.841 | | E(DIHE)=2288.994 E(IMPR)=268.156 E(VDW )=492.038 E(ELEC)=-16713.329 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=48.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.440 E(kin)=53.180 temperature=3.674 | | Etotal =154.732 grad(E)=0.341 E(BOND)=38.564 E(ANGL)=46.471 | | E(DIHE)=9.184 E(IMPR)=24.389 E(VDW )=19.059 E(ELEC)=91.544 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=7.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3897.886 E(kin)=6185.240 temperature=427.314 | | Etotal =-10083.126 grad(E)=32.073 E(BOND)=2015.512 E(ANGL)=1729.100 | | E(DIHE)=2297.295 E(IMPR)=281.718 E(VDW )=450.191 E(ELEC)=-16904.873 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=33.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3791.655 E(kin)=6173.740 temperature=426.519 | | Etotal =-9965.394 grad(E)=32.298 E(BOND)=2053.265 E(ANGL)=1737.598 | | E(DIHE)=2284.019 E(IMPR)=272.193 E(VDW )=475.849 E(ELEC)=-16844.129 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=44.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.464 E(kin)=34.937 temperature=2.414 | | Etotal =60.984 grad(E)=0.165 E(BOND)=24.071 E(ANGL)=30.108 | | E(DIHE)=9.361 E(IMPR)=13.719 E(VDW )=18.157 E(ELEC)=52.015 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=7.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3669.682 E(kin)=6179.903 temperature=426.945 | | Etotal =-9849.585 grad(E)=32.431 E(BOND)=2068.593 E(ANGL)=1735.760 | | E(DIHE)=2287.336 E(IMPR)=269.502 E(VDW )=486.642 E(ELEC)=-16756.929 | | E(HARM)=0.000 E(CDIH)=12.461 E(NCS )=0.000 E(NOE )=47.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.303 E(kin)=48.076 temperature=3.321 | | Etotal =154.618 grad(E)=0.309 E(BOND)=36.084 E(ANGL)=41.756 | | E(DIHE)=9.536 E(IMPR)=21.516 E(VDW )=20.256 E(ELEC)=101.443 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3882.613 E(kin)=6186.995 temperature=427.435 | | Etotal =-10069.608 grad(E)=31.781 E(BOND)=2003.129 E(ANGL)=1748.919 | | E(DIHE)=2303.234 E(IMPR)=271.088 E(VDW )=500.257 E(ELEC)=-16956.642 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=47.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3857.074 E(kin)=6148.768 temperature=424.794 | | Etotal =-10005.842 grad(E)=32.210 E(BOND)=2055.980 E(ANGL)=1730.637 | | E(DIHE)=2284.249 E(IMPR)=272.648 E(VDW )=491.466 E(ELEC)=-16894.547 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=41.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.728 E(kin)=46.277 temperature=3.197 | | Etotal =57.736 grad(E)=0.257 E(BOND)=28.163 E(ANGL)=34.058 | | E(DIHE)=10.684 E(IMPR)=9.776 E(VDW )=29.975 E(ELEC)=65.847 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3716.530 E(kin)=6172.119 temperature=426.407 | | Etotal =-9888.649 grad(E)=32.376 E(BOND)=2065.439 E(ANGL)=1734.479 | | E(DIHE)=2286.564 E(IMPR)=270.288 E(VDW )=487.848 E(ELEC)=-16791.334 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=45.614 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.182 E(kin)=49.504 temperature=3.420 | | Etotal =152.779 grad(E)=0.312 E(BOND)=34.708 E(ANGL)=40.032 | | E(DIHE)=9.926 E(IMPR)=19.312 E(VDW )=23.167 E(ELEC)=111.144 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=7.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.04526 -0.00548 -0.00622 ang. mom. [amu A/ps] : -98517.95449 1197.58626 -88241.97144 kin. ener. [Kcal/mol] : 0.61436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-4137.580 E(kin)=5808.234 temperature=401.268 | | Etotal =-9945.814 grad(E)=31.531 E(BOND)=1969.295 E(ANGL)=1798.112 | | E(DIHE)=2303.234 E(IMPR)=379.523 E(VDW )=500.257 E(ELEC)=-16956.642 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=47.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4572.801 E(kin)=5850.392 temperature=404.181 | | Etotal =-10423.193 grad(E)=30.379 E(BOND)=1875.158 E(ANGL)=1569.554 | | E(DIHE)=2311.936 E(IMPR)=269.610 E(VDW )=517.504 E(ELEC)=-17015.659 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=36.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4416.667 E(kin)=5843.270 temperature=403.689 | | Etotal =-10259.937 grad(E)=31.101 E(BOND)=1953.109 E(ANGL)=1651.039 | | E(DIHE)=2292.651 E(IMPR)=318.812 E(VDW )=490.830 E(ELEC)=-17022.229 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=41.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.134 E(kin)=46.562 temperature=3.217 | | Etotal =110.226 grad(E)=0.333 E(BOND)=41.134 E(ANGL)=54.145 | | E(DIHE)=12.200 E(IMPR)=26.607 E(VDW )=22.457 E(ELEC)=34.557 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=4.423 | | 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 596085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4536.223 E(kin)=5844.808 temperature=403.795 | | Etotal =-10381.031 grad(E)=30.562 E(BOND)=1907.368 E(ANGL)=1577.218 | | E(DIHE)=2287.515 E(IMPR)=267.105 E(VDW )=432.755 E(ELEC)=-16924.547 | | E(HARM)=0.000 E(CDIH)=17.783 E(NCS )=0.000 E(NOE )=53.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4544.722 E(kin)=5785.816 temperature=399.719 | | Etotal =-10330.538 grad(E)=30.966 E(BOND)=1942.130 E(ANGL)=1612.666 | | E(DIHE)=2298.199 E(IMPR)=267.974 E(VDW )=511.680 E(ELEC)=-17029.051 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=51.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.586 E(kin)=42.143 temperature=2.912 | | Etotal =47.196 grad(E)=0.346 E(BOND)=48.053 E(ANGL)=39.560 | | E(DIHE)=10.017 E(IMPR)=9.173 E(VDW )=39.749 E(ELEC)=50.541 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=8.376 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4480.694 E(kin)=5814.543 temperature=401.704 | | Etotal =-10295.238 grad(E)=31.034 E(BOND)=1947.619 E(ANGL)=1631.852 | | E(DIHE)=2295.425 E(IMPR)=293.393 E(VDW )=501.255 E(ELEC)=-17025.640 | | E(HARM)=0.000 E(CDIH)=14.376 E(NCS )=0.000 E(NOE )=46.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.702 E(kin)=52.889 temperature=3.654 | | Etotal =91.841 grad(E)=0.346 E(BOND)=45.063 E(ANGL)=51.152 | | E(DIHE)=11.502 E(IMPR)=32.283 E(VDW )=33.924 E(ELEC)=43.427 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=8.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4552.133 E(kin)=5866.346 temperature=405.283 | | Etotal =-10418.479 grad(E)=30.411 E(BOND)=1888.833 E(ANGL)=1583.742 | | E(DIHE)=2299.901 E(IMPR)=255.375 E(VDW )=525.642 E(ELEC)=-17025.946 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=47.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4552.654 E(kin)=5792.031 temperature=400.149 | | Etotal =-10344.685 grad(E)=30.984 E(BOND)=1947.973 E(ANGL)=1614.379 | | E(DIHE)=2293.549 E(IMPR)=283.292 E(VDW )=499.274 E(ELEC)=-17044.623 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=48.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.646 E(kin)=43.628 temperature=3.014 | | Etotal =46.345 grad(E)=0.427 E(BOND)=40.106 E(ANGL)=38.057 | | E(DIHE)=11.778 E(IMPR)=10.611 E(VDW )=27.836 E(ELEC)=53.567 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=4.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4504.681 E(kin)=5807.039 temperature=401.185 | | Etotal =-10311.720 grad(E)=31.017 E(BOND)=1947.737 E(ANGL)=1626.028 | | E(DIHE)=2294.800 E(IMPR)=290.026 E(VDW )=500.595 E(ELEC)=-17031.967 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=47.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.875 E(kin)=51.107 temperature=3.531 | | Etotal =82.961 grad(E)=0.376 E(BOND)=43.474 E(ANGL)=47.906 | | E(DIHE)=11.628 E(IMPR)=27.477 E(VDW )=32.037 E(ELEC)=47.894 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4604.461 E(kin)=5795.607 temperature=400.396 | | Etotal =-10400.067 grad(E)=30.992 E(BOND)=1937.448 E(ANGL)=1632.550 | | E(DIHE)=2289.442 E(IMPR)=278.267 E(VDW )=590.856 E(ELEC)=-17181.900 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=43.599 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4597.226 E(kin)=5795.917 temperature=400.417 | | Etotal =-10393.144 grad(E)=30.928 E(BOND)=1945.683 E(ANGL)=1607.585 | | E(DIHE)=2303.935 E(IMPR)=271.148 E(VDW )=514.748 E(ELEC)=-17092.963 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=45.695 | | 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)=24.736 E(kin)=45.551 temperature=3.147 | | Etotal =48.929 grad(E)=0.382 E(BOND)=43.294 E(ANGL)=36.763 | | E(DIHE)=13.452 E(IMPR)=7.939 E(VDW )=52.958 E(ELEC)=58.346 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=6.102 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4527.817 E(kin)=5804.259 temperature=400.993 | | Etotal =-10332.076 grad(E)=30.995 E(BOND)=1947.224 E(ANGL)=1621.417 | | E(DIHE)=2297.083 E(IMPR)=285.307 E(VDW )=504.133 E(ELEC)=-17047.216 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=46.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.126 E(kin)=50.009 temperature=3.455 | | Etotal =83.687 grad(E)=0.379 E(BOND)=43.438 E(ANGL)=46.075 | | E(DIHE)=12.739 E(IMPR)=25.472 E(VDW )=38.839 E(ELEC)=57.175 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.02188 0.04171 0.06525 ang. mom. [amu A/ps] : 100930.11919 64834.61191 202521.79295 kin. ener. [Kcal/mol] : 1.87892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-4775.388 E(kin)=5501.249 temperature=380.060 | | Etotal =-10276.638 grad(E)=30.812 E(BOND)=1904.424 E(ANGL)=1677.696 | | E(DIHE)=2289.442 E(IMPR)=389.574 E(VDW )=590.856 E(ELEC)=-17181.900 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=43.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5315.467 E(kin)=5447.593 temperature=376.353 | | Etotal =-10763.060 grad(E)=30.464 E(BOND)=1849.417 E(ANGL)=1493.336 | | E(DIHE)=2303.541 E(IMPR)=258.986 E(VDW )=508.784 E(ELEC)=-17227.007 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=41.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5107.082 E(kin)=5494.190 temperature=379.572 | | Etotal =-10601.272 grad(E)=30.610 E(BOND)=1872.665 E(ANGL)=1557.257 | | E(DIHE)=2293.267 E(IMPR)=295.560 E(VDW )=559.342 E(ELEC)=-17233.871 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=44.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.233 E(kin)=59.695 temperature=4.124 | | Etotal =141.429 grad(E)=0.501 E(BOND)=48.657 E(ANGL)=41.488 | | E(DIHE)=6.318 E(IMPR)=28.826 E(VDW )=39.736 E(ELEC)=49.651 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5449.590 E(kin)=5433.278 temperature=375.364 | | Etotal =-10882.868 grad(E)=30.386 E(BOND)=1864.211 E(ANGL)=1530.099 | | E(DIHE)=2296.707 E(IMPR)=253.949 E(VDW )=591.856 E(ELEC)=-17478.223 | | E(HARM)=0.000 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=48.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5368.816 E(kin)=5445.069 temperature=376.178 | | Etotal =-10813.885 grad(E)=30.185 E(BOND)=1840.878 E(ANGL)=1516.388 | | E(DIHE)=2300.745 E(IMPR)=268.578 E(VDW )=509.267 E(ELEC)=-17305.922 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=45.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.139 E(kin)=40.050 temperature=2.767 | | Etotal =58.881 grad(E)=0.276 E(BOND)=40.795 E(ANGL)=31.000 | | E(DIHE)=8.215 E(IMPR)=10.500 E(VDW )=36.029 E(ELEC)=75.490 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5237.949 E(kin)=5469.630 temperature=377.875 | | Etotal =-10707.578 grad(E)=30.398 E(BOND)=1856.771 E(ANGL)=1536.823 | | E(DIHE)=2297.006 E(IMPR)=282.069 E(VDW )=534.304 E(ELEC)=-17269.897 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=45.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.624 E(kin)=56.453 temperature=3.900 | | Etotal =151.775 grad(E)=0.457 E(BOND)=47.629 E(ANGL)=41.937 | | E(DIHE)=8.227 E(IMPR)=25.546 E(VDW )=45.447 E(ELEC)=73.347 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5537.939 E(kin)=5477.524 temperature=378.421 | | Etotal =-11015.463 grad(E)=29.625 E(BOND)=1756.837 E(ANGL)=1505.110 | | E(DIHE)=2296.832 E(IMPR)=265.228 E(VDW )=700.831 E(ELEC)=-17587.092 | | E(HARM)=0.000 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=32.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5514.243 E(kin)=5438.033 temperature=375.692 | | Etotal =-10952.276 grad(E)=29.979 E(BOND)=1827.681 E(ANGL)=1506.359 | | E(DIHE)=2307.148 E(IMPR)=258.338 E(VDW )=680.952 E(ELEC)=-17588.073 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=42.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.472 E(kin)=34.073 temperature=2.354 | | Etotal =33.166 grad(E)=0.156 E(BOND)=35.149 E(ANGL)=27.307 | | E(DIHE)=10.086 E(IMPR)=7.102 E(VDW )=27.758 E(ELEC)=43.332 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5330.047 E(kin)=5459.097 temperature=377.148 | | Etotal =-10789.144 grad(E)=30.258 E(BOND)=1847.075 E(ANGL)=1526.668 | | E(DIHE)=2300.387 E(IMPR)=274.159 E(VDW )=583.187 E(ELEC)=-17375.956 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=44.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.512 E(kin)=52.283 temperature=3.612 | | Etotal =170.381 grad(E)=0.431 E(BOND)=45.959 E(ANGL)=40.339 | | E(DIHE)=10.094 E(IMPR)=24.021 E(VDW )=80.080 E(ELEC)=163.430 | | E(HARM)=0.000 E(CDIH)=3.119 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 603270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5502.083 E(kin)=5450.315 temperature=376.541 | | Etotal =-10952.398 grad(E)=30.172 E(BOND)=1810.846 E(ANGL)=1484.182 | | E(DIHE)=2272.253 E(IMPR)=274.089 E(VDW )=692.857 E(ELEC)=-17544.984 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=48.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5530.936 E(kin)=5424.263 temperature=374.741 | | Etotal =-10955.200 grad(E)=30.017 E(BOND)=1831.545 E(ANGL)=1508.037 | | E(DIHE)=2279.424 E(IMPR)=279.609 E(VDW )=756.039 E(ELEC)=-17668.244 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=49.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.764 E(kin)=34.176 temperature=2.361 | | Etotal =35.728 grad(E)=0.143 E(BOND)=37.735 E(ANGL)=19.359 | | E(DIHE)=11.473 E(IMPR)=10.723 E(VDW )=59.641 E(ELEC)=83.098 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5380.269 E(kin)=5450.389 temperature=376.546 | | Etotal =-10830.658 grad(E)=30.198 E(BOND)=1843.192 E(ANGL)=1522.011 | | E(DIHE)=2295.146 E(IMPR)=275.521 E(VDW )=626.400 E(ELEC)=-17449.028 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=45.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.003 E(kin)=50.692 temperature=3.502 | | Etotal =165.111 grad(E)=0.394 E(BOND)=44.557 E(ANGL)=37.138 | | E(DIHE)=13.846 E(IMPR)=21.612 E(VDW )=106.306 E(ELEC)=194.363 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=6.778 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.00347 0.02926 -0.06670 ang. mom. [amu A/ps] : 84056.25044 126807.66475 -25913.12021 kin. ener. [Kcal/mol] : 1.54268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-5734.846 E(kin)=5092.989 temperature=351.855 | | Etotal =-10827.835 grad(E)=30.082 E(BOND)=1782.808 E(ANGL)=1527.147 | | E(DIHE)=2272.253 E(IMPR)=383.725 E(VDW )=692.857 E(ELEC)=-17544.984 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=48.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6253.754 E(kin)=5105.806 temperature=352.740 | | Etotal =-11359.560 grad(E)=28.968 E(BOND)=1669.653 E(ANGL)=1448.820 | | E(DIHE)=2296.557 E(IMPR)=249.765 E(VDW )=634.669 E(ELEC)=-17708.783 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=43.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6037.542 E(kin)=5130.356 temperature=354.436 | | Etotal =-11167.898 grad(E)=29.112 E(BOND)=1747.029 E(ANGL)=1453.450 | | E(DIHE)=2281.480 E(IMPR)=283.271 E(VDW )=667.882 E(ELEC)=-17658.178 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=49.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.308 E(kin)=46.764 temperature=3.231 | | Etotal =139.684 grad(E)=0.426 E(BOND)=38.404 E(ANGL)=43.335 | | E(DIHE)=6.823 E(IMPR)=25.821 E(VDW )=35.989 E(ELEC)=53.603 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=2.609 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6238.664 E(kin)=5039.884 temperature=348.186 | | Etotal =-11278.548 grad(E)=28.983 E(BOND)=1763.325 E(ANGL)=1410.648 | | E(DIHE)=2309.506 E(IMPR)=278.878 E(VDW )=680.270 E(ELEC)=-17778.419 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=43.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6256.024 E(kin)=5062.708 temperature=349.763 | | Etotal =-11318.733 grad(E)=28.843 E(BOND)=1728.835 E(ANGL)=1417.206 | | E(DIHE)=2305.194 E(IMPR)=254.331 E(VDW )=664.320 E(ELEC)=-17745.811 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=46.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.099 E(kin)=34.237 temperature=2.365 | | Etotal =37.586 grad(E)=0.382 E(BOND)=26.093 E(ANGL)=36.904 | | E(DIHE)=4.830 E(IMPR)=12.047 E(VDW )=24.195 E(ELEC)=27.061 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=2.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6146.783 E(kin)=5096.532 temperature=352.099 | | Etotal =-11243.315 grad(E)=28.978 E(BOND)=1737.932 E(ANGL)=1435.328 | | E(DIHE)=2293.337 E(IMPR)=268.801 E(VDW )=666.101 E(ELEC)=-17701.994 | | E(HARM)=0.000 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=47.841 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.654 E(kin)=53.138 temperature=3.671 | | Etotal =127.082 grad(E)=0.427 E(BOND)=34.068 E(ANGL)=44.140 | | E(DIHE)=13.249 E(IMPR)=24.805 E(VDW )=30.716 E(ELEC)=61.014 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6350.739 E(kin)=5097.123 temperature=352.140 | | Etotal =-11447.862 grad(E)=28.364 E(BOND)=1707.077 E(ANGL)=1424.383 | | E(DIHE)=2272.236 E(IMPR)=244.729 E(VDW )=658.231 E(ELEC)=-17809.704 | | E(HARM)=0.000 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=47.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6306.599 E(kin)=5080.407 temperature=350.985 | | Etotal =-11387.006 grad(E)=28.729 E(BOND)=1718.110 E(ANGL)=1419.939 | | E(DIHE)=2291.008 E(IMPR)=258.104 E(VDW )=668.487 E(ELEC)=-17797.090 | | E(HARM)=0.000 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=45.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.407 E(kin)=37.928 temperature=2.620 | | Etotal =47.558 grad(E)=0.366 E(BOND)=28.590 E(ANGL)=30.420 | | E(DIHE)=11.998 E(IMPR)=12.304 E(VDW )=11.111 E(ELEC)=26.355 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6200.055 E(kin)=5091.157 temperature=351.728 | | Etotal =-11291.212 grad(E)=28.895 E(BOND)=1731.325 E(ANGL)=1430.198 | | E(DIHE)=2292.561 E(IMPR)=265.235 E(VDW )=666.896 E(ELEC)=-17733.693 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=47.