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 22:40:05 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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_7.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1265.72 COOR>REMARK E-NOE_restraints: 26.3891 COOR>REMARK E-CDIH_restraints: 0.765896 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.154503E-02 COOR>REMARK RMS-CDIH_restraints: 0.321006 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 18 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 22:53:58 created by user: COOR>ATOM 1 HA GLU 1 2.225 -1.030 -1.535 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.294 0.711 -2.354 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.563000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.656000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.198000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.058000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.535000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.820000 X-PLOR>evaluate ($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= 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) 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= 1610(MAXA= 36000) NBOND= 1614(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 111(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1631(MAXA= 36000) NBOND= 1628(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 118(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2279(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 1805(MAXA= 36000) NBOND= 1744(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 1967(MAXA= 36000) NBOND= 1852(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 230(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2615(MAXA= 36000) NBOND= 2284(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1988(MAXA= 36000) NBOND= 1866(MAXB= 36000) NTHETA= 3059(MAXT= 36000) NGRP= 237(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2636(MAXA= 36000) NBOND= 2298(MAXB= 36000) NTHETA= 3275(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2021(MAXA= 36000) NBOND= 1888(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2669(MAXA= 36000) NBOND= 2320(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2285(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2933(MAXA= 36000) NBOND= 2496(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2489(MAXA= 36000) NBOND= 2200(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3137(MAXA= 36000) NBOND= 2632(MAXB= 36000) NTHETA= 3442(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3257(MAXA= 36000) NBOND= 2712(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2816(MAXA= 36000) NBOND= 2418(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3464(MAXA= 36000) NBOND= 2850(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2822(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3470(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3056(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3704(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3272(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3920(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3452(MAXA= 36000) NBOND= 2842(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4100(MAXA= 36000) NBOND= 3274(MAXB= 36000) NTHETA= 3763(MAXT= 36000) NGRP= 941(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3512(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4160(MAXA= 36000) NBOND= 3314(MAXB= 36000) NTHETA= 3783(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3698(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4346(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3869(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3686(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4517(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3902(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3917(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4565(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4130(MAXA= 36000) NBOND= 3294(MAXB= 36000) NTHETA= 3773(MAXT= 36000) NGRP= 951(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4778(MAXA= 36000) NBOND= 3726(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 1167(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4211(MAXA= 36000) NBOND= 3348(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4859(MAXA= 36000) NBOND= 3780(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4283(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4385(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5033(MAXA= 36000) NBOND= 3896(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4385(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5033(MAXA= 36000) NBOND= 3896(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4514(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5162(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4820(MAXA= 36000) NBOND= 3754(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1181(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5468(MAXA= 36000) NBOND= 4186(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4823(MAXA= 36000) NBOND= 3756(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 1182(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5471(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4220(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5555(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4919(MAXA= 36000) NBOND= 3820(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5567(MAXA= 36000) NBOND= 4252(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4919(MAXA= 36000) NBOND= 3820(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5567(MAXA= 36000) NBOND= 4252(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4922(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5570(MAXA= 36000) NBOND= 4254(MAXB= 36000) NTHETA= 4253(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4922(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5570(MAXA= 36000) NBOND= 4254(MAXB= 36000) NTHETA= 4253(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5573(MAXA= 36000) NBOND= 4256(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5594(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5594(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5594(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5594(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(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= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(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 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 3 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN: 2 atoms have been selected out of 4946 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 4946 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4946 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 4946 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4946 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4946 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4946 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3360 atoms have been selected out of 4946 SELRPN: 3360 atoms have been selected out of 4946 SELRPN: 3360 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4946 SELRPN: 1586 atoms have been selected out of 4946 SELRPN: 1586 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10080 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12355 exclusions, 4145 interactions(1-4) and 8210 GB exclusions NBONDS: found 473938 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9575.698 grad(E)=15.415 E(BOND)=204.494 E(ANGL)=184.262 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1032.500 E(ELEC)=-11770.828 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9664.005 grad(E)=14.244 E(BOND)=209.204 E(ANGL)=191.203 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1023.810 E(ELEC)=-11862.096 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9790.405 grad(E)=13.791 E(BOND)=292.668 E(ANGL)=310.586 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=996.460 E(ELEC)=-12163.993 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9947.776 grad(E)=12.878 E(BOND)=410.313 E(ANGL)=237.789 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=974.417 E(ELEC)=-12344.168 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10016.446 grad(E)=13.138 E(BOND)=631.013 E(ANGL)=192.822 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=950.116 E(ELEC)=-12564.270 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10232.861 grad(E)=12.822 E(BOND)=670.325 E(ANGL)=195.389 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=952.413 E(ELEC)=-12824.861 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-10367.929 grad(E)=14.196 E(BOND)=948.997 E(ANGL)=214.735 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=969.814 E(ELEC)=-13275.347 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10714.787 grad(E)=16.280 E(BOND)=802.697 E(ANGL)=267.762 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1012.704 E(ELEC)=-13571.823 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10714.853 grad(E)=16.184 E(BOND)=802.958 E(ANGL)=264.476 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1011.737 E(ELEC)=-13567.898 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11083.807 grad(E)=14.579 E(BOND)=774.978 E(ANGL)=258.879 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1054.446 E(ELEC)=-13945.982 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11084.883 grad(E)=14.359 E(BOND)=770.103 E(ANGL)=247.675 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1050.943 E(ELEC)=-13927.477 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11219.843 grad(E)=13.404 E(BOND)=551.714 E(ANGL)=227.929 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1041.509 E(ELEC)=-13814.868 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11226.499 grad(E)=12.871 E(BOND)=579.887 E(ANGL)=211.935 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1042.866 E(ELEC)=-13835.060 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11289.397 grad(E)=12.499 E(BOND)=501.174 E(ANGL)=195.697 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1039.015 E(ELEC)=-13799.156 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11306.805 grad(E)=12.809 E(BOND)=452.026 E(ANGL)=199.067 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1036.117 E(ELEC)=-13767.888 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11365.199 grad(E)=13.104 E(BOND)=391.545 E(ANGL)=278.823 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1019.504 E(ELEC)=-13828.945 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11367.839 grad(E)=12.797 E(BOND)=399.673 E(ANGL)=254.970 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1022.101 E(ELEC)=-13818.455 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11463.513 grad(E)=12.659 E(BOND)=355.958 E(ANGL)=250.981 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1013.805 E(ELEC)=-13858.131 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11552.083 grad(E)=13.508 E(BOND)=359.574 E(ANGL)=254.008 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1005.920 E(ELEC)=-13945.458 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11744.439 grad(E)=13.864 E(BOND)=499.804 E(ANGL)=226.045 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=974.960 E(ELEC)=-14219.121 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11744.903 grad(E)=13.985 E(BOND)=511.327 E(ANGL)=228.912 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=974.164 E(ELEC)=-14233.178 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11804.231 grad(E)=13.984 E(BOND)=816.945 E(ANGL)=247.633 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=940.002 E(ELEC)=-14582.683 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11860.233 grad(E)=12.528 E(BOND)=655.643 E(ANGL)=199.138 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=951.298 E(ELEC)=-14440.185 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11896.335 grad(E)=12.368 E(BOND)=609.381 E(ANGL)=199.098 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=948.344 E(ELEC)=-14427.031 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11922.196 grad(E)=12.597 E(BOND)=558.