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.989 E(kin)=49.190 temperature=3.398 | | Etotal =126.920 grad(E)=0.424 E(BOND)=33.668 E(ANGL)=40.743 | | E(DIHE)=12.892 E(IMPR)=22.048 E(VDW )=25.911 E(ELEC)=68.724 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6386.655 E(kin)=5066.906 temperature=350.053 | | Etotal =-11453.561 grad(E)=28.241 E(BOND)=1717.589 E(ANGL)=1418.159 | | E(DIHE)=2280.968 E(IMPR)=289.206 E(VDW )=628.220 E(ELEC)=-17851.248 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=50.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6348.529 E(kin)=5069.517 temperature=350.233 | | Etotal =-11418.046 grad(E)=28.639 E(BOND)=1714.729 E(ANGL)=1411.078 | | E(DIHE)=2276.469 E(IMPR)=267.714 E(VDW )=675.024 E(ELEC)=-17817.321 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=44.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.250 E(kin)=30.972 temperature=2.140 | | Etotal =37.965 grad(E)=0.210 E(BOND)=28.145 E(ANGL)=28.947 | | E(DIHE)=6.226 E(IMPR)=16.169 E(VDW )=19.264 E(ELEC)=32.243 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6237.173 E(kin)=5085.747 temperature=351.354 | | Etotal =-11322.921 grad(E)=28.831 E(BOND)=1727.176 E(ANGL)=1425.418 | | E(DIHE)=2288.538 E(IMPR)=265.855 E(VDW )=668.928 E(ELEC)=-17754.600 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=46.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.044 E(kin)=46.286 temperature=3.198 | | Etotal =124.331 grad(E)=0.398 E(BOND)=33.164 E(ANGL)=39.026 | | E(DIHE)=13.524 E(IMPR)=20.762 E(VDW )=24.672 E(ELEC)=71.508 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=4.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.00475 -0.03165 -0.01702 ang. mom. [amu A/ps] : -71272.66600 -98805.36165 -27535.29578 kin. ener. [Kcal/mol] : 0.38123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-6575.101 E(kin)=4747.200 temperature=327.965 | | Etotal =-11322.300 grad(E)=28.261 E(BOND)=1691.276 E(ANGL)=1460.051 | | E(DIHE)=2280.968 E(IMPR)=404.888 E(VDW )=628.220 E(ELEC)=-17851.248 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=50.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6970.703 E(kin)=4753.781 temperature=328.420 | | Etotal =-11724.484 grad(E)=28.187 E(BOND)=1696.258 E(ANGL)=1398.594 | | E(DIHE)=2295.261 E(IMPR)=223.528 E(VDW )=652.017 E(ELEC)=-18041.774 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=45.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6840.052 E(kin)=4753.813 temperature=328.422 | | Etotal =-11593.865 grad(E)=28.558 E(BOND)=1689.122 E(ANGL)=1394.099 | | E(DIHE)=2288.738 E(IMPR)=272.320 E(VDW )=664.147 E(ELEC)=-17960.304 | | E(HARM)=0.000 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=49.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.880 E(kin)=55.470 temperature=3.832 | | Etotal =123.531 grad(E)=0.521 E(BOND)=36.226 E(ANGL)=43.907 | | E(DIHE)=6.274 E(IMPR)=39.923 E(VDW )=16.789 E(ELEC)=50.845 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7156.098 E(kin)=4722.928 temperature=326.289 | | Etotal =-11879.026 grad(E)=28.331 E(BOND)=1692.372 E(ANGL)=1343.865 | | E(DIHE)=2301.234 E(IMPR)=227.011 E(VDW )=701.585 E(ELEC)=-18200.361 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=47.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7081.066 E(kin)=4727.474 temperature=326.603 | | Etotal =-11808.540 grad(E)=28.212 E(BOND)=1656.457 E(ANGL)=1354.967 | | E(DIHE)=2301.219 E(IMPR)=250.589 E(VDW )=692.738 E(ELEC)=-18121.538 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=47.302 | | 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)=57.685 E(kin)=36.901 temperature=2.549 | | Etotal =62.777 grad(E)=0.380 E(BOND)=32.966 E(ANGL)=34.405 | | E(DIHE)=7.671 E(IMPR)=14.296 E(VDW )=19.452 E(ELEC)=72.137 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=3.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6960.559 E(kin)=4740.644 temperature=327.512 | | Etotal =-11701.203 grad(E)=28.385 E(BOND)=1672.789 E(ANGL)=1374.533 | | E(DIHE)=2294.979 E(IMPR)=261.455 E(VDW )=678.443 E(ELEC)=-18040.921 | | E(HARM)=0.000 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=48.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.583 E(kin)=48.916 temperature=3.379 | | Etotal =145.333 grad(E)=0.488 E(BOND)=38.293 E(ANGL)=44.030 | | E(DIHE)=9.383 E(IMPR)=31.894 E(VDW )=23.119 E(ELEC)=101.949 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7230.830 E(kin)=4690.992 temperature=324.082 | | Etotal =-11921.822 grad(E)=28.360 E(BOND)=1661.669 E(ANGL)=1358.292 | | E(DIHE)=2283.663 E(IMPR)=225.666 E(VDW )=773.348 E(ELEC)=-18280.549 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=45.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7193.012 E(kin)=4712.988 temperature=325.602 | | Etotal =-11906.001 grad(E)=28.044 E(BOND)=1648.873 E(ANGL)=1346.615 | | E(DIHE)=2297.628 E(IMPR)=229.867 E(VDW )=753.818 E(ELEC)=-18240.400 | | E(HARM)=0.000 E(CDIH)=9.115 E(NCS )=0.000 E(NOE )=48.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.652 E(kin)=28.682 temperature=1.982 | | Etotal =33.473 grad(E)=0.285 E(BOND)=24.835 E(ANGL)=26.247 | | E(DIHE)=11.021 E(IMPR)=8.041 E(VDW )=27.186 E(ELEC)=37.066 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=4.485 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7038.043 E(kin)=4731.425 temperature=326.876 | | Etotal =-11769.469 grad(E)=28.271 E(BOND)=1664.817 E(ANGL)=1365.227 | | E(DIHE)=2295.862 E(IMPR)=250.925 E(VDW )=703.568 E(ELEC)=-18107.414 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=48.317 | | 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)=171.743 E(kin)=45.159 temperature=3.120 | | Etotal =154.192 grad(E)=0.460 E(BOND)=36.197 E(ANGL)=41.173 | | E(DIHE)=10.037 E(IMPR)=30.355 E(VDW )=43.188 E(ELEC)=127.395 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7336.948 E(kin)=4674.936 temperature=322.973 | | Etotal =-12011.884 grad(E)=28.049 E(BOND)=1620.733 E(ANGL)=1338.912 | | E(DIHE)=2284.709 E(IMPR)=234.353 E(VDW )=790.124 E(ELEC)=-18344.529 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=50.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7249.031 E(kin)=4716.885 temperature=325.871 | | Etotal =-11965.917 grad(E)=27.973 E(BOND)=1648.876 E(ANGL)=1352.302 | | E(DIHE)=2282.829 E(IMPR)=248.153 E(VDW )=776.939 E(ELEC)=-18331.297 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=46.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.222 E(kin)=34.286 temperature=2.369 | | Etotal =54.639 grad(E)=0.222 E(BOND)=36.788 E(ANGL)=28.222 | | E(DIHE)=7.711 E(IMPR)=10.780 E(VDW )=8.415 E(ELEC)=37.115 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.606 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7090.790 E(kin)=4727.790 temperature=326.624 | | Etotal =-11818.581 grad(E)=28.197 E(BOND)=1660.832 E(ANGL)=1361.996 | | E(DIHE)=2292.604 E(IMPR)=250.232 E(VDW )=721.911 E(ELEC)=-18163.385 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=47.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.389 E(kin)=43.163 temperature=2.982 | | Etotal =160.666 grad(E)=0.433 E(BOND)=36.996 E(ANGL)=38.754 | | E(DIHE)=11.058 E(IMPR)=26.862 E(VDW )=49.255 E(ELEC)=148.036 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=4.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.01738 -0.01038 -0.02436 ang. mom. [amu A/ps] :-341079.92193 -19643.72883 -88703.64994 kin. ener. [Kcal/mol] : 0.29118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-7545.850 E(kin)=4361.734 temperature=301.335 | | Etotal =-11907.583 grad(E)=28.147 E(BOND)=1595.887 E(ANGL)=1376.655 | | E(DIHE)=2284.709 E(IMPR)=325.757 E(VDW )=790.124 E(ELEC)=-18344.529 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=50.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8002.440 E(kin)=4362.108 temperature=301.361 | | Etotal =-12364.547 grad(E)=27.414 E(BOND)=1612.138 E(ANGL)=1237.403 | | E(DIHE)=2280.408 E(IMPR)=217.799 E(VDW )=809.963 E(ELEC)=-18569.325 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=41.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7817.108 E(kin)=4399.113 temperature=303.917 | | Etotal =-12216.221 grad(E)=27.209 E(BOND)=1607.979 E(ANGL)=1277.674 | | E(DIHE)=2287.393 E(IMPR)=244.854 E(VDW )=808.198 E(ELEC)=-18494.683 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=44.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.664 E(kin)=29.648 temperature=2.048 | | Etotal =122.654 grad(E)=0.334 E(BOND)=34.373 E(ANGL)=35.797 | | E(DIHE)=6.644 E(IMPR)=19.088 E(VDW )=26.777 E(ELEC)=78.254 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=5.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8071.242 E(kin)=4348.337 temperature=300.409 | | Etotal =-12419.579 grad(E)=26.497 E(BOND)=1557.844 E(ANGL)=1216.737 | | E(DIHE)=2294.462 E(IMPR)=232.497 E(VDW )=824.325 E(ELEC)=-18604.386 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=47.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8051.309 E(kin)=4348.819 temperature=300.443 | | Etotal =-12400.128 grad(E)=26.865 E(BOND)=1575.527 E(ANGL)=1230.486 | | E(DIHE)=2294.475 E(IMPR)=228.382 E(VDW )=813.387 E(ELEC)=-18600.337 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=48.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.622 E(kin)=41.700 temperature=2.881 | | Etotal =47.769 grad(E)=0.448 E(BOND)=35.579 E(ANGL)=33.013 | | E(DIHE)=8.503 E(IMPR)=7.073 E(VDW )=13.484 E(ELEC)=36.156 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7934.208 E(kin)=4373.966 temperature=302.180 | | Etotal =-12308.174 grad(E)=27.037 E(BOND)=1591.753 E(ANGL)=1254.080 | | E(DIHE)=2290.934 E(IMPR)=236.618 E(VDW )=810.792 E(ELEC)=-18547.510 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=46.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.903 E(kin)=44.061 temperature=3.044 | | Etotal =130.837 grad(E)=0.431 E(BOND)=38.561 E(ANGL)=41.741 | | E(DIHE)=8.412 E(IMPR)=16.584 E(VDW )=21.358 E(ELEC)=80.661 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8158.123 E(kin)=4364.408 temperature=301.520 | | Etotal =-12522.531 grad(E)=26.412 E(BOND)=1625.885 E(ANGL)=1210.216 | | E(DIHE)=2291.821 E(IMPR)=205.221 E(VDW )=788.552 E(ELEC)=-18703.831 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=52.186 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8106.848 E(kin)=4354.015 temperature=300.802 | | Etotal =-12460.863 grad(E)=26.801 E(BOND)=1569.380 E(ANGL)=1199.891 | | E(DIHE)=2302.720 E(IMPR)=229.302 E(VDW )=822.146 E(ELEC)=-18642.700 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=49.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.993 E(kin)=33.633 temperature=2.324 | | Etotal =52.149 grad(E)=0.417 E(BOND)=34.909 E(ANGL)=28.939 | | E(DIHE)=10.772 E(IMPR)=13.421 E(VDW )=19.156 E(ELEC)=45.367 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7991.755 E(kin)=4367.316 temperature=301.721 | | Etotal =-12359.070 grad(E)=26.958 E(BOND)=1584.295 E(ANGL)=1236.017 | | E(DIHE)=2294.863 E(IMPR)=234.179 E(VDW )=814.577 E(ELEC)=-18579.240 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=47.764 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.551 E(kin)=41.949 temperature=2.898 | | Etotal =132.286 grad(E)=0.441 E(BOND)=38.843 E(ANGL)=45.752 | | E(DIHE)=10.803 E(IMPR)=15.978 E(VDW )=21.332 E(ELEC)=83.887 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8132.122 E(kin)=4319.443 temperature=298.413 | | Etotal =-12451.565 grad(E)=26.616 E(BOND)=1605.720 E(ANGL)=1228.908 | | E(DIHE)=2291.145 E(IMPR)=231.624 E(VDW )=739.638 E(ELEC)=-18599.091 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=38.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8159.999 E(kin)=4338.012 temperature=299.696 | | Etotal =-12498.012 grad(E)=26.708 E(BOND)=1565.273 E(ANGL)=1233.790 | | E(DIHE)=2278.577 E(IMPR)=227.061 E(VDW )=813.700 E(ELEC)=-18670.525 | | E(HARM)=0.000 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=45.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.751 E(kin)=27.274 temperature=1.884 | | Etotal =36.584 grad(E)=0.230 E(BOND)=26.217 E(ANGL)=26.083 | | E(DIHE)=7.387 E(IMPR)=9.801 E(VDW )=37.550 E(ELEC)=43.421 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=3.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8033.816 E(kin)=4359.990 temperature=301.215 | | Etotal =-12393.806 grad(E)=26.896 E(BOND)=1579.540 E(ANGL)=1235.460 | | E(DIHE)=2290.791 E(IMPR)=232.400 E(VDW )=814.357 E(ELEC)=-18602.061 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=47.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.786 E(kin)=40.826 temperature=2.821 | | Etotal =130.686 grad(E)=0.413 E(BOND)=37.030 E(ANGL)=41.724 | | E(DIHE)=12.284 E(IMPR)=14.999 E(VDW )=26.343 E(ELEC)=85.508 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=5.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.01703 0.06431 0.01774 ang. mom. [amu A/ps] :-179143.67824 -24806.96360 45599.48703 kin. ener. [Kcal/mol] : 1.37555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-8427.430 E(kin)=3939.414 temperature=272.159 | | Etotal =-12366.845 grad(E)=26.729 E(BOND)=1580.990 E(ANGL)=1267.470 | | E(DIHE)=2291.145 E(IMPR)=302.513 E(VDW )=739.638 E(ELEC)=-18599.091 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=38.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8890.034 E(kin)=3960.299 temperature=273.601 | | Etotal =-12850.333 grad(E)=25.696 E(BOND)=1483.811 E(ANGL)=1150.595 | | E(DIHE)=2294.149 E(IMPR)=217.771 E(VDW )=842.278 E(ELEC)=-18893.770 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=43.141 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8733.361 E(kin)=4037.295 temperature=278.921 | | Etotal =-12770.656 grad(E)=25.624 E(BOND)=1498.699 E(ANGL)=1138.652 | | E(DIHE)=2295.267 E(IMPR)=219.779 E(VDW )=782.762 E(ELEC)=-18760.723 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=47.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.414 E(kin)=45.476 temperature=3.142 | | Etotal =117.744 grad(E)=0.329 E(BOND)=27.183 E(ANGL)=37.268 | | E(DIHE)=10.366 E(IMPR)=22.218 E(VDW )=30.579 E(ELEC)=92.858 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8979.252 E(kin)=4022.549 temperature=277.902 | | Etotal =-13001.801 grad(E)=25.382 E(BOND)=1453.435 E(ANGL)=1102.745 | | E(DIHE)=2294.232 E(IMPR)=210.822 E(VDW )=903.386 E(ELEC)=-19024.950 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=48.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8909.043 E(kin)=3993.281 temperature=275.880 | | Etotal =-12902.324 grad(E)=25.380 E(BOND)=1478.733 E(ANGL)=1109.740 | | E(DIHE)=2296.274 E(IMPR)=214.529 E(VDW )=868.171 E(ELEC)=-18924.676 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=45.511 | | 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)=31.638 E(kin)=28.780 temperature=1.988 | | Etotal =49.557 grad(E)=0.213 E(BOND)=24.922 E(ANGL)=19.822 | | E(DIHE)=8.320 E(IMPR)=10.022 E(VDW )=20.071 E(ELEC)=56.136 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8821.202 E(kin)=4015.288 temperature=277.400 | | Etotal =-12836.490 grad(E)=25.502 E(BOND)=1488.716 E(ANGL)=1124.196 | | E(DIHE)=2295.771 E(IMPR)=217.154 E(VDW )=825.467 E(ELEC)=-18842.700 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=46.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.138 E(kin)=43.960 temperature=3.037 | | Etotal =111.776 grad(E)=0.303 E(BOND)=27.923 E(ANGL)=33.165 | | E(DIHE)=9.413 E(IMPR)=17.434 E(VDW )=49.926 E(ELEC)=112.281 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9053.475 E(kin)=3961.105 temperature=273.657 | | Etotal =-13014.580 grad(E)=25.322 E(BOND)=1458.430 E(ANGL)=1120.569 | | E(DIHE)=2293.310 E(IMPR)=214.792 E(VDW )=937.128 E(ELEC)=-19084.708 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=40.071 | | 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)=-9056.480 E(kin)=3987.985 temperature=275.514 | | Etotal =-13044.466 grad(E)=25.161 E(BOND)=1464.681 E(ANGL)=1099.399 | | E(DIHE)=2284.188 E(IMPR)=214.967 E(VDW )=945.971 E(ELEC)=-19113.884 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=52.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.480 E(kin)=24.116 temperature=1.666 | | Etotal =20.316 grad(E)=0.155 E(BOND)=19.344 E(ANGL)=14.727 | | E(DIHE)=6.543 E(IMPR)=5.996 E(VDW )=13.112 E(ELEC)=27.630 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8899.628 E(kin)=4006.187 temperature=276.772 | | Etotal =-12905.815 grad(E)=25.388 E(BOND)=1480.704 E(ANGL)=1115.930 | | E(DIHE)=2291.910 E(IMPR)=216.425 E(VDW )=865.635 E(ELEC)=-18933.095 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=48.414 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.671 E(kin)=40.594 temperature=2.804 | | Etotal =134.458 grad(E)=0.308 E(BOND)=27.801 E(ANGL)=30.695 | | E(DIHE)=10.156 E(IMPR)=14.686 E(VDW )=70.328 E(ELEC)=158.119 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=4.984 | | 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 616259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9070.963 E(kin)=3949.413 temperature=272.849 | | Etotal =-13020.376 grad(E)=25.279 E(BOND)=1440.252 E(ANGL)=1130.060 | | E(DIHE)=2294.869 E(IMPR)=207.783 E(VDW )=919.070 E(ELEC)=-19070.375 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=48.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9081.062 E(kin)=3982.459 temperature=275.132 | | Etotal =-13063.521 grad(E)=25.112 E(BOND)=1464.225 E(ANGL)=1104.536 | | E(DIHE)=2290.662 E(IMPR)=213.019 E(VDW )=895.104 E(ELEC)=-19082.928 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=44.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.514 E(kin)=26.979 temperature=1.864 | | Etotal =31.832 grad(E)=0.223 E(BOND)=19.420 E(ANGL)=16.146 | | E(DIHE)=6.163 E(IMPR)=10.861 E(VDW )=19.515 E(ELEC)=14.076 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8944.987 E(kin)=4000.255 temperature=276.362 | | Etotal =-12945.241 grad(E)=25.319 E(BOND)=1476.585 E(ANGL)=1113.082 | | E(DIHE)=2291.598 E(IMPR)=215.574 E(VDW )=873.002 E(ELEC)=-18970.553 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=47.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.651 E(kin)=39.031 temperature=2.696 | | Etotal =135.926 grad(E)=0.313 E(BOND)=26.923 E(ANGL)=28.216 | | E(DIHE)=9.335 E(IMPR)=13.907 E(VDW )=62.989 E(ELEC)=151.691 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=5.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.00221 0.00286 0.00445 ang. mom. [amu A/ps] :-122160.60131 57141.48591 139623.56080 kin. ener. [Kcal/mol] : 0.00952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-9301.649 E(kin)=3639.469 temperature=251.437 | | Etotal =-12941.118 grad(E)=25.546 E(BOND)=1417.975 E(ANGL)=1167.331 | | E(DIHE)=2294.869 E(IMPR)=272.048 E(VDW )=919.070 E(ELEC)=-19070.375 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=48.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9771.773 E(kin)=3639.343 temperature=251.428 | | Etotal =-13411.117 grad(E)=24.689 E(BOND)=1423.026 E(ANGL)=1006.690 | | E(DIHE)=2282.264 E(IMPR)=205.125 E(VDW )=976.938 E(ELEC)=-19360.459 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=48.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9581.691 E(kin)=3676.498 temperature=253.995 | | Etotal =-13258.188 grad(E)=24.892 E(BOND)=1445.278 E(ANGL)=1069.813 | | E(DIHE)=2283.103 E(IMPR)=215.173 E(VDW )=931.424 E(ELEC)=-19256.019 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=46.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.979 E(kin)=29.552 temperature=2.042 | | Etotal =122.375 grad(E)=0.267 E(BOND)=19.730 E(ANGL)=38.092 | | E(DIHE)=5.292 E(IMPR)=12.413 E(VDW )=21.804 E(ELEC)=80.039 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=2.611 | | 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 620016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9947.409 E(kin)=3643.192 temperature=251.694 | | Etotal =-13590.600 grad(E)=24.360 E(BOND)=1397.486 E(ANGL)=1006.731 | | E(DIHE)=2286.861 E(IMPR)=196.111 E(VDW )=973.824 E(ELEC)=-19504.613 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=44.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9839.379 E(kin)=3639.955 temperature=251.470 | | Etotal =-13479.334 grad(E)=24.518 E(BOND)=1417.359 E(ANGL)=1024.894 | | E(DIHE)=2288.477 E(IMPR)=195.001 E(VDW )=948.487 E(ELEC)=-19411.381 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=49.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.353 E(kin)=26.278 temperature=1.815 | | Etotal =62.761 grad(E)=0.132 E(BOND)=20.793 E(ANGL)=14.929 | | E(DIHE)=5.999 E(IMPR)=6.354 E(VDW )=16.249 E(ELEC)=50.603 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=7.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9710.535 E(kin)=3658.226 temperature=252.732 | | Etotal =-13368.761 grad(E)=24.705 E(BOND)=1431.319 E(ANGL)=1047.353 | | E(DIHE)=2285.790 E(IMPR)=205.087 E(VDW )=939.956 E(ELEC)=-19333.700 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=47.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.602 E(kin)=33.403 temperature=2.308 | | Etotal =147.253 grad(E)=0.281 E(BOND)=24.610 E(ANGL)=36.625 | | E(DIHE)=6.262 E(IMPR)=14.105 E(VDW )=21.036 E(ELEC)=102.557 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=5.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9970.859 E(kin)=3583.277 temperature=247.554 | | Etotal =-13554.136 grad(E)=24.562 E(BOND)=1423.948 E(ANGL)=1026.950 | | E(DIHE)=2289.511 E(IMPR)=204.775 E(VDW )=1159.713 E(ELEC)=-19715.683 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=45.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9989.963 E(kin)=3620.192 temperature=250.105 | | Etotal =-13610.155 grad(E)=24.277 E(BOND)=1409.351 E(ANGL)=1013.828 | | E(DIHE)=2291.683 E(IMPR)=195.937 E(VDW )=1094.337 E(ELEC)=-19669.580 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=46.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.748 E(kin)=25.125 temperature=1.736 | | Etotal =32.621 grad(E)=0.163 E(BOND)=17.829 E(ANGL)=22.082 | | E(DIHE)=7.713 E(IMPR)=7.290 E(VDW )=55.478 E(ELEC)=62.091 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9803.677 E(kin)=3645.548 temperature=251.857 | | Etotal =-13449.226 grad(E)=24.562 E(BOND)=1423.996 E(ANGL)=1036.178 | | E(DIHE)=2287.754 E(IMPR)=202.037 E(VDW )=991.416 E(ELEC)=-19445.660 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=47.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.938 E(kin)=35.717 temperature=2.468 | | Etotal =166.612 grad(E)=0.320 E(BOND)=24.839 E(ANGL)=36.146 | | E(DIHE)=7.327 E(IMPR)=12.998 E(VDW )=81.347 E(ELEC)=182.666 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9992.335 E(kin)=3621.159 temperature=250.172 | | Etotal =-13613.494 grad(E)=24.156 E(BOND)=1403.424 E(ANGL)=1018.533 | | E(DIHE)=2275.193 E(IMPR)=200.972 E(VDW )=997.961 E(ELEC)=-19553.271 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=35.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10008.480 E(kin)=3622.141 temperature=250.239 | | Etotal =-13630.621 grad(E)=24.225 E(BOND)=1409.603 E(ANGL)=998.262 | | E(DIHE)=2288.020 E(IMPR)=199.351 E(VDW )=1071.022 E(ELEC)=-19642.860 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=38.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.853 E(kin)=27.800 temperature=1.921 | | Etotal =33.127 grad(E)=0.224 E(BOND)=20.355 E(ANGL)=22.488 | | E(DIHE)=9.750 E(IMPR)=8.779 E(VDW )=49.178 E(ELEC)=55.281 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9854.878 E(kin)=3639.697 temperature=251.452 | | Etotal =-13494.575 grad(E)=24.478 E(BOND)=1420.398 E(ANGL)=1026.699 | | E(DIHE)=2287.821 E(IMPR)=201.366 E(VDW )=1011.318 E(ELEC)=-19494.960 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=45.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.320 E(kin)=35.394 temperature=2.445 | | Etotal =165.117 grad(E)=0.333 E(BOND)=24.600 E(ANGL)=37.093 | | E(DIHE)=8.003 E(IMPR)=12.138 E(VDW )=82.194 E(ELEC)=181.881 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.01247 -0.00108 -0.01781 ang. mom. [amu A/ps] : -47290.85337 -57199.70465 2489.98448 kin. ener. [Kcal/mol] : 0.13752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-10248.095 E(kin)=3290.947 temperature=227.359 | | Etotal =-13539.042 grad(E)=24.601 E(BOND)=1383.044 E(ANGL)=1051.513 | | E(DIHE)=2275.193 E(IMPR)=262.825 E(VDW )=997.961 E(ELEC)=-19553.271 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=35.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10663.464 E(kin)=3295.197 temperature=227.652 | | Etotal =-13958.661 grad(E)=23.397 E(BOND)=1327.066 E(ANGL)=947.877 | | E(DIHE)=2268.691 E(IMPR)=181.080 E(VDW )=1072.994 E(ELEC)=-19816.083 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=49.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10521.853 E(kin)=3307.258 temperature=228.485 | | Etotal =-13829.111 grad(E)=23.748 E(BOND)=1337.366 E(ANGL)=972.375 | | E(DIHE)=2272.999 E(IMPR)=194.817 E(VDW )=1039.533 E(ELEC)=-19698.471 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=45.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.198 E(kin)=34.049 temperature=2.352 | | Etotal =94.598 grad(E)=0.251 E(BOND)=23.926 E(ANGL)=34.158 | | E(DIHE)=3.513 E(IMPR)=18.764 E(VDW )=32.214 E(ELEC)=77.381 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=5.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10811.136 E(kin)=3262.445 temperature=225.389 | | Etotal =-14073.582 grad(E)=23.006 E(BOND)=1297.353 E(ANGL)=923.300 | | E(DIHE)=2279.800 E(IMPR)=180.189 E(VDW )=1131.267 E(ELEC)=-19937.390 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=45.443 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10761.801 E(kin)=3273.841 temperature=226.177 | | Etotal =-14035.642 grad(E)=23.331 E(BOND)=1310.811 E(ANGL)=948.703 | | E(DIHE)=2283.886 E(IMPR)=187.857 E(VDW )=1098.092 E(ELEC)=-19918.554 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=46.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.554 E(kin)=18.950 temperature=1.309 | | Etotal =34.572 grad(E)=0.198 E(BOND)=22.564 E(ANGL)=18.788 | | E(DIHE)=5.760 E(IMPR)=7.335 E(VDW )=25.088 E(ELEC)=54.574 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10641.827 E(kin)=3290.550 temperature=227.331 | | Etotal =-13932.376 grad(E)=23.540 E(BOND)=1324.089 E(ANGL)=960.539 | | E(DIHE)=2278.442 E(IMPR)=191.337 E(VDW )=1068.812 E(ELEC)=-19808.513 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=45.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.338 E(kin)=32.224 temperature=2.226 | | Etotal =125.442 grad(E)=0.308 E(BOND)=26.778 E(ANGL)=29.999 | | E(DIHE)=7.238 E(IMPR)=14.665 E(VDW )=41.120 E(ELEC)=128.811 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10848.594 E(kin)=3288.436 temperature=227.185 | | Etotal =-14137.030 grad(E)=22.820 E(BOND)=1273.428 E(ANGL)=896.530 | | E(DIHE)=2275.977 E(IMPR)=178.478 E(VDW )=1132.248 E(ELEC)=-19953.556 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=50.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10810.347 E(kin)=3261.650 temperature=225.335 | | Etotal =-14071.998 grad(E)=23.269 E(BOND)=1315.648 E(ANGL)=925.733 | | E(DIHE)=2284.643 E(IMPR)=181.078 E(VDW )=1115.145 E(ELEC)=-19947.506 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=46.566 | | 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)=21.347 E(kin)=23.959 temperature=1.655 | | Etotal =34.304 grad(E)=0.287 E(BOND)=24.870 E(ANGL)=21.412 | | E(DIHE)=6.528 E(IMPR)=6.018 E(VDW )=10.134 E(ELEC)=28.915 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10698.000 E(kin)=3280.917 temperature=226.666 | | Etotal =-13978.917 grad(E)=23.449 E(BOND)=1321.275 E(ANGL)=948.937 | | E(DIHE)=2280.509 E(IMPR)=187.917 E(VDW )=1084.257 E(ELEC)=-19854.844 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=45.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.733 E(kin)=32.699 temperature=2.259 | | Etotal =123.348 grad(E)=0.327 E(BOND)=26.459 E(ANGL)=31.969 | | E(DIHE)=7.595 E(IMPR)=13.373 E(VDW )=40.479 E(ELEC)=125.033 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10910.561 E(kin)=3249.844 temperature=224.519 | | Etotal =-14160.405 grad(E)=23.247 E(BOND)=1300.313 E(ANGL)=939.680 | | E(DIHE)=2271.350 E(IMPR)=173.788 E(VDW )=1107.619 E(ELEC)=-20003.157 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=44.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10886.040 E(kin)=3264.652 temperature=225.542 | | Etotal =-14150.692 grad(E)=23.161 E(BOND)=1306.905 E(ANGL)=927.700 | | E(DIHE)=2278.939 E(IMPR)=178.177 E(VDW )=1102.404 E(ELEC)=-19993.704 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=42.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.497 E(kin)=22.942 temperature=1.585 | | Etotal =28.111 grad(E)=0.212 E(BOND)=17.412 E(ANGL)=16.027 | | E(DIHE)=3.855 E(IMPR)=6.889 E(VDW )=18.709 E(ELEC)=25.498 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10745.010 E(kin)=3276.850 temperature=226.385 | | Etotal =-14021.861 grad(E)=23.377 E(BOND)=1317.683 E(ANGL)=943.628 | | E(DIHE)=2280.117 E(IMPR)=185.482 E(VDW )=1088.793 E(ELEC)=-19889.559 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=45.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.305 E(kin)=31.354 temperature=2.166 | | Etotal =130.924 grad(E)=0.327 E(BOND)=25.289 E(ANGL)=30.254 | | E(DIHE)=6.887 E(IMPR)=12.798 E(VDW )=37.124 E(ELEC)=124.511 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=5.157 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.00424 0.00324 0.00231 ang. mom. [amu A/ps] : 46248.65169 -58792.14023 209678.77437 kin. ener. [Kcal/mol] : 0.00981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-11239.350 E(kin)=2892.278 temperature=199.816 | | Etotal =-14131.628 grad(E)=23.362 E(BOND)=1282.870 E(ANGL)=972.299 | | E(DIHE)=2271.350 E(IMPR)=187.391 E(VDW )=1107.619 E(ELEC)=-20003.157 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=44.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11626.734 E(kin)=2919.088 temperature=201.668 | | Etotal =-14545.822 grad(E)=22.232 E(BOND)=1208.486 E(ANGL)=845.605 | | E(DIHE)=2263.151 E(IMPR)=177.917 E(VDW )=1086.357 E(ELEC)=-20179.451 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=43.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11460.322 E(kin)=2942.740 temperature=203.302 | | Etotal =-14403.062 grad(E)=22.448 E(BOND)=1251.192 E(ANGL)=874.712 | | E(DIHE)=2275.340 E(IMPR)=177.099 E(VDW )=1051.815 E(ELEC)=-20079.918 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=40.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.760 E(kin)=23.505 temperature=1.624 | | Etotal =113.179 grad(E)=0.299 E(BOND)=21.242 E(ANGL)=33.404 | | E(DIHE)=4.740 E(IMPR)=9.539 E(VDW )=20.955 E(ELEC)=74.370 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11682.404 E(kin)=2919.800 temperature=201.718 | | Etotal =-14602.204 grad(E)=21.809 E(BOND)=1197.026 E(ANGL)=819.697 | | E(DIHE)=2267.683 E(IMPR)=171.979 E(VDW )=1219.222 E(ELEC)=-20333.561 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=50.599 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11671.021 E(kin)=2901.269 temperature=200.437 | | Etotal =-14572.290 grad(E)=22.032 E(BOND)=1236.984 E(ANGL)=838.086 | | E(DIHE)=2271.713 E(IMPR)=167.554 E(VDW )=1193.712 E(ELEC)=-20333.601 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=47.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.509 E(kin)=18.647 temperature=1.288 | | Etotal =19.016 grad(E)=0.215 E(BOND)=20.654 E(ANGL)=18.637 | | E(DIHE)=5.240 E(IMPR)=5.092 E(VDW )=47.615 E(ELEC)=55.478 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11565.671 E(kin)=2922.005 temperature=201.870 | | Etotal =-14487.676 grad(E)=22.240 E(BOND)=1244.088 E(ANGL)=856.399 | | E(DIHE)=2273.527 E(IMPR)=172.327 E(VDW )=1122.763 E(ELEC)=-20206.760 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=44.210 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.838 E(kin)=29.666 temperature=2.050 | | Etotal =117.239 grad(E)=0.333 E(BOND)=22.122 E(ANGL)=32.664 | | E(DIHE)=5.315 E(IMPR)=9.013 E(VDW )=79.917 E(ELEC)=142.804 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=4.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11751.143 E(kin)=2879.600 temperature=198.940 | | Etotal =-14630.743 grad(E)=21.719 E(BOND)=1192.056 E(ANGL)=841.433 | | E(DIHE)=2271.482 E(IMPR)=175.241 E(VDW )=1185.615 E(ELEC)=-20348.718 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=44.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11725.090 E(kin)=2902.552 temperature=200.526 | | Etotal =-14627.642 grad(E)=21.894 E(BOND)=1230.734 E(ANGL)=829.606 | | E(DIHE)=2275.821 E(IMPR)=164.152 E(VDW )=1170.195 E(ELEC)=-20353.115 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=47.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.073 E(kin)=16.372 temperature=1.131 | | Etotal =25.739 grad(E)=0.178 E(BOND)=23.533 E(ANGL)=14.885 | | E(DIHE)=5.210 E(IMPR)=8.125 E(VDW )=16.912 E(ELEC)=21.050 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11618.811 E(kin)=2915.520 temperature=201.422 | | Etotal =-14534.332 grad(E)=22.125 E(BOND)=1239.637 E(ANGL)=847.468 | | E(DIHE)=2274.291 E(IMPR)=169.602 E(VDW )=1138.574 E(ELEC)=-20255.545 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=45.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.366 E(kin)=27.571 temperature=1.905 | | Etotal =117.208 grad(E)=0.333 E(BOND)=23.462 E(ANGL)=30.736 | | E(DIHE)=5.390 E(IMPR)=9.540 E(VDW )=69.664 E(ELEC)=136.026 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=3.999 | | 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 635465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11716.509 E(kin)=2911.631 temperature=201.153 | | Etotal =-14628.141 grad(E)=21.883 E(BOND)=1228.497 E(ANGL)=854.134 | | E(DIHE)=2280.442 E(IMPR)=169.663 E(VDW )=1190.499 E(ELEC)=-20403.495 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=44.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11728.419 E(kin)=2891.936 temperature=199.793 | | Etotal =-14620.355 grad(E)=21.810 E(BOND)=1237.309 E(ANGL)=839.982 | | E(DIHE)=2273.885 E(IMPR)=165.685 E(VDW )=1205.900 E(ELEC)=-20393.178 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=44.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.806 E(kin)=22.633 temperature=1.564 | | Etotal =24.828 grad(E)=0.152 E(BOND)=23.558 E(ANGL)=21.354 | | E(DIHE)=4.458 E(IMPR)=7.583 E(VDW )=15.120 E(ELEC)=28.906 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11646.213 E(kin)=2909.624 temperature=201.014 | | Etotal =-14555.837 grad(E)=22.046 E(BOND)=1239.055 E(ANGL)=845.597 | | E(DIHE)=2274.190 E(IMPR)=168.622 E(VDW )=1155.405 E(ELEC)=-20289.953 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=45.155 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.720 E(kin)=28.328 temperature=1.957 | | Etotal =108.834 grad(E)=0.328 E(BOND)=23.508 E(ANGL)=28.862 | | E(DIHE)=5.176 E(IMPR)=9.247 E(VDW )=67.431 E(ELEC)=132.808 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=3.792 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.02622 -0.01302 0.00597 ang. mom. [amu A/ps] : 141313.21582 66437.53948 -7891.68128 kin. ener. [Kcal/mol] : 0.25894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-12125.255 E(kin)=2483.313 temperature=171.562 | | Etotal =-14608.568 grad(E)=21.962 E(BOND)=1211.007 E(ANGL)=883.033 | | E(DIHE)=2280.442 E(IMPR)=177.827 E(VDW )=1190.499 E(ELEC)=-20403.495 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=44.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12478.070 E(kin)=2541.866 temperature=175.608 | | Etotal =-15019.937 grad(E)=20.967 E(BOND)=1182.486 E(ANGL)=804.238 | | E(DIHE)=2271.996 E(IMPR)=155.021 E(VDW )=1158.759 E(ELEC)=-20638.203 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=41.247 | | 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)=-12306.312 E(kin)=2577.208 temperature=178.049 | | Etotal =-14883.520 grad(E)=21.180 E(BOND)=1195.795 E(ANGL)=794.954 | | E(DIHE)=2274.707 E(IMPR)=160.058 E(VDW )=1163.132 E(ELEC)=-20520.608 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=42.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.964 E(kin)=23.940 temperature=1.654 | | Etotal =122.435 grad(E)=0.295 E(BOND)=24.386 E(ANGL)=26.015 | | E(DIHE)=4.112 E(IMPR)=7.121 E(VDW )=14.786 E(ELEC)=73.320 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=1.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12594.794 E(kin)=2538.871 temperature=175.401 | | Etotal =-15133.665 grad(E)=20.708 E(BOND)=1180.230 E(ANGL)=739.880 | | E(DIHE)=2265.875 E(IMPR)=152.294 E(VDW )=1391.129 E(ELEC)=-20916.735 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=50.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12550.123 E(kin)=2547.230 temperature=175.978 | | Etotal =-15097.352 grad(E)=20.696 E(BOND)=1171.519 E(ANGL)=761.851 | | E(DIHE)=2270.706 E(IMPR)=152.562 E(VDW )=1259.720 E(ELEC)=-20762.811 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=43.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.962 E(kin)=14.710 temperature=1.016 | | Etotal =29.803 grad(E)=0.133 E(BOND)=17.235 E(ANGL)=19.285 | | E(DIHE)=5.621 E(IMPR)=5.638 E(VDW )=59.524 E(ELEC)=83.371 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12428.217 E(kin)=2562.219 temperature=177.014 | | Etotal =-14990.436 grad(E)=20.938 E(BOND)=1183.657 E(ANGL)=778.402 | | E(DIHE)=2272.706 E(IMPR)=156.310 E(VDW )=1211.426 E(ELEC)=-20641.710 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=42.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.355 E(kin)=24.889 temperature=1.719 | | Etotal =139.177 grad(E)=0.333 E(BOND)=24.355 E(ANGL)=28.254 | | E(DIHE)=5.316 E(IMPR)=7.436 E(VDW )=64.909 E(ELEC)=144.322 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12597.359 E(kin)=2521.100 temperature=174.173 | | Etotal =-15118.459 grad(E)=20.815 E(BOND)=1188.489 E(ANGL)=738.072 | | E(DIHE)=2261.674 E(IMPR)=161.568 E(VDW )=1341.356 E(ELEC)=-20855.397 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=39.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12618.223 E(kin)=2533.164 temperature=175.006 | | Etotal =-15151.387 grad(E)=20.562 E(BOND)=1170.080 E(ANGL)=753.593 | | E(DIHE)=2272.047 E(IMPR)=151.294 E(VDW )=1357.661 E(ELEC)=-20905.138 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=43.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.342 E(kin)=18.962 temperature=1.310 | | Etotal =25.453 grad(E)=0.153 E(BOND)=12.041 E(ANGL)=13.524 | | E(DIHE)=6.768 E(IMPR)=4.809 E(VDW )=23.322 E(ELEC)=44.745 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12491.552 E(kin)=2552.534 temperature=176.345 | | Etotal =-15044.087 grad(E)=20.813 E(BOND)=1179.132 E(ANGL)=770.133 | | E(DIHE)=2272.487 E(IMPR)=154.638 E(VDW )=1260.171 E(ELEC)=-20729.519 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=43.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.695 E(kin)=26.840 temperature=1.854 | | Etotal =137.427 grad(E)=0.336 E(BOND)=22.017 E(ANGL)=27.017 | | E(DIHE)=5.848 E(IMPR)=7.082 E(VDW )=87.990 E(ELEC)=173.131 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12578.025 E(kin)=2530.815 temperature=174.844 | | Etotal =-15108.840 grad(E)=20.770 E(BOND)=1191.653 E(ANGL)=784.981 | | E(DIHE)=2261.124 E(IMPR)=147.320 E(VDW )=1362.759 E(ELEC)=-20906.523 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=46.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12606.426 E(kin)=2530.643 temperature=174.832 | | Etotal =-15137.069 grad(E)=20.586 E(BOND)=1174.166 E(ANGL)=760.149 | | E(DIHE)=2263.853 E(IMPR)=155.227 E(VDW )=1347.324 E(ELEC)=-20887.779 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=45.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.447 E(kin)=16.066 temperature=1.110 | | Etotal =21.149 grad(E)=0.122 E(BOND)=20.219 E(ANGL)=16.831 | | E(DIHE)=3.548 E(IMPR)=4.104 E(VDW )=16.423 E(ELEC)=24.151 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12520.271 E(kin)=2547.061 temperature=175.966 | | Etotal =-15067.332 grad(E)=20.756 E(BOND)=1177.890 E(ANGL)=767.637 | | E(DIHE)=2270.328 E(IMPR)=154.785 E(VDW )=1281.959 E(ELEC)=-20769.084 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=43.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.231 E(kin)=26.357 temperature=1.821 | | Etotal =126.086 grad(E)=0.313 E(BOND)=21.688 E(ANGL)=25.238 | | E(DIHE)=6.540 E(IMPR)=6.473 E(VDW )=85.430 E(ELEC)=165.296 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.01619 -0.00355 0.02391 ang. mom. [amu A/ps] : 49448.54122 100774.11972 -48943.28700 kin. ener. [Kcal/mol] : 0.24556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-12864.746 E(kin)=2217.178 temperature=153.176 | | Etotal =-15081.924 grad(E)=20.910 E(BOND)=1182.950 E(ANGL)=813.707 | | E(DIHE)=2261.124 E(IMPR)=154.214 E(VDW )=1362.759 E(ELEC)=-20906.523 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=46.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13327.476 E(kin)=2152.769 temperature=148.726 | | Etotal =-15480.246 grad(E)=19.586 E(BOND)=1127.572 E(ANGL)=690.902 | | E(DIHE)=2265.118 E(IMPR)=151.459 E(VDW )=1275.313 E(ELEC)=-21035.386 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=39.466 | | 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)=-13158.523 E(kin)=2226.329 temperature=153.808 | | Etotal =-15384.852 grad(E)=19.737 E(BOND)=1114.555 E(ANGL)=717.193 | | E(DIHE)=2261.571 E(IMPR)=147.000 E(VDW )=1307.069 E(ELEC)=-20981.236 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=44.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.727 E(kin)=31.250 temperature=2.159 | | Etotal =112.100 grad(E)=0.343 E(BOND)=29.686 E(ANGL)=30.149 | | E(DIHE)=3.629 E(IMPR)=5.689 E(VDW )=41.847 E(ELEC)=40.820 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13377.998 E(kin)=2198.435 temperature=151.881 | | Etotal =-15576.433 grad(E)=19.129 E(BOND)=1126.665 E(ANGL)=679.744 | | E(DIHE)=2269.739 E(IMPR)=140.229 E(VDW )=1373.058 E(ELEC)=-21218.870 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=48.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13346.562 E(kin)=2178.125 temperature=150.478 | | Etotal =-15524.687 grad(E)=19.331 E(BOND)=1099.569 E(ANGL)=682.593 | | E(DIHE)=2269.839 E(IMPR)=139.868 E(VDW )=1316.192 E(ELEC)=-21078.547 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=40.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.367 E(kin)=16.158 temperature=1.116 | | Etotal =29.656 grad(E)=0.186 E(BOND)=21.870 E(ANGL)=19.389 | | E(DIHE)=2.786 E(IMPR)=6.505 E(VDW )=33.402 E(ELEC)=62.434 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=4.226 | | 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)=-13252.542 E(kin)=2202.227 temperature=152.143 | | Etotal =-15454.769 grad(E)=19.534 E(BOND)=1107.062 E(ANGL)=699.893 | | E(DIHE)=2265.705 E(IMPR)=143.434 E(VDW )=1311.631 E(ELEC)=-21029.892 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=42.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.371 E(kin)=34.637 temperature=2.393 | | Etotal =107.756 grad(E)=0.343 E(BOND)=27.128 E(ANGL)=30.688 | | E(DIHE)=5.249 E(IMPR)=7.075 E(VDW )=38.134 E(ELEC)=71.760 | | E(HARM)=0.000 E(CDIH)=1.210 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 | ------------------------------------------------------------------------------- NBONDS: found 640210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13415.335 E(kin)=2182.348 temperature=150.770 | | Etotal =-15597.682 grad(E)=19.136 E(BOND)=1122.169 E(ANGL)=659.785 | | E(DIHE)=2272.462 E(IMPR)=146.405 E(VDW )=1288.780 E(ELEC)=-21130.990 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=37.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13407.421 E(kin)=2175.421 temperature=150.291 | | Etotal =-15582.842 grad(E)=19.211 E(BOND)=1087.007 E(ANGL)=678.180 | | E(DIHE)=2269.060 E(IMPR)=138.083 E(VDW )=1322.203 E(ELEC)=-21124.214 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=40.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.574 E(kin)=15.952 temperature=1.102 | | Etotal =15.143 grad(E)=0.124 E(BOND)=26.078 E(ANGL)=13.842 | | E(DIHE)=3.595 E(IMPR)=6.392 E(VDW )=27.186 E(ELEC)=40.878 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13304.169 E(kin)=2193.292 temperature=151.526 | | Etotal =-15497.460 grad(E)=19.426 E(BOND)=1100.377 E(ANGL)=692.655 | | E(DIHE)=2266.823 E(IMPR)=141.651 E(VDW )=1315.155 E(ELEC)=-21061.332 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=41.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.263 E(kin)=32.316 temperature=2.233 | | Etotal =107.063 grad(E)=0.326 E(BOND)=28.402 E(ANGL)=28.222 | | E(DIHE)=5.018 E(IMPR)=7.304 E(VDW )=35.224 E(ELEC)=77.247 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=4.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13411.230 E(kin)=2184.128 temperature=150.893 | | Etotal =-15595.358 grad(E)=19.161 E(BOND)=1129.402 E(ANGL)=669.396 | | E(DIHE)=2286.536 E(IMPR)=131.471 E(VDW )=1346.759 E(ELEC)=-21200.681 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=37.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13407.749 E(kin)=2170.906 temperature=149.979 | | Etotal =-15578.655 grad(E)=19.198 E(BOND)=1090.370 E(ANGL)=678.591 | | E(DIHE)=2277.586 E(IMPR)=139.458 E(VDW )=1344.475 E(ELEC)=-21154.643 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=40.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.133 E(kin)=13.561 temperature=0.937 | | Etotal =14.935 grad(E)=0.140 E(BOND)=25.406 E(ANGL)=15.940 | | E(DIHE)=5.060 E(IMPR)=5.274 E(VDW )=40.164 E(ELEC)=57.166 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=2.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13330.064 E(kin)=2187.695 temperature=151.139 | | Etotal =-15517.759 grad(E)=19.369 E(BOND)=1097.875 E(ANGL)=689.139 | | E(DIHE)=2269.514 E(IMPR)=141.102 E(VDW )=1322.485 E(ELEC)=-21084.660 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=41.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.885 E(kin)=30.384 temperature=2.099 | | Etotal =99.442 grad(E)=0.308 E(BOND)=28.021 E(ANGL)=26.419 | | E(DIHE)=6.856 E(IMPR)=6.919 E(VDW )=38.665 E(ELEC)=83.215 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=3.719 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.00357 0.01596 -0.01534 ang. mom. [amu A/ps] :-180349.27638-107657.50714 -45058.52656 kin. ener. [Kcal/mol] : 0.14592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-13748.563 E(kin)=1816.483 temperature=125.494 | | Etotal =-15565.045 grad(E)=19.365 E(BOND)=1129.402 E(ANGL)=694.420 | | E(DIHE)=2286.536 E(IMPR)=136.759 E(VDW )=1346.759 E(ELEC)=-21200.681 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=37.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14166.845 E(kin)=1833.751 temperature=126.687 | | Etotal =-16000.596 grad(E)=17.635 E(BOND)=1043.289 E(ANGL)=590.731 | | E(DIHE)=2272.602 E(IMPR)=126.645 E(VDW )=1361.499 E(ELEC)=-21437.584 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=37.717 | | 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)=-13996.050 E(kin)=1860.410 temperature=128.528 | | Etotal =-15856.461 grad(E)=18.071 E(BOND)=1034.446 E(ANGL)=623.251 | | E(DIHE)=2277.690 E(IMPR)=129.910 E(VDW )=1359.936 E(ELEC)=-21323.971 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=38.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.335 E(kin)=21.324 temperature=1.473 | | Etotal =108.662 grad(E)=0.325 E(BOND)=27.272 E(ANGL)=22.822 | | E(DIHE)=4.032 E(IMPR)=4.353 E(VDW )=11.831 E(ELEC)=73.021 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=1.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14199.978 E(kin)=1813.507 temperature=125.288 | | Etotal =-16013.485 grad(E)=17.304 E(BOND)=1038.485 E(ANGL)=582.637 | | E(DIHE)=2268.713 E(IMPR)=126.356 E(VDW )=1435.137 E(ELEC)=-21514.957 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=45.924 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14184.755 E(kin)=1812.100 temperature=125.191 | | Etotal =-15996.855 grad(E)=17.645 E(BOND)=1014.622 E(ANGL)=593.038 | | E(DIHE)=2268.555 E(IMPR)=125.067 E(VDW )=1398.793 E(ELEC)=-21440.971 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=39.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.380 E(kin)=16.696 temperature=1.153 | | Etotal =18.403 grad(E)=0.248 E(BOND)=18.528 E(ANGL)=12.246 | | E(DIHE)=3.826 E(IMPR)=5.523 E(VDW )=15.087 E(ELEC)=26.429 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=4.225 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14090.403 E(kin)=1836.255 temperature=126.860 | | Etotal =-15926.658 grad(E)=17.858 E(BOND)=1024.534 E(ANGL)=608.145 | | E(DIHE)=2273.122 E(IMPR)=127.489 E(VDW )=1379.365 E(ELEC)=-21382.471 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=38.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.101 E(kin)=30.825 temperature=2.130 | | Etotal =104.884 grad(E)=0.359 E(BOND)=25.333 E(ANGL)=23.741 | | E(DIHE)=6.026 E(IMPR)=5.531 E(VDW )=23.691 E(ELEC)=80.234 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14204.404 E(kin)=1786.123 temperature=123.396 | | Etotal =-15990.526 grad(E)=17.901 E(BOND)=1040.866 E(ANGL)=599.507 | | E(DIHE)=2262.597 E(IMPR)=128.346 E(VDW )=1408.067 E(ELEC)=-21473.473 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=37.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14219.292 E(kin)=1810.128 temperature=125.055 | | Etotal =-16029.420 grad(E)=17.602 E(BOND)=1013.351 E(ANGL)=595.902 | | E(DIHE)=2273.229 E(IMPR)=124.685 E(VDW )=1406.987 E(ELEC)=-21487.853 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=40.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.518 E(kin)=19.348 temperature=1.337 | | Etotal =22.329 grad(E)=0.306 E(BOND)=22.333 E(ANGL)=14.684 | | E(DIHE)=4.265 E(IMPR)=5.258 E(VDW )=11.352 E(ELEC)=27.377 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14133.366 E(kin)=1827.546 temperature=126.258 | | Etotal =-15960.912 grad(E)=17.773 E(BOND)=1020.806 E(ANGL)=604.064 | | E(DIHE)=2273.158 E(IMPR)=126.554 E(VDW )=1388.572 E(ELEC)=-21417.598 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=39.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.882 E(kin)=30.165 temperature=2.084 | | Etotal =99.231 grad(E)=0.363 E(BOND)=24.938 E(ANGL)=21.930 | | E(DIHE)=5.502 E(IMPR)=5.600 E(VDW )=24.222 E(ELEC)=83.722 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=3.182 | | 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 644119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14185.222 E(kin)=1793.049 temperature=123.875 | | Etotal =-15978.271 grad(E)=17.970 E(BOND)=1041.878 E(ANGL)=632.681 | | E(DIHE)=2264.324 E(IMPR)=134.973 E(VDW )=1401.166 E(ELEC)=-21497.220 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=40.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14196.144 E(kin)=1807.399 temperature=124.866 | | Etotal =-16003.542 grad(E)=17.658 E(BOND)=1011.545 E(ANGL)=613.811 | | E(DIHE)=2262.599 E(IMPR)=128.890 E(VDW )=1406.041 E(ELEC)=-21469.493 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=39.308 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.165 E(kin)=14.810 temperature=1.023 | | Etotal =17.016 grad(E)=0.259 E(BOND)=22.229 E(ANGL)=13.266 | | E(DIHE)=2.701 E(IMPR)=4.440 E(VDW )=7.868 E(ELEC)=25.154 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=2.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14149.060 E(kin)=1822.509 temperature=125.910 | | Etotal =-15971.569 grad(E)=17.744 E(BOND)=1018.491 E(ANGL)=606.501 | | E(DIHE)=2270.518 E(IMPR)=127.138 E(VDW )=1392.939 E(ELEC)=-21430.572 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=39.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.056 E(kin)=28.520 temperature=1.970 | | Etotal =88.307 grad(E)=0.343 E(BOND)=24.618 E(ANGL)=20.555 | | E(DIHE)=6.740 E(IMPR)=5.428 E(VDW )=22.643 E(ELEC)=76.943 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.00456 -0.00251 -0.01839 ang. mom. [amu A/ps] : -25634.22011 72453.00704 154362.84672 kin. ener. [Kcal/mol] : 0.10597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-14499.133 E(kin)=1458.314 temperature=100.749 | | Etotal =-15957.447 grad(E)=18.098 E(BOND)=1041.878 E(ANGL)=653.505 | | E(DIHE)=2264.324 E(IMPR)=134.973 E(VDW )=1401.166 E(ELEC)=-21497.220 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=40.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14958.793 E(kin)=1477.208 temperature=102.054 | | Etotal =-16436.001 grad(E)=15.960 E(BOND)=933.212 E(ANGL)=525.576 | | E(DIHE)=2268.887 E(IMPR)=109.631 E(VDW )=1428.870 E(ELEC)=-21742.303 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=37.052 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14785.274 E(kin)=1503.582 temperature=103.877 | | Etotal =-16288.856 grad(E)=16.432 E(BOND)=941.294 E(ANGL)=556.062 | | E(DIHE)=2265.901 E(IMPR)=116.076 E(VDW )=1398.292 E(ELEC)=-21609.514 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=39.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.577 E(kin)=30.229 temperature=2.088 | | Etotal =120.104 grad(E)=0.473 E(BOND)=31.172 E(ANGL)=32.563 | | E(DIHE)=2.956 E(IMPR)=4.599 E(VDW )=24.386 E(ELEC)=90.659 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15031.572 E(kin)=1451.400 temperature=100.271 | | Etotal =-16482.971 grad(E)=15.770 E(BOND)=951.761 E(ANGL)=507.849 | | E(DIHE)=2268.674 E(IMPR)=108.979 E(VDW )=1506.179 E(ELEC)=-21869.470 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=39.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15002.001 E(kin)=1455.668 temperature=100.566 | | Etotal =-16457.669 grad(E)=15.879 E(BOND)=926.925 E(ANGL)=521.065 | | E(DIHE)=2268.655 E(IMPR)=110.527 E(VDW )=1470.906 E(ELEC)=-21797.872 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=38.096 | | 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)=16.422 E(kin)=12.549 temperature=0.867 | | Etotal =18.787 grad(E)=0.187 E(BOND)=22.960 E(ANGL)=10.601 | | E(DIHE)=2.629 E(IMPR)=4.649 E(VDW )=22.967 E(ELEC)=45.844 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=2.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14893.638 E(kin)=1479.625 temperature=102.221 | | Etotal =-16373.262 grad(E)=16.156 E(BOND)=934.110 E(ANGL)=538.564 | | E(DIHE)=2267.278 E(IMPR)=113.301 E(VDW )=1434.599 E(ELEC)=-21703.693 | | E(HARM)=0.000 E(CDIH)=4.018 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 100 steps ----------------------- | E(kin)+E(total)=147.985 E(kin)=33.310 temperature=2.301 | | Etotal =120.472 grad(E)=0.454 E(BOND)=28.303 E(ANGL)=29.876 | | E(DIHE)=3.118 E(IMPR)=5.393 E(VDW )=43.351 E(ELEC)=118.448 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15028.795 E(kin)=1463.071 temperature=101.078 | | Etotal =-16491.866 grad(E)=15.709 E(BOND)=928.006 E(ANGL)=523.694 | | E(DIHE)=2273.727 E(IMPR)=106.293 E(VDW )=1455.507 E(ELEC)=-21820.897 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=38.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15028.497 E(kin)=1447.391 temperature=99.995 | | Etotal =-16475.887 grad(E)=15.805 E(BOND)=925.037 E(ANGL)=527.152 | | E(DIHE)=2267.157 E(IMPR)=108.077 E(VDW )=1483.092 E(ELEC)=-21827.619 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=36.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.768 E(kin)=12.143 temperature=0.839 | | Etotal =14.156 grad(E)=0.125 E(BOND)=20.188 E(ANGL)=8.665 | | E(DIHE)=5.238 E(IMPR)=5.800 E(VDW )=27.666 E(ELEC)=31.180 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=2.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14938.591 E(kin)=1468.880 temperature=101.479 | | Etotal =-16407.471 grad(E)=16.039 E(BOND)=931.086 E(ANGL)=534.760 | | E(DIHE)=2267.238 E(IMPR)=111.560 E(VDW )=1450.763 E(ELEC)=-21745.001 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=37.999 | | 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)=136.627 E(kin)=31.934 temperature=2.206 | | Etotal =109.922 grad(E)=0.412 E(BOND)=26.233 E(ANGL)=25.476 | | E(DIHE)=3.953 E(IMPR)=6.055 E(VDW )=45.062 E(ELEC)=114.412 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14997.946 E(kin)=1448.207 temperature=100.051 | | Etotal =-16446.153 grad(E)=16.007 E(BOND)=945.537 E(ANGL)=558.127 | | E(DIHE)=2283.737 E(IMPR)=104.785 E(VDW )=1499.415 E(ELEC)=-21875.794 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=33.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15005.037 E(kin)=1443.502 temperature=99.726 | | Etotal =-16448.538 grad(E)=15.884 E(BOND)=926.950 E(ANGL)=528.614 | | E(DIHE)=2279.860 E(IMPR)=107.102 E(VDW )=1475.766 E(ELEC)=-21809.532 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=38.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.985 E(kin)=9.889 temperature=0.683 | | Etotal =10.501 grad(E)=0.095 E(BOND)=20.177 E(ANGL)=10.466 | | E(DIHE)=3.616 E(IMPR)=3.700 E(VDW )=13.707 E(ELEC)=27.220 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14955.202 E(kin)=1462.535 temperature=101.041 | | Etotal =-16417.738 grad(E)=16.000 E(BOND)=930.052 E(ANGL)=533.223 | | E(DIHE)=2270.393 E(IMPR)=110.445 E(VDW )=1457.014 E(ELEC)=-21761.134 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=38.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.894 E(kin)=30.167 temperature=2.084 | | Etotal =96.984 grad(E)=0.366 E(BOND)=24.922 E(ANGL)=22.830 | | E(DIHE)=6.698 E(IMPR)=5.886 E(VDW )=41.074 E(ELEC)=103.844 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=2.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.00778 -0.00232 -0.00836 ang. mom. [amu A/ps] : -18755.42619 14295.91769 -25920.04644 kin. ener. [Kcal/mol] : 0.03940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-15369.106 E(kin)=1077.047 temperature=74.409 | | Etotal =-16446.153 grad(E)=16.007 E(BOND)=945.537 E(ANGL)=558.127 | | E(DIHE)=2283.737 E(IMPR)=104.785 E(VDW )=1499.415 E(ELEC)=-21875.794 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=33.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15760.698 E(kin)=1101.219 temperature=76.079 | | Etotal =-16861.917 grad(E)=13.893 E(BOND)=857.587 E(ANGL)=454.834 | | E(DIHE)=2265.130 E(IMPR)=94.467 E(VDW )=1553.128 E(ELEC)=-22128.627 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=38.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15615.201 E(kin)=1133.459 temperature=78.306 | | Etotal =-16748.661 grad(E)=14.323 E(BOND)=862.119 E(ANGL)=469.787 | | E(DIHE)=2270.257 E(IMPR)=94.668 E(VDW )=1496.729 E(ELEC)=-21983.923 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=37.910 | | 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)=123.532 E(kin)=27.226 temperature=1.881 | | Etotal =103.903 grad(E)=0.473 E(BOND)=21.484 E(ANGL)=19.250 | | E(DIHE)=5.667 E(IMPR)=5.329 E(VDW )=22.710 E(ELEC)=78.062 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15833.954 E(kin)=1084.949 temperature=74.955 | | Etotal =-16918.903 grad(E)=13.592 E(BOND)=864.055 E(ANGL)=432.033 | | E(DIHE)=2266.735 E(IMPR)=94.482 E(VDW )=1593.922 E(ELEC)=-22209.186 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=37.008 | | 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)=-15792.966 E(kin)=1094.071 temperature=75.585 | | Etotal =-16887.038 grad(E)=13.797 E(BOND)=843.123 E(ANGL)=449.023 | | E(DIHE)=2264.506 E(IMPR)=92.232 E(VDW )=1593.489 E(ELEC)=-22170.286 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=37.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.400 E(kin)=11.471 temperature=0.792 | | Etotal =24.968 grad(E)=0.223 E(BOND)=17.235 E(ANGL)=11.830 | | E(DIHE)=3.661 E(IMPR)=4.818 E(VDW )=19.393 E(ELEC)=38.474 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.360 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15704.084 E(kin)=1113.765 temperature=76.946 | | Etotal =-16817.849 grad(E)=14.060 E(BOND)=852.621 E(ANGL)=459.405 | | E(DIHE)=2267.381 E(IMPR)=93.450 E(VDW )=1545.109 E(ELEC)=-22077.104 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=37.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.452 E(kin)=28.710 temperature=1.983 | | Etotal =102.453 grad(E)=0.454 E(BOND)=21.668 E(ANGL)=19.054 | | E(DIHE)=5.570 E(IMPR)=5.224 E(VDW )=52.788 E(ELEC)=111.668 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15818.873 E(kin)=1088.669 temperature=75.212 | | Etotal =-16907.542 grad(E)=13.734 E(BOND)=831.165 E(ANGL)=443.466 | | E(DIHE)=2258.705 E(IMPR)=86.116 E(VDW )=1502.233 E(ELEC)=-22071.272 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=38.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15828.723 E(kin)=1083.935 temperature=74.885 | | Etotal =-16912.657 grad(E)=13.689 E(BOND)=840.778 E(ANGL)=439.764 | | E(DIHE)=2262.307 E(IMPR)=92.072 E(VDW )=1537.814 E(ELEC)=-22124.148 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=35.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.372 E(kin)=8.743 temperature=0.604 | | Etotal =10.085 grad(E)=0.102 E(BOND)=16.750 E(ANGL)=6.596 | | E(DIHE)=3.588 E(IMPR)=3.883 E(VDW )=31.859 E(ELEC)=44.763 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15745.630 E(kin)=1103.822 temperature=76.259 | | Etotal =-16849.452 grad(E)=13.936 E(BOND)=848.673 E(ANGL)=452.858 | | E(DIHE)=2265.690 E(IMPR)=92.991 E(VDW )=1542.677 E(ELEC)=-22092.786 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=36.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.127 E(kin)=27.798 temperature=1.920 | | Etotal =95.022 grad(E)=0.414 E(BOND)=20.921 E(ANGL)=18.500 | | E(DIHE)=5.541 E(IMPR)=4.862 E(VDW )=46.988 E(ELEC)=97.329 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=2.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15807.780 E(kin)=1083.470 temperature=74.853 | | Etotal =-16891.250 grad(E)=13.951 E(BOND)=855.842 E(ANGL)=457.922 | | E(DIHE)=2254.671 E(IMPR)=96.409 E(VDW )=1571.294 E(ELEC)=-22166.549 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15815.157 E(kin)=1084.470 temperature=74.922 | | Etotal =-16899.627 grad(E)=13.721 E(BOND)=838.095 E(ANGL)=448.509 | | E(DIHE)=2259.665 E(IMPR)=94.206 E(VDW )=1542.830 E(ELEC)=-22123.992 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=37.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.431 E(kin)=9.250 temperature=0.639 | | Etotal =11.668 grad(E)=0.163 E(BOND)=15.331 E(ANGL)=8.530 | | E(DIHE)=2.810 E(IMPR)=3.495 E(VDW )=18.717 E(ELEC)=27.273 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=1.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15763.012 E(kin)=1098.984 temperature=75.924 | | Etotal =-16861.996 grad(E)=13.882 E(BOND)=846.029 E(ANGL)=451.771 | | E(DIHE)=2264.184 E(IMPR)=93.295 E(VDW )=1542.716 E(ELEC)=-22100.587 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=37.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.704 E(kin)=25.907 temperature=1.790 | | Etotal =85.311 grad(E)=0.379 E(BOND)=20.199 E(ANGL)=16.686 | | E(DIHE)=5.639 E(IMPR)=4.589 E(VDW )=41.755 E(ELEC)=86.448 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : -0.00646 0.01334 -0.00204 ang. mom. [amu A/ps] : 52629.65634 5120.40052 -25021.30820 kin. ener. [Kcal/mol] : 0.06494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-16160.468 E(kin)=730.782 temperature=50.487 | | Etotal =-16891.250 grad(E)=13.951 E(BOND)=855.842 E(ANGL)=457.922 | | E(DIHE)=2254.671 E(IMPR)=96.409 E(VDW )=1571.294 E(ELEC)=-22166.549 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=36.981 | | 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 651967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16556.430 E(kin)=745.788 temperature=51.524 | | Etotal =-17302.218 grad(E)=11.316 E(BOND)=764.978 E(ANGL)=359.771 | | E(DIHE)=2255.220 E(IMPR)=73.728 E(VDW )=1577.202 E(ELEC)=-22372.949 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=36.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16408.801 E(kin)=772.071 temperature=53.339 | | Etotal =-17180.872 grad(E)=11.871 E(BOND)=775.402 E(ANGL)=386.474 | | E(DIHE)=2256.045 E(IMPR)=81.002 E(VDW )=1555.440 E(ELEC)=-22274.023 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=35.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.502 E(kin)=26.862 temperature=1.856 | | Etotal =100.055 grad(E)=0.624 E(BOND)=21.699 E(ANGL)=21.028 | | E(DIHE)=2.096 E(IMPR)=4.023 E(VDW )=11.651 E(ELEC)=70.288 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=1.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16610.516 E(kin)=730.094 temperature=50.439 | | Etotal =-17340.610 grad(E)=10.997 E(BOND)=779.909 E(ANGL)=341.168 | | E(DIHE)=2256.666 E(IMPR)=75.229 E(VDW )=1639.810 E(ELEC)=-22471.519 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=35.466 | | 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)=-16585.478 E(kin)=729.807 temperature=50.420 | | Etotal =-17315.285 grad(E)=11.235 E(BOND)=760.377 E(ANGL)=362.165 | | E(DIHE)=2256.768 E(IMPR)=76.161 E(VDW )=1609.068 E(ELEC)=-22418.242 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=35.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.206 E(kin)=9.078 temperature=0.627 | | Etotal =16.121 grad(E)=0.243 E(BOND)=15.473 E(ANGL)=10.358 | | E(DIHE)=1.732 E(IMPR)=2.601 E(VDW )=25.327 E(ELEC)=37.200 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=1.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16497.139 E(kin)=750.939 temperature=51.879 | | Etotal =-17248.078 grad(E)=11.553 E(BOND)=767.889 E(ANGL)=374.319 | | E(DIHE)=2256.406 E(IMPR)=78.582 E(VDW )=1582.254 E(ELEC)=-22346.132 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=35.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.602 E(kin)=29.130 temperature=2.012 | | Etotal =98.246 grad(E)=0.570 E(BOND)=20.287 E(ANGL)=20.554 | | E(DIHE)=1.956 E(IMPR)=4.164 E(VDW )=33.281 E(ELEC)=91.443 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16602.817 E(kin)=730.857 temperature=50.492 | | Etotal =-17333.674 grad(E)=11.118 E(BOND)=778.373 E(ANGL)=369.826 | | E(DIHE)=2254.552 E(IMPR)=76.161 E(VDW )=1639.289 E(ELEC)=-22489.615 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=35.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16613.418 E(kin)=722.814 temperature=49.936 | | Etotal =-17336.232 grad(E)=11.133 E(BOND)=759.450 E(ANGL)=363.717 | | E(DIHE)=2253.619 E(IMPR)=75.148 E(VDW )=1646.544 E(ELEC)=-22472.431 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=35.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.769 E(kin)=6.963 temperature=0.481 | | Etotal =9.070 grad(E)=0.171 E(BOND)=14.851 E(ANGL)=10.791 | | E(DIHE)=2.924 E(IMPR)=2.281 E(VDW )=8.301 E(ELEC)=16.544 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=1.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16535.899 E(kin)=741.564 temperature=51.232 | | Etotal =-17277.463 grad(E)=11.413 E(BOND)=765.076 E(ANGL)=370.785 | | E(DIHE)=2255.477 E(IMPR)=77.437 E(VDW )=1603.684 E(ELEC)=-22388.232 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=35.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.162 E(kin)=27.525 temperature=1.902 | | Etotal =90.494 grad(E)=0.515 E(BOND)=19.071 E(ANGL)=18.586 | | E(DIHE)=2.670 E(IMPR)=3.989 E(VDW )=40.986 E(ELEC)=95.972 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16581.580 E(kin)=714.149 temperature=49.338 | | Etotal =-17295.729 grad(E)=11.370 E(BOND)=776.461 E(ANGL)=388.726 | | E(DIHE)=2271.403 E(IMPR)=74.116 E(VDW )=1577.140 E(ELEC)=-22420.443 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=33.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16596.230 E(kin)=721.013 temperature=49.812 | | Etotal =-17317.243 grad(E)=11.186 E(BOND)=760.685 E(ANGL)=371.708 | | E(DIHE)=2261.113 E(IMPR)=75.550 E(VDW )=1606.014 E(ELEC)=-22431.345 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=35.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.755 E(kin)=5.844 temperature=0.404 | | Etotal =10.038 grad(E)=0.140 E(BOND)=13.796 E(ANGL)=6.641 | | E(DIHE)=4.607 E(IMPR)=2.824 E(VDW )=25.655 E(ELEC)=31.806 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16550.982 E(kin)=736.426 temperature=50.877 | | Etotal =-17287.408 grad(E)=11.356 E(BOND)=763.978 E(ANGL)=371.016 | | E(DIHE)=2256.886 E(IMPR)=76.965 E(VDW )=1604.267 E(ELEC)=-22399.010 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=35.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.317 E(kin)=25.612 temperature=1.769 | | Etotal =80.398 grad(E)=0.462 E(BOND)=17.999 E(ANGL)=16.440 | | E(DIHE)=4.075 E(IMPR)=3.821 E(VDW )=37.755 E(ELEC)=86.657 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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 4856 SELRPN: 779 atoms have been selected out of 4856 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 4856 SELRPN: 779 atoms have been selected out of 4856 SELRPN: 779 atoms have been selected out of 4856 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 SELRPN: 4856 atoms have been selected out of 4856 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 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 SELRPN: 11 atoms have been selected out of 4856 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 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 SELRPN: 9 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 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 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 SELRPN: 6 atoms have been selected out of 4856 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 96 atoms have been selected out of 4856 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 SELRPN: 101 atoms have been selected out of 4856 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4856 atoms have been selected out of 4856 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= 14568 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 velocity [A/ps] : 0.00254 -0.01497 -0.00491 ang. mom. [amu A/ps] : 82629.67589 27878.40196 51581.50671 kin. ener. [Kcal/mol] : 0.07386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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)=-16934.083 E(kin)=361.646 temperature=24.985 | | Etotal =-17295.729 grad(E)=11.370 E(BOND)=776.461 E(ANGL)=388.726 | | E(DIHE)=2271.403 E(IMPR)=74.116 E(VDW )=1577.140 E(ELEC)=-22420.443 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=33.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17322.805 E(kin)=379.001 temperature=26.184 | | Etotal =-17701.806 grad(E)=7.899 E(BOND)=681.594 E(ANGL)=297.603 | | E(DIHE)=2254.677 E(IMPR)=59.481 E(VDW )=1610.755 E(ELEC)=-22643.188 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=34.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17187.563 E(kin)=409.405 temperature=28.284 | | Etotal =-17596.968 grad(E)=8.549 E(BOND)=681.577 E(ANGL)=311.518 | | E(DIHE)=2259.526 E(IMPR)=64.187 E(VDW )=1559.638 E(ELEC)=-22511.205 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=35.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.505 E(kin)=29.633 temperature=2.047 | | Etotal =93.919 grad(E)=0.755 E(BOND)=19.379 E(ANGL)=18.302 | | E(DIHE)=4.208 E(IMPR)=3.613 E(VDW )=25.573 E(ELEC)=74.154 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=1.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17377.742 E(kin)=363.978 temperature=25.146 | | Etotal =-17741.720 grad(E)=7.504 E(BOND)=683.691 E(ANGL)=277.392 | | E(DIHE)=2249.782 E(IMPR)=60.343 E(VDW )=1695.601 E(ELEC)=-22746.323 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=35.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17355.753 E(kin)=368.107 temperature=25.431 | | Etotal =-17723.860 grad(E)=7.726 E(BOND)=668.073 E(ANGL)=289.164 | | E(DIHE)=2250.097 E(IMPR)=60.145 E(VDW )=1665.654 E(ELEC)=-22694.784 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=35.487 | | 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)=15.864 E(kin)=8.053 temperature=0.556 | | Etotal =16.150 grad(E)=0.289 E(BOND)=14.725 E(ANGL)=7.919 | | E(DIHE)=1.409 E(IMPR)=1.556 E(VDW )=23.761 E(ELEC)=36.054 | | E(HARM)=0.000 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=0.999 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17271.658 E(kin)=388.756 temperature=26.858 | | Etotal =-17660.414 grad(E)=8.137 E(BOND)=674.825 E(ANGL)=300.341 | | E(DIHE)=2254.811 E(IMPR)=62.166 E(VDW )=1612.646 E(ELEC)=-22602.994 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=35.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.750 E(kin)=29.964 temperature=2.070 | | Etotal =92.554 grad(E)=0.704 E(BOND)=18.487 E(ANGL)=17.993 | | E(DIHE)=5.663 E(IMPR)=3.439 E(VDW )=58.474 E(ELEC)=108.741 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17378.492 E(kin)=372.460 temperature=25.732 | | Etotal =-17750.952 grad(E)=7.491 E(BOND)=671.769 E(ANGL)=273.901 | | E(DIHE)=2251.277 E(IMPR)=60.504 E(VDW )=1667.046 E(ELEC)=-22713.233 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=35.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17379.435 E(kin)=362.239 temperature=25.026 | | Etotal =-17741.674 grad(E)=7.615 E(BOND)=666.683 E(ANGL)=283.182 | | E(DIHE)=2251.823 E(IMPR)=59.696 E(VDW )=1677.406 E(ELEC)=-22718.085 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=35.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.220 E(kin)=4.968 temperature=0.343 | | Etotal =4.899 grad(E)=0.143 E(BOND)=13.786 E(ANGL)=5.317 | | E(DIHE)=1.075 E(IMPR)=1.652 E(VDW )=10.903 E(ELEC)=18.944 | | E(HARM)=0.000 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=0.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17307.584 E(kin)=379.917 temperature=26.247 | | Etotal =-17687.501 grad(E)=7.963 E(BOND)=672.111 E(ANGL)=294.621 | | E(DIHE)=2253.815 E(IMPR)=61.343 E(VDW )=1634.233 E(ELEC)=-22641.358 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=35.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.466 E(kin)=27.624 temperature=1.908 | | Etotal =84.771 grad(E)=0.631 E(BOND)=17.491 E(ANGL)=17.050 | | E(DIHE)=4.874 E(IMPR)=3.186 E(VDW )=57.018 E(ELEC)=104.624 | | E(HARM)=0.000 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=1.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17354.391 E(kin)=353.930 temperature=24.452 | | Etotal =-17708.321 grad(E)=7.986 E(BOND)=684.794 E(ANGL)=294.244 | | E(DIHE)=2249.307 E(IMPR)=63.591 E(VDW )=1656.157 E(ELEC)=-22690.350 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17370.305 E(kin)=358.680 temperature=24.780 | | Etotal =-17728.985 grad(E)=7.666 E(BOND)=667.302 E(ANGL)=286.918 | | E(DIHE)=2250.087 E(IMPR)=60.956 E(VDW )=1655.001 E(ELEC)=-22685.972 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=34.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.781 E(kin)=4.004 temperature=0.277 | | Etotal =10.535 grad(E)=0.147 E(BOND)=13.368 E(ANGL)=5.621 | | E(DIHE)=1.275 E(IMPR)=1.784 E(VDW )=8.039 E(ELEC)=19.892 | | E(HARM)=0.000 E(CDIH)=0.394 E(NCS )=0.000 E(NOE )=0.796 | | 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)=-17323.264 E(kin)=374.607 temperature=25.880 | | Etotal =-17697.872 grad(E)=7.889 E(BOND)=670.909 E(ANGL)=292.696 | | E(DIHE)=2252.883 E(IMPR)=61.246 E(VDW )=1639.425 E(ELEC)=-22652.511 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=34.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.712 E(kin)=25.707 temperature=1.776 | | Etotal =75.763 grad(E)=0.566 E(BOND)=16.687 E(ANGL)=15.396 | | E(DIHE)=4.564 E(IMPR)=2.904 E(VDW )=50.352 E(ELEC)=93.176 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=1.191 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.56163 -1.66375 -20.68965 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= 14568 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17708.321 grad(E)=7.986 E(BOND)=684.794 E(ANGL)=294.244 | | E(DIHE)=2249.307 E(IMPR)=63.591 E(VDW )=1656.157 E(ELEC)=-22690.350 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17716.166 grad(E)=7.705 E(BOND)=680.979 E(ANGL)=290.811 | | E(DIHE)=2249.245 E(IMPR)=63.072 E(VDW )=1656.006 E(ELEC)=-22690.211 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=31.903 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17774.063 grad(E)=5.349 E(BOND)=651.640 E(ANGL)=266.376 | | E(DIHE)=2248.737 E(IMPR)=59.451 E(VDW )=1654.749 E(ELEC)=-22688.960 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=32.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.223 grad(E)=3.962 E(BOND)=619.789 E(ANGL)=252.565 | | E(DIHE)=2247.980 E(IMPR)=57.926 E(VDW )=1652.734 E(ELEC)=-22686.425 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=32.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.502 grad(E)=4.785 E(BOND)=597.897 E(ANGL)=244.778 | | E(DIHE)=2248.022 E(IMPR)=60.308 E(VDW )=1650.601 E(ELEC)=-22683.357 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=32.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17847.579 grad(E)=4.535 E(BOND)=598.662 E(ANGL)=245.073 | | E(DIHE)=2248.014 E(IMPR)=59.238 E(VDW )=1650.703 E(ELEC)=-22683.515 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=32.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17873.516 grad(E)=2.521 E(BOND)=587.515 E(ANGL)=237.868 | | E(DIHE)=2247.833 E(IMPR)=51.895 E(VDW )=1647.958 E(ELEC)=-22680.876 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=32.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17873.523 grad(E)=2.480 E(BOND)=587.535 E(ANGL)=237.908 | | E(DIHE)=2247.834 E(IMPR)=51.830 E(VDW )=1647.998 E(ELEC)=-22680.918 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=32.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17883.522 grad(E)=2.060 E(BOND)=583.480 E(ANGL)=235.526 | | E(DIHE)=2248.272 E(IMPR)=50.134 E(VDW )=1646.556 E(ELEC)=-22681.718 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=32.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17884.432 grad(E)=2.717 E(BOND)=582.410 E(ANGL)=234.926 | | E(DIHE)=2248.479 E(IMPR)=51.583 E(VDW )=1645.994 E(ELEC)=-22682.045 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=32.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17897.815 grad(E)=2.211 E(BOND)=578.223 E(ANGL)=232.104 | | E(DIHE)=2248.779 E(IMPR)=49.801 E(VDW )=1643.551 E(ELEC)=-22684.493 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=32.206 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17898.541 grad(E)=2.747 E(BOND)=577.931 E(ANGL)=231.790 | | E(DIHE)=2248.881 E(IMPR)=50.950 E(VDW )=1642.885 E(ELEC)=-22685.210 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=32.215 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17910.868 grad(E)=2.894 E(BOND)=575.820 E(ANGL)=228.858 | | E(DIHE)=2248.571 E(IMPR)=51.555 E(VDW )=1639.630 E(ELEC)=-22689.640 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=32.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17911.068 grad(E)=2.551 E(BOND)=575.709 E(ANGL)=228.955 | | E(DIHE)=2248.587 E(IMPR)=50.547 E(VDW )=1639.964 E(ELEC)=-22689.145 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=32.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17919.288 grad(E)=3.389 E(BOND)=575.832 E(ANGL)=226.253 | | E(DIHE)=2248.671 E(IMPR)=53.018 E(VDW )=1637.477 E(ELEC)=-22695.078 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=32.336 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17919.785 grad(E)=2.692 E(BOND)=575.437 E(ANGL)=226.535 | | E(DIHE)=2248.648 E(IMPR)=51.131 E(VDW )=1637.919 E(ELEC)=-22693.938 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=32.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17931.838 grad(E)=1.865 E(BOND)=576.985 E(ANGL)=223.983 | | E(DIHE)=2248.898 E(IMPR)=49.164 E(VDW )=1635.933 E(ELEC)=-22701.457 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=32.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17933.908 grad(E)=2.518 E(BOND)=579.397 E(ANGL)=223.323 | | E(DIHE)=2249.109 E(IMPR)=50.679 E(VDW )=1634.891 E(ELEC)=-22706.101 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=32.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17948.798 grad(E)=2.046 E(BOND)=583.249 E(ANGL)=222.016 | | E(DIHE)=2249.436 E(IMPR)=49.726 E(VDW )=1632.663 E(ELEC)=-22720.948 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=32.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17949.451 grad(E)=2.488 E(BOND)=585.226 E(ANGL)=222.394 | | E(DIHE)=2249.554 E(IMPR)=50.737 E(VDW )=1632.234 E(ELEC)=-22724.764 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=33.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17954.655 grad(E)=4.570 E(BOND)=591.570 E(ANGL)=222.573 | | E(DIHE)=2249.939 E(IMPR)=56.915 E(VDW )=1630.945 E(ELEC)=-22742.111 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=33.437 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17958.610 grad(E)=2.578 E(BOND)=587.835 E(ANGL)=221.932 | | E(DIHE)=2249.763 E(IMPR)=50.478 E(VDW )=1631.273 E(ELEC)=-22735.243 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=33.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.813 grad(E)=1.643 E(BOND)=590.460 E(ANGL)=221.323 | | E(DIHE)=2249.755 E(IMPR)=48.376 E(VDW )=1630.760 E(ELEC)=-22744.035 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=33.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17967.813 grad(E)=1.651 E(BOND)=590.485 E(ANGL)=221.327 | | E(DIHE)=2249.755 E(IMPR)=48.387 E(VDW )=1630.759 E(ELEC)=-22744.076 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=33.472 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17973.025 grad(E)=1.231 E(BOND)=589.599 E(ANGL)=220.148 | | E(DIHE)=2249.614 E(IMPR)=47.639 E(VDW )=1630.468 E(ELEC)=-22746.021 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=33.542 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17973.911 grad(E)=1.709 E(BOND)=589.690 E(ANGL)=219.796 | | E(DIHE)=2249.542 E(IMPR)=48.405 E(VDW )=1630.347 E(ELEC)=-22747.216 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=33.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17980.288 grad(E)=1.949 E(BOND)=587.604 E(ANGL)=218.645 | | E(DIHE)=2249.103 E(IMPR)=48.784 E(VDW )=1630.243 E(ELEC)=-22750.219 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=33.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17980.301 grad(E)=2.041 E(BOND)=587.566 E(ANGL)=218.632 | | E(DIHE)=2249.084 E(IMPR)=48.978 E(VDW )=1630.247 E(ELEC)=-22750.363 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=33.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17987.823 grad(E)=1.478 E(BOND)=585.119 E(ANGL)=218.407 | | E(DIHE)=2248.206 E(IMPR)=48.819 E(VDW )=1630.612 E(ELEC)=-22754.617 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=33.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17988.065 grad(E)=1.741 E(BOND)=584.927 E(ANGL)=218.594 | | E(DIHE)=2248.028 E(IMPR)=49.516 E(VDW )=1630.743 E(ELEC)=-22755.529 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=33.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17994.072 grad(E)=1.668 E(BOND)=582.326 E(ANGL)=218.813 | | E(DIHE)=2247.870 E(IMPR)=49.030 E(VDW )=1631.619 E(ELEC)=-22759.337 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=33.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17994.096 grad(E)=1.777 E(BOND)=582.264 E(ANGL)=218.889 | | E(DIHE)=2247.862 E(IMPR)=49.185 E(VDW )=1631.690 E(ELEC)=-22759.593 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=33.610 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17994.440 grad(E)=3.260 E(BOND)=581.077 E(ANGL)=219.842 | | E(DIHE)=2247.941 E(IMPR)=51.450 E(VDW )=1632.804 E(ELEC)=-22762.937 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=33.417 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17997.198 grad(E)=1.440 E(BOND)=581.214 E(ANGL)=219.115 | | E(DIHE)=2247.895 E(IMPR)=48.199 E(VDW )=1632.216 E(ELEC)=-22761.317 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=33.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18000.399 grad(E)=1.031 E(BOND)=580.152 E(ANGL)=218.815 | | E(DIHE)=2247.800 E(IMPR)=47.429 E(VDW )=1632.469 E(ELEC)=-22762.395 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=33.425 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18001.932 grad(E)=1.447 E(BOND)=579.493 E(ANGL)=218.930 | | E(DIHE)=2247.704 E(IMPR)=47.696 E(VDW )=1632.874 E(ELEC)=-22763.808 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=33.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18006.952 grad(E)=1.744 E(BOND)=579.028 E(ANGL)=218.368 | | E(DIHE)=2247.507 E(IMPR)=48.141 E(VDW )=1633.927 E(ELEC)=-22768.907 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=33.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18006.971 grad(E)=1.856 E(BOND)=579.068 E(ANGL)=218.379 | | E(DIHE)=2247.496 E(IMPR)=48.346 E(VDW )=1634.005 E(ELEC)=-22769.240 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=33.163 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18011.411 grad(E)=1.653 E(BOND)=580.678 E(ANGL)=218.264 | | E(DIHE)=2247.481 E(IMPR)=48.271 E(VDW )=1635.624 E(ELEC)=-22776.584 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=33.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-18011.475 grad(E)=1.464 E(BOND)=580.400 E(ANGL)=218.208 | | E(DIHE)=2247.480 E(IMPR)=47.942 E(VDW )=1635.436 E(ELEC)=-22775.804 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=33.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18015.342 grad(E)=1.108 E(BOND)=581.518 E(ANGL)=217.691 | | E(DIHE)=2247.492 E(IMPR)=47.662 E(VDW )=1636.539 E(ELEC)=-22780.982 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18016.001 grad(E)=1.547 E(BOND)=582.673 E(ANGL)=217.655 | | E(DIHE)=2247.517 E(IMPR)=48.373 E(VDW )=1637.274 E(ELEC)=-22784.167 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=32.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18019.431 grad(E)=1.771 E(BOND)=585.585 E(ANGL)=216.982 | | E(DIHE)=2247.569 E(IMPR)=48.891 E(VDW )=1639.196 E(ELEC)=-22792.193 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=32.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18019.645 grad(E)=1.393 E(BOND)=584.829 E(ANGL)=217.005 | | E(DIHE)=2247.554 E(IMPR)=48.241 E(VDW )=1638.798 E(ELEC)=-22790.633 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=32.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18023.479 grad(E)=0.981 E(BOND)=585.528 E(ANGL)=216.113 | | E(DIHE)=2247.557 E(IMPR)=47.612 E(VDW )=1640.042 E(ELEC)=-22794.923 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=32.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-18023.852 grad(E)=1.266 E(BOND)=586.209 E(ANGL)=215.961 | | E(DIHE)=2247.578 E(IMPR)=47.906 E(VDW )=1640.611 E(ELEC)=-22796.734 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=32.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18027.364 grad(E)=1.166 E(BOND)=586.806 E(ANGL)=215.797 | | E(DIHE)=2247.510 E(IMPR)=47.333 E(VDW )=1642.181 E(ELEC)=-22801.734 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=32.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18027.365 grad(E)=1.178 E(BOND)=586.822 E(ANGL)=215.802 | | E(DIHE)=2247.510 E(IMPR)=47.346 E(VDW )=1642.199 E(ELEC)=-22801.787 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=32.778 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18029.842 grad(E)=1.810 E(BOND)=587.060 E(ANGL)=215.766 | | E(DIHE)=2247.723 E(IMPR)=47.843 E(VDW )=1643.742 E(ELEC)=-22806.743 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=32.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18029.931 grad(E)=1.515 E(BOND)=586.930 E(ANGL)=215.708 | | E(DIHE)=2247.688 E(IMPR)=47.463 E(VDW )=1643.490 E(ELEC)=-22805.969 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=32.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18032.832 grad(E)=1.066 E(BOND)=587.090 E(ANGL)=215.636 | | E(DIHE)=2247.887 E(IMPR)=46.977 E(VDW )=1644.832 E(ELEC)=-22810.013 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=32.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18032.882 grad(E)=1.204 E(BOND)=587.196 E(ANGL)=215.681 | | E(DIHE)=2247.920 E(IMPR)=47.134 E(VDW )=1645.044 E(ELEC)=-22810.619 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=32.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18035.627 grad(E)=0.883 E(BOND)=586.207 E(ANGL)=215.002 | | E(DIHE)=2247.882 E(IMPR)=47.129 E(VDW )=1645.933 E(ELEC)=-22812.569 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=32.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-18036.415 grad(E)=1.278 E(BOND)=585.846 E(ANGL)=214.721 | | E(DIHE)=2247.864 E(IMPR)=47.836 E(VDW )=1646.787 E(ELEC)=-22814.305 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=32.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18037.685 grad(E)=1.973 E(BOND)=583.965 E(ANGL)=214.324 | | E(DIHE)=2247.836 E(IMPR)=48.842 E(VDW )=1648.747 E(ELEC)=-22816.310 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=32.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18038.568 grad(E)=1.095 E(BOND)=584.457 E(ANGL)=214.328 | | E(DIHE)=2247.839 E(IMPR)=47.512 E(VDW )=1647.951 E(ELEC)=-22815.532 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=32.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18040.689 grad(E)=0.778 E(BOND)=582.959 E(ANGL)=214.076 | | E(DIHE)=2247.775 E(IMPR)=47.273 E(VDW )=1648.863 E(ELEC)=-22816.513 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=32.836 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18040.970 grad(E)=1.036 E(BOND)=582.423 E(ANGL)=214.100 | | E(DIHE)=2247.749 E(IMPR)=47.529 E(VDW )=1649.359 E(ELEC)=-22817.021 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=32.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18042.532 grad(E)=1.422 E(BOND)=582.093 E(ANGL)=214.383 | | E(DIHE)=2247.674 E(IMPR)=47.941 E(VDW )=1650.753 E(ELEC)=-22820.302 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=32.897 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18042.658 grad(E)=1.095 E(BOND)=582.085 E(ANGL)=214.269 | | E(DIHE)=2247.687 E(IMPR)=47.540 E(VDW )=1650.445 E(ELEC)=-22819.599 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=32.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18044.752 grad(E)=0.805 E(BOND)=582.646 E(ANGL)=214.544 | | E(DIHE)=2247.732 E(IMPR)=46.907 E(VDW )=1651.558 E(ELEC)=-22823.101 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=32.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18044.881 grad(E)=1.002 E(BOND)=582.959 E(ANGL)=214.724 | | E(DIHE)=2247.753 E(IMPR)=46.984 E(VDW )=1651.925 E(ELEC)=-22824.208 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=32.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18047.276 grad(E)=0.744 E(BOND)=583.607 E(ANGL)=214.682 | | E(DIHE)=2247.508 E(IMPR)=46.542 E(VDW )=1653.098 E(ELEC)=-22827.759 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=33.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-18047.492 grad(E)=0.962 E(BOND)=584.077 E(ANGL)=214.816 | | E(DIHE)=2247.423 E(IMPR)=46.706 E(VDW )=1653.597 E(ELEC)=-22829.190 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=33.050 | | 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= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-18049.371 grad(E)=1.328 E(BOND)=584.537 E(ANGL)=213.266 | | E(DIHE)=2247.465 E(IMPR)=47.157 E(VDW )=1655.421 E(ELEC)=-22832.317 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=33.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18049.467 grad(E)=1.074 E(BOND)=584.336 E(ANGL)=213.467 | | E(DIHE)=2247.453 E(IMPR)=46.859 E(VDW )=1655.078 E(ELEC)=-22831.753 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=33.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18050.657 grad(E)=1.378 E(BOND)=585.082 E(ANGL)=212.429 | | E(DIHE)=2247.717 E(IMPR)=46.956 E(VDW )=1656.661 E(ELEC)=-22834.627 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=33.151 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-18050.881 grad(E)=0.938 E(BOND)=584.772 E(ANGL)=212.663 | | E(DIHE)=2247.638 E(IMPR)=46.548 E(VDW )=1656.199 E(ELEC)=-22833.812 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=33.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18052.504 grad(E)=0.683 E(BOND)=585.354 E(ANGL)=212.284 | | E(DIHE)=2247.545 E(IMPR)=46.420 E(VDW )=1657.013 E(ELEC)=-22836.245 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=33.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-18053.056 grad(E)=0.995 E(BOND)=586.297 E(ANGL)=212.130 | | E(DIHE)=2247.462 E(IMPR)=46.731 E(VDW )=1657.878 E(ELEC)=-22838.707 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=33.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18053.911 grad(E)=1.712 E(BOND)=587.675 E(ANGL)=212.382 | | E(DIHE)=2247.219 E(IMPR)=47.741 E(VDW )=1659.661 E(ELEC)=-22843.797 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=33.248 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18054.410 grad(E)=0.997 E(BOND)=587.032 E(ANGL)=212.202 | | E(DIHE)=2247.307 E(IMPR)=46.777 E(VDW )=1658.968 E(ELEC)=-22841.878 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=33.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18056.036 grad(E)=0.768 E(BOND)=586.998 E(ANGL)=212.246 | | E(DIHE)=2247.282 E(IMPR)=46.439 E(VDW )=1660.161 E(ELEC)=-22844.385 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=33.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18056.104 grad(E)=0.928 E(BOND)=587.085 E(ANGL)=212.318 | | E(DIHE)=2247.279 E(IMPR)=46.519 E(VDW )=1660.471 E(ELEC)=-22845.014 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=33.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18057.220 grad(E)=1.163 E(BOND)=586.173 E(ANGL)=212.039 | | E(DIHE)=2247.361 E(IMPR)=46.577 E(VDW )=1661.864 E(ELEC)=-22846.505 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=33.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18057.288 grad(E)=0.920 E(BOND)=586.306 E(ANGL)=212.063 | | E(DIHE)=2247.344 E(IMPR)=46.365 E(VDW )=1661.588 E(ELEC)=-22846.218 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=33.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18058.850 grad(E)=0.587 E(BOND)=585.028 E(ANGL)=211.778 | | E(DIHE)=2247.501 E(IMPR)=45.812 E(VDW )=1662.704 E(ELEC)=-22846.941 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18059.058 grad(E)=0.754 E(BOND)=584.551 E(ANGL)=211.757 | | E(DIHE)=2247.587 E(IMPR)=45.773 E(VDW )=1663.306 E(ELEC)=-22847.314 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=33.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18060.544 grad(E)=0.565 E(BOND)=583.821 E(ANGL)=212.029 | | E(DIHE)=2247.574 E(IMPR)=45.522 E(VDW )=1664.495 E(ELEC)=-22849.208 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=33.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18060.646 grad(E)=0.711 E(BOND)=583.711 E(ANGL)=212.208 | | E(DIHE)=2247.577 E(IMPR)=45.585 E(VDW )=1664.909 E(ELEC)=-22849.845 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-18061.886 grad(E)=0.847 E(BOND)=583.597 E(ANGL)=212.629 | | E(DIHE)=2247.619 E(IMPR)=45.584 E(VDW )=1666.422 E(ELEC)=-22852.912 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=33.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18061.905 grad(E)=0.750 E(BOND)=583.566 E(ANGL)=212.556 | | E(DIHE)=2247.610 E(IMPR)=45.510 E(VDW )=1666.252 E(ELEC)=-22852.577 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18063.021 grad(E)=0.973 E(BOND)=583.519 E(ANGL)=212.318 | | E(DIHE)=2247.720 E(IMPR)=45.308 E(VDW )=1667.673 E(ELEC)=-22854.720 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=33.207 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18063.035 grad(E)=0.870 E(BOND)=583.495 E(ANGL)=212.323 | | E(DIHE)=2247.708 E(IMPR)=45.253 E(VDW )=1667.524 E(ELEC)=-22854.501 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=33.209 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18064.220 grad(E)=0.774 E(BOND)=583.590 E(ANGL)=211.910 | | E(DIHE)=2247.624 E(IMPR)=45.244 E(VDW )=1668.816 E(ELEC)=-22856.552 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=33.185 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18064.223 grad(E)=0.812 E(BOND)=583.606 E(ANGL)=211.898 | | E(DIHE)=2247.621 E(IMPR)=45.278 E(VDW )=1668.883 E(ELEC)=-22856.656 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=33.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18065.401 grad(E)=0.767 E(BOND)=583.968 E(ANGL)=211.712 | | E(DIHE)=2247.548 E(IMPR)=45.362 E(VDW )=1670.100 E(ELEC)=-22859.234 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18065.424 grad(E)=0.879 E(BOND)=584.063 E(ANGL)=211.709 | | E(DIHE)=2247.537 E(IMPR)=45.468 E(VDW )=1670.299 E(ELEC)=-22859.644 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=33.178 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18066.389 grad(E)=0.897 E(BOND)=585.083 E(ANGL)=211.954 | | E(DIHE)=2247.488 E(IMPR)=45.331 E(VDW )=1671.831 E(ELEC)=-22863.281 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=33.207 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18066.427 grad(E)=0.736 E(BOND)=584.881 E(ANGL)=211.888 | | E(DIHE)=2247.494 E(IMPR)=45.225 E(VDW )=1671.575 E(ELEC)=-22862.685 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=33.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18067.399 grad(E)=0.572 E(BOND)=585.529 E(ANGL)=211.967 | | E(DIHE)=2247.378 E(IMPR)=45.077 E(VDW )=1672.500 E(ELEC)=-22865.102 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18067.564 grad(E)=0.806 E(BOND)=586.050 E(ANGL)=212.097 | | E(DIHE)=2247.311 E(IMPR)=45.189 E(VDW )=1673.082 E(ELEC)=-22866.590 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=33.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18068.159 grad(E)=1.117 E(BOND)=587.115 E(ANGL)=211.991 | | E(DIHE)=2247.206 E(IMPR)=45.556 E(VDW )=1674.564 E(ELEC)=-22869.949 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=33.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18068.334 grad(E)=0.710 E(BOND)=586.712 E(ANGL)=211.990 | | E(DIHE)=2247.238 E(IMPR)=45.177 E(VDW )=1674.079 E(ELEC)=-22868.866 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=33.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18069.235 grad(E)=0.486 E(BOND)=586.755 E(ANGL)=211.629 | | E(DIHE)=2247.244 E(IMPR)=45.087 E(VDW )=1674.849 E(ELEC)=-22870.099 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=33.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18069.546 grad(E)=0.663 E(BOND)=586.998 E(ANGL)=211.393 | | E(DIHE)=2247.259 E(IMPR)=45.230 E(VDW )=1675.656 E(ELEC)=-22871.357 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=33.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18070.761 grad(E)=0.608 E(BOND)=586.699 E(ANGL)=211.534 | | E(DIHE)=2247.189 E(IMPR)=45.164 E(VDW )=1677.042 E(ELEC)=-22873.595 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=33.158 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18070.790 grad(E)=0.707 E(BOND)=586.702 E(ANGL)=211.595 | | E(DIHE)=2247.180 E(IMPR)=45.238 E(VDW )=1677.298 E(ELEC)=-22873.996 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=33.151 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18071.716 grad(E)=0.971 E(BOND)=586.613 E(ANGL)=212.173 | | E(DIHE)=2247.273 E(IMPR)=45.195 E(VDW )=1679.061 E(ELEC)=-22877.182 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=33.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18071.781 grad(E)=0.760 E(BOND)=586.573 E(ANGL)=212.015 | | E(DIHE)=2247.253 E(IMPR)=45.061 E(VDW )=1678.696 E(ELEC)=-22876.535 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18072.635 grad(E)=0.747 E(BOND)=586.466 E(ANGL)=212.222 | | E(DIHE)=2247.350 E(IMPR)=45.085 E(VDW )=1680.192 E(ELEC)=-22879.077 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=33.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18072.652 grad(E)=0.650 E(BOND)=586.453 E(ANGL)=212.181 | | E(DIHE)=2247.338 E(IMPR)=45.009 E(VDW )=1680.008 E(ELEC)=-22878.770 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=33.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18073.445 grad(E)=0.564 E(BOND)=586.057 E(ANGL)=212.039 | | E(DIHE)=2247.404 E(IMPR)=44.947 E(VDW )=1681.014 E(ELEC)=-22880.011 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=33.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-18073.496 grad(E)=0.715 E(BOND)=585.986 E(ANGL)=212.029 | | E(DIHE)=2247.428 E(IMPR)=45.029 E(VDW )=1681.343 E(ELEC)=-22880.411 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=33.063 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18074.112 grad(E)=0.831 E(BOND)=585.547 E(ANGL)=211.676 | | E(DIHE)=2247.404 E(IMPR)=45.237 E(VDW )=1682.738 E(ELEC)=-22881.806 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=33.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18074.160 grad(E)=0.636 E(BOND)=585.611 E(ANGL)=211.729 | | E(DIHE)=2247.408 E(IMPR)=45.071 E(VDW )=1682.439 E(ELEC)=-22881.511 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=33.050 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18074.940 grad(E)=0.466 E(BOND)=585.327 E(ANGL)=211.451 | | E(DIHE)=2247.385 E(IMPR)=44.980 E(VDW )=1683.338 E(ELEC)=-22882.537 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=33.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-18075.186 grad(E)=0.676 E(BOND)=585.230 E(ANGL)=211.293 | | E(DIHE)=2247.370 E(IMPR)=45.075 E(VDW )=1684.216 E(ELEC)=-22883.520 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=33.083 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18075.448 grad(E)=1.358 E(BOND)=585.846 E(ANGL)=211.264 | | E(DIHE)=2247.418 E(IMPR)=45.670 E(VDW )=1686.016 E(ELEC)=-22886.841 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=33.127 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18075.775 grad(E)=0.723 E(BOND)=585.520 E(ANGL)=211.238 | | E(DIHE)=2247.396 E(IMPR)=45.091 E(VDW )=1685.241 E(ELEC)=-22885.425 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=33.107 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18076.587 grad(E)=0.463 E(BOND)=586.094 E(ANGL)=211.259 | | E(DIHE)=2247.407 E(IMPR)=45.029 E(VDW )=1686.268 E(ELEC)=-22887.805 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=33.127 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18076.726 grad(E)=0.600 E(BOND)=586.558 E(ANGL)=211.345 | | E(DIHE)=2247.417 E(IMPR)=45.141 E(VDW )=1686.909 E(ELEC)=-22889.266 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=33.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18077.604 grad(E)=0.477 E(BOND)=586.814 E(ANGL)=211.343 | | E(DIHE)=2247.459 E(IMPR)=44.955 E(VDW )=1688.088 E(ELEC)=-22891.430 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=33.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18077.723 grad(E)=0.656 E(BOND)=587.047 E(ANGL)=211.410 | | E(DIHE)=2247.484 E(IMPR)=45.015 E(VDW )=1688.720 E(ELEC)=-22892.567 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=33.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18078.346 grad(E)=0.943 E(BOND)=587.275 E(ANGL)=211.234 | | E(DIHE)=2247.474 E(IMPR)=45.294 E(VDW )=1690.483 E(ELEC)=-22895.319 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=33.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18078.448 grad(E)=0.662 E(BOND)=587.157 E(ANGL)=211.245 | | E(DIHE)=2247.475 E(IMPR)=45.049 E(VDW )=1689.996 E(ELEC)=-22894.571 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=33.188 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18079.192 grad(E)=0.622 E(BOND)=587.359 E(ANGL)=211.085 | | E(DIHE)=2247.476 E(IMPR)=44.994 E(VDW )=1691.264 E(ELEC)=-22896.600 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=33.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18079.192 grad(E)=0.638 E(BOND)=587.368 E(ANGL)=211.084 | | E(DIHE)=2247.476 E(IMPR)=45.003 E(VDW )=1691.297 E(ELEC)=-22896.652 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=33.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18079.966 grad(E)=0.579 E(BOND)=587.754 E(ANGL)=211.234 | | E(DIHE)=2247.492 E(IMPR)=44.887 E(VDW )=1692.486 E(ELEC)=-22899.052 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=33.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18079.979 grad(E)=0.657 E(BOND)=587.834 E(ANGL)=211.272 | | E(DIHE)=2247.495 E(IMPR)=44.924 E(VDW )=1692.661 E(ELEC)=-22899.399 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=33.178 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18080.686 grad(E)=0.727 E(BOND)=588.119 E(ANGL)=211.669 | | E(DIHE)=2247.423 E(IMPR)=45.178 E(VDW )=1694.026 E(ELEC)=-22902.284 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=33.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18080.693 grad(E)=0.657 E(BOND)=588.079 E(ANGL)=211.623 | | E(DIHE)=2247.430 E(IMPR)=45.109 E(VDW )=1693.899 E(ELEC)=-22902.019 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18081.521 grad(E)=0.498 E(BOND)=587.751 E(ANGL)=211.841 | | E(DIHE)=2247.484 E(IMPR)=44.990 E(VDW )=1695.203 E(ELEC)=-22903.927 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=33.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18081.544 grad(E)=0.581 E(BOND)=587.725 E(ANGL)=211.910 | | E(DIHE)=2247.496 E(IMPR)=45.035 E(VDW )=1695.463 E(ELEC)=-22904.300 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=33.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18082.164 grad(E)=0.758 E(BOND)=586.858 E(ANGL)=211.640 | | E(DIHE)=2247.451 E(IMPR)=45.253 E(VDW )=1696.717 E(ELEC)=-22905.190 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=33.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18082.167 grad(E)=0.708 E(BOND)=586.905 E(ANGL)=211.652 | | E(DIHE)=2247.454 E(IMPR)=45.213 E(VDW )=1696.635 E(ELEC)=-22905.132 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=33.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18082.732 grad(E)=0.589 E(BOND)=586.313 E(ANGL)=211.393 | | E(DIHE)=2247.367 E(IMPR)=45.265 E(VDW )=1697.802 E(ELEC)=-22905.973 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=33.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18082.737 grad(E)=0.534 E(BOND)=586.353 E(ANGL)=211.408 | | E(DIHE)=2247.374 E(IMPR)=45.227 E(VDW )=1697.700 E(ELEC)=-22905.901 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=33.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18083.247 grad(E)=0.387 E(BOND)=586.316 E(ANGL)=211.366 | | E(DIHE)=2247.360 E(IMPR)=45.106 E(VDW )=1698.280 E(ELEC)=-22906.764 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=33.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-18083.503 grad(E)=0.550 E(BOND)=586.408 E(ANGL)=211.403 | | E(DIHE)=2247.346 E(IMPR)=45.119 E(VDW )=1699.083 E(ELEC)=-22907.941 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=33.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18084.107 grad(E)=0.754 E(BOND)=586.812 E(ANGL)=211.620 | | E(DIHE)=2247.326 E(IMPR)=45.261 E(VDW )=1700.452 E(ELEC)=-22910.618 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=33.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18084.135 grad(E)=0.615 E(BOND)=586.712 E(ANGL)=211.562 | | E(DIHE)=2247.328 E(IMPR)=45.158 E(VDW )=1700.210 E(ELEC)=-22910.152 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=33.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18084.809 grad(E)=0.527 E(BOND)=586.917 E(ANGL)=211.608 | | E(DIHE)=2247.309 E(IMPR)=45.107 E(VDW )=1701.353 E(ELEC)=-22912.127 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=33.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18084.812 grad(E)=0.562 E(BOND)=586.942 E(ANGL)=211.618 | | E(DIHE)=2247.308 E(IMPR)=45.127 E(VDW )=1701.433 E(ELEC)=-22912.265 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=33.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18085.490 grad(E)=0.457 E(BOND)=586.859 E(ANGL)=211.457 | | E(DIHE)=2247.218 E(IMPR)=44.996 E(VDW )=1702.524 E(ELEC)=-22913.600 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=33.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18085.521 grad(E)=0.557 E(BOND)=586.879 E(ANGL)=211.442 | | E(DIHE)=2247.196 E(IMPR)=45.032 E(VDW )=1702.815 E(ELEC)=-22913.950 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=33.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18085.938 grad(E)=0.899 E(BOND)=587.068 E(ANGL)=211.304 | | E(DIHE)=2247.070 E(IMPR)=45.291 E(VDW )=1704.228 E(ELEC)=-22916.020 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-18086.020 grad(E)=0.620 E(BOND)=586.976 E(ANGL)=211.320 | | E(DIHE)=2247.105 E(IMPR)=45.084 E(VDW )=1703.818 E(ELEC)=-22915.427 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=33.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18086.605 grad(E)=0.410 E(BOND)=587.317 E(ANGL)=211.402 | | E(DIHE)=2247.067 E(IMPR)=44.916 E(VDW )=1704.854 E(ELEC)=-22917.306 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=33.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18086.623 grad(E)=0.479 E(BOND)=587.416 E(ANGL)=211.437 | | E(DIHE)=2247.060 E(IMPR)=44.934 E(VDW )=1705.075 E(ELEC)=-22917.702 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=33.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18087.150 grad(E)=0.351 E(BOND)=587.686 E(ANGL)=211.555 | | E(DIHE)=2247.116 E(IMPR)=44.805 E(VDW )=1705.797 E(ELEC)=-22919.301 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-18087.295 grad(E)=0.505 E(BOND)=588.035 E(ANGL)=211.727 | | E(DIHE)=2247.167 E(IMPR)=44.798 E(VDW )=1706.431 E(ELEC)=-22920.686 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=33.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-18087.544 grad(E)=1.044 E(BOND)=588.183 E(ANGL)=211.450 | | E(DIHE)=2247.173 E(IMPR)=45.264 E(VDW )=1707.713 E(ELEC)=-22922.683 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=33.336 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18087.707 grad(E)=0.611 E(BOND)=588.084 E(ANGL)=211.529 | | E(DIHE)=2247.169 E(IMPR)=44.904 E(VDW )=1707.214 E(ELEC)=-22921.914 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=33.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18088.227 grad(E)=0.411 E(BOND)=587.887 E(ANGL)=211.157 | | E(DIHE)=2247.171 E(IMPR)=44.856 E(VDW )=1708.007 E(ELEC)=-22922.693 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=33.368 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18088.266 grad(E)=0.512 E(BOND)=587.854 E(ANGL)=211.052 | | E(DIHE)=2247.173 E(IMPR)=44.912 E(VDW )=1708.292 E(ELEC)=-22922.968 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=33.396 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18088.717 grad(E)=0.482 E(BOND)=587.448 E(ANGL)=210.789 | | E(DIHE)=2247.234 E(IMPR)=44.890 E(VDW )=1709.064 E(ELEC)=-22923.612 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=33.466 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18088.727 grad(E)=0.559 E(BOND)=587.390 E(ANGL)=210.752 | | E(DIHE)=2247.245 E(IMPR)=44.929 E(VDW )=1709.200 E(ELEC)=-22923.724 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=33.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18089.240 grad(E)=0.410 E(BOND)=587.101 E(ANGL)=210.730 | | E(DIHE)=2247.292 E(IMPR)=44.971 E(VDW )=1710.050 E(ELEC)=-22924.906 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=33.537 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18089.247 grad(E)=0.457 E(BOND)=587.080 E(ANGL)=210.737 | | E(DIHE)=2247.298 E(IMPR)=45.005 E(VDW )=1710.159 E(ELEC)=-22925.056 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=33.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18089.711 grad(E)=0.385 E(BOND)=587.111 E(ANGL)=210.854 | | E(DIHE)=2247.301 E(IMPR)=45.018 E(VDW )=1710.711 E(ELEC)=-22926.261 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=33.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18089.770 grad(E)=0.532 E(BOND)=587.178 E(ANGL)=210.946 | | E(DIHE)=2247.306 E(IMPR)=45.105 E(VDW )=1710.992 E(ELEC)=-22926.865 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=33.542 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18090.127 grad(E)=0.705 E(BOND)=587.198 E(ANGL)=211.217 | | E(DIHE)=2247.354 E(IMPR)=44.992 E(VDW )=1711.763 E(ELEC)=-22928.200 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=33.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18090.167 grad(E)=0.520 E(BOND)=587.170 E(ANGL)=211.136 | | E(DIHE)=2247.342 E(IMPR)=44.937 E(VDW )=1711.576 E(ELEC)=-22927.881 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=33.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18090.645 grad(E)=0.382 E(BOND)=586.973 E(ANGL)=211.093 | | E(DIHE)=2247.302 E(IMPR)=44.873 E(VDW )=1712.100 E(ELEC)=-22928.451 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=33.427 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18090.677 grad(E)=0.479 E(BOND)=586.941 E(ANGL)=211.098 | | E(DIHE)=2247.292 E(IMPR)=44.917 E(VDW )=1712.278 E(ELEC)=-22928.641 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=33.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-18091.207 grad(E)=0.366 E(BOND)=586.876 E(ANGL)=211.034 | | E(DIHE)=2247.317 E(IMPR)=44.742 E(VDW )=1712.834 E(ELEC)=-22929.315 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=33.313 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18091.236 grad(E)=0.451 E(BOND)=586.899 E(ANGL)=211.040 | | E(DIHE)=2247.327 E(IMPR)=44.742 E(VDW )=1712.997 E(ELEC)=-22929.508 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=33.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18091.672 grad(E)=0.601 E(BOND)=587.541 E(ANGL)=211.187 | | E(DIHE)=2247.254 E(IMPR)=44.886 E(VDW )=1713.525 E(ELEC)=-22931.293 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=33.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18091.678 grad(E)=0.537 E(BOND)=587.462 E(ANGL)=211.164 | | E(DIHE)=2247.262 E(IMPR)=44.842 E(VDW )=1713.469 E(ELEC)=-22931.108 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=33.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18092.099 grad(E)=0.488 E(BOND)=588.200 E(ANGL)=211.384 | | E(DIHE)=2247.150 E(IMPR)=44.829 E(VDW )=1713.935 E(ELEC)=-22932.829 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=33.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18092.100 grad(E)=0.464 E(BOND)=588.160 E(ANGL)=211.371 | | E(DIHE)=2247.155 E(IMPR)=44.817 E(VDW )=1713.913 E(ELEC)=-22932.748 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=33.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18092.478 grad(E)=0.452 E(BOND)=588.304 E(ANGL)=211.382 | | E(DIHE)=2247.100 E(IMPR)=44.783 E(VDW )=1714.282 E(ELEC)=-22933.534 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=33.155 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18092.494 grad(E)=0.555 E(BOND)=588.359 E(ANGL)=211.397 | | E(DIHE)=2247.086 E(IMPR)=44.823 E(VDW )=1714.379 E(ELEC)=-22933.735 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=33.147 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18092.889 grad(E)=0.428 E(BOND)=588.360 E(ANGL)=211.339 | | E(DIHE)=2247.026 E(IMPR)=44.775 E(VDW )=1714.859 E(ELEC)=-22934.396 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=33.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18092.889 grad(E)=0.428 E(BOND)=588.360 E(ANGL)=211.339 | | E(DIHE)=2247.026 E(IMPR)=44.775 E(VDW )=1714.859 E(ELEC)=-22934.396 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=33.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18093.237 grad(E)=0.322 E(BOND)=588.260 E(ANGL)=211.233 | | E(DIHE)=2247.019 E(IMPR)=44.743 E(VDW )=1715.127 E(ELEC)=-22934.739 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=33.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-18093.343 grad(E)=0.477 E(BOND)=588.234 E(ANGL)=211.174 | | E(DIHE)=2247.015 E(IMPR)=44.813 E(VDW )=1715.382 E(ELEC)=-22935.058 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=33.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18093.573 grad(E)=0.728 E(BOND)=588.265 E(ANGL)=211.220 | | E(DIHE)=2247.007 E(IMPR)=44.945 E(VDW )=1715.902 E(ELEC)=-22936.009 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=33.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18093.647 grad(E)=0.460 E(BOND)=588.229 E(ANGL)=211.188 | | E(DIHE)=2247.008 E(IMPR)=44.798 E(VDW )=1715.728 E(ELEC)=-22935.696 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=33.083 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18094.019 grad(E)=0.324 E(BOND)=588.211 E(ANGL)=211.251 | | E(DIHE)=2246.963 E(IMPR)=44.818 E(VDW )=1716.054 E(ELEC)=-22936.423 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=33.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-18094.060 grad(E)=0.423 E(BOND)=588.236 E(ANGL)=211.304 | | E(DIHE)=2246.944 E(IMPR)=44.894 E(VDW )=1716.206 E(ELEC)=-22936.757 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=33.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18094.494 grad(E)=0.327 E(BOND)=588.005 E(ANGL)=211.190 | | E(DIHE)=2247.028 E(IMPR)=44.798 E(VDW )=1716.591 E(ELEC)=-22937.212 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=33.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18094.521 grad(E)=0.409 E(BOND)=587.966 E(ANGL)=211.177 | | E(DIHE)=2247.056 E(IMPR)=44.815 E(VDW )=1716.716 E(ELEC)=-22937.355 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=33.049 | | 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= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-18094.900 grad(E)=0.518 E(BOND)=587.496 E(ANGL)=210.823 | | E(DIHE)=2247.183 E(IMPR)=44.658 E(VDW )=1717.106 E(ELEC)=-22937.273 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=33.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18094.905 grad(E)=0.460 E(BOND)=587.535 E(ANGL)=210.854 | | E(DIHE)=2247.169 E(IMPR)=44.651 E(VDW )=1717.062 E(ELEC)=-22937.282 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=33.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18095.231 grad(E)=0.476 E(BOND)=587.263 E(ANGL)=210.699 | | E(DIHE)=2247.112 E(IMPR)=44.731 E(VDW )=1717.317 E(ELEC)=-22937.476 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=33.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18095.239 grad(E)=0.409 E(BOND)=587.288 E(ANGL)=210.712 | | E(DIHE)=2247.119 E(IMPR)=44.690 E(VDW )=1717.282 E(ELEC)=-22937.451 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=33.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18095.593 grad(E)=0.330 E(BOND)=587.255 E(ANGL)=210.867 | | E(DIHE)=2247.110 E(IMPR)=44.647 E(VDW )=1717.425 E(ELEC)=-22938.022 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=33.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18095.639 grad(E)=0.454 E(BOND)=587.278 E(ANGL)=210.972 | | E(DIHE)=2247.106 E(IMPR)=44.689 E(VDW )=1717.502 E(ELEC)=-22938.316 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=33.094 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18095.827 grad(E)=0.732 E(BOND)=587.563 E(ANGL)=211.197 | | E(DIHE)=2247.173 E(IMPR)=44.869 E(VDW )=1717.640 E(ELEC)=-22939.377 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=33.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18095.901 grad(E)=0.451 E(BOND)=587.442 E(ANGL)=211.105 | | E(DIHE)=2247.149 E(IMPR)=44.707 E(VDW )=1717.590 E(ELEC)=-22939.011 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=33.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18096.240 grad(E)=0.308 E(BOND)=587.659 E(ANGL)=211.077 | | E(DIHE)=2247.189 E(IMPR)=44.732 E(VDW )=1717.600 E(ELEC)=-22939.594 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=33.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18096.275 grad(E)=0.397 E(BOND)=587.788 E(ANGL)=211.084 | | E(DIHE)=2247.207 E(IMPR)=44.800 E(VDW )=1717.606 E(ELEC)=-22939.853 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=33.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18096.579 grad(E)=0.445 E(BOND)=587.916 E(ANGL)=210.847 | | E(DIHE)=2247.187 E(IMPR)=44.871 E(VDW )=1717.511 E(ELEC)=-22940.020 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=33.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18096.580 grad(E)=0.468 E(BOND)=587.926 E(ANGL)=210.837 | | E(DIHE)=2247.186 E(IMPR)=44.884 E(VDW )=1717.506 E(ELEC)=-22940.028 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=33.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18096.860 grad(E)=0.432 E(BOND)=588.030 E(ANGL)=210.617 | | E(DIHE)=2247.164 E(IMPR)=44.931 E(VDW )=1717.335 E(ELEC)=-22940.074 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=33.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18096.862 grad(E)=0.398 E(BOND)=588.017 E(ANGL)=210.631 | | E(DIHE)=2247.166 E(IMPR)=44.912 E(VDW )=1717.347 E(ELEC)=-22940.071 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=33.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18097.151 grad(E)=0.280 E(BOND)=588.081 E(ANGL)=210.662 | | E(DIHE)=2247.200 E(IMPR)=44.798 E(VDW )=1717.195 E(ELEC)=-22940.229 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=33.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18097.214 grad(E)=0.388 E(BOND)=588.170 E(ANGL)=210.711 | | E(DIHE)=2247.228 E(IMPR)=44.788 E(VDW )=1717.087 E(ELEC)=-22940.343 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=33.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18097.513 grad(E)=0.447 E(BOND)=588.484 E(ANGL)=210.914 | | E(DIHE)=2247.265 E(IMPR)=44.630 E(VDW )=1716.812 E(ELEC)=-22940.768 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=33.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18097.517 grad(E)=0.400 E(BOND)=588.444 E(ANGL)=210.888 | | E(DIHE)=2247.261 E(IMPR)=44.627 E(VDW )=1716.839 E(ELEC)=-22940.726 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=33.178 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18097.787 grad(E)=0.404 E(BOND)=588.553 E(ANGL)=210.930 | | E(DIHE)=2247.180 E(IMPR)=44.639 E(VDW )=1716.566 E(ELEC)=-22940.844 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=33.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18097.790 grad(E)=0.363 E(BOND)=588.536 E(ANGL)=210.922 | | E(DIHE)=2247.187 E(IMPR)=44.621 E(VDW )=1716.591 E(ELEC)=-22940.833 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=33.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.086 grad(E)=0.259 E(BOND)=588.252 E(ANGL)=210.774 | | E(DIHE)=2247.127 E(IMPR)=44.599 E(VDW )=1716.384 E(ELEC)=-22940.442 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=33.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18098.117 grad(E)=0.339 E(BOND)=588.156 E(ANGL)=210.728 | | E(DIHE)=2247.102 E(IMPR)=44.631 E(VDW )=1716.292 E(ELEC)=-22940.263 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=33.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18098.391 grad(E)=0.437 E(BOND)=587.632 E(ANGL)=210.714 | | E(DIHE)=2247.108 E(IMPR)=44.595 E(VDW )=1716.029 E(ELEC)=-22939.688 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=33.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18098.391 grad(E)=0.420 E(BOND)=587.649 E(ANGL)=210.713 | | E(DIHE)=2247.108 E(IMPR)=44.590 E(VDW )=1716.039 E(ELEC)=-22939.710 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=33.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.599 grad(E)=0.461 E(BOND)=587.471 E(ANGL)=210.798 | | E(DIHE)=2247.038 E(IMPR)=44.671 E(VDW )=1715.770 E(ELEC)=-22939.545 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=33.232 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18098.612 grad(E)=0.363 E(BOND)=587.496 E(ANGL)=210.775 | | E(DIHE)=2247.051 E(IMPR)=44.621 E(VDW )=1715.822 E(ELEC)=-22939.578 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=33.234 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.113 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.223 E(NOE)= 2.487 ========== spectrum 1 restraint 530 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.275 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.315 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.295 E(NOE)= 4.359 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 3 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 3 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.847 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.077 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 102 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HG1 R= 4.083 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.133 E(NOE)= 0.889 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.113 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.223 E(NOE)= 2.487 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB1 R= 3.431 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 468 ========== set-i-atoms 11 LYS HA set-j-atoms 23 LYS HN R= 3.817 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.117 E(NOE)= 0.689 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.813 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 485 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.353 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.372 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.162 E(NOE)= 1.307 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.720 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 530 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.275 ========== spectrum 1 restraint 580 ========== set-i-atoms 59 ILE HA set-j-atoms 63 LYS HN R= 4.062 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.315 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.295 E(NOE)= 4.359 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.841 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.131 E(NOE)= 0.853 ========== spectrum 1 restraint 591 ========== set-i-atoms 13 ARG HN set-j-atoms 13 ARG HB1 R= 3.710 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.281 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.590 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.150 E(NOE)= 1.127 ========== spectrum 1 restraint 1131 ========== set-i-atoms 97 THR HN set-j-atoms 98 GLU HB1 98 GLU HB2 R= 4.970 NOE= 0.00 (- 0.00/+ 4.83) Delta= -0.140 E(NOE)= 0.980 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 20 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(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 $RMS_NOE set to 0.241784E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.514 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.514487 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 C | 10 N ) 1.268 1.329 -0.061 0.922 250.000 ( 81 N | 81 CA ) 1.402 1.458 -0.056 0.779 250.000 ( 82 N | 82 CA ) 1.407 1.458 -0.051 0.659 250.000 ( 90 C | 91 N ) 1.279 1.329 -0.050 0.637 250.000 ( 97 C | 98 N ) 1.267 1.329 -0.062 0.968 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191905E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 29 CB | 29 OG1 | 29 HG1 ) 103.827 109.500 -5.673 0.490 50.000 ( 34 HN | 34 N | 34 CA ) 113.088 119.237 -6.149 0.576 50.000 ( 34 CB | 34 CG | 34 HG ) 101.529 109.249 -7.720 0.908 50.000 ( 36 HN | 36 N | 36 CA ) 112.146 119.237 -7.091 0.766 50.000 ( 36 N | 36 CA | 36 CB ) 104.302 110.476 -6.174 2.903 250.000 ( 36 CB | 36 CG | 36 HG1 ) 102.426 108.724 -6.298 0.604 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.551 120.002 -5.450 0.452 50.000 ( 49 N | 49 CA | 49 C ) 107.083 112.500 -5.417 2.234 250.000 ( 63 HN | 63 N | 63 CA ) 113.186 119.237 -6.051 0.558 50.000 ( 63 CA | 63 CB | 63 CG ) 119.753 114.059 5.694 2.469 250.000 ( 75 HH21| 75 NH2 | 75 HH22) 113.970 120.002 -6.032 0.554 50.000 ( 78 CA | 78 CB | 78 HB ) 99.536 108.278 -8.741 1.164 50.000 ( 78 HB | 78 CB | 78 CG1 ) 115.646 108.128 7.518 0.861 50.000 ( 78 C | 79 N | 79 HN ) 113.665 119.249 -5.584 0.475 50.000 ( 81 HN | 81 N | 81 CA ) 111.139 119.237 -8.098 0.999 50.000 ( 80 C | 81 N | 81 HN ) 126.314 119.249 7.066 0.760 50.000 ( 91 CA | 91 CB | 91 HB ) 102.898 108.278 -5.379 0.441 50.000 ( 98 CA | 98 CB | 98 HB2 ) 104.044 109.283 -5.239 0.418 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.102 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10213 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 170.951 180.000 9.049 2.494 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.546 180.000 5.454 0.906 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.300 180.000 7.700 1.806 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.570 180.000 5.430 0.898 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 172.237 180.000 7.763 1.836 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 174.100 180.000 5.900 1.060 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.661 180.000 5.339 0.868 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -171.088 180.000 -8.912 2.419 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 174.482 180.000 5.518 0.927 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -170.649 180.000 -9.351 2.663 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.913 180.000 -5.087 0.788 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.915 180.000 5.085 0.788 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.083 180.000 -5.917 1.066 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.206 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20577 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 4856 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4856 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 157024 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3562.873 grad(E)=2.719 E(BOND)=54.280 E(ANGL)=168.982 | | E(DIHE)=449.410 E(IMPR)=44.621 E(VDW )=-388.365 E(ELEC)=-3927.004 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=33.234 | | 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 | ------------------------------------------------------------------------------- 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 4856 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_10.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= 4856 current= 0 HEAP: maximum use= 2340167 current use= 822672 X-PLOR: total CPU time= 904.2100 s X-PLOR: entry time at 23:46:32 3-Feb-04 X-PLOR: exit time at 00:01:36 4-Feb-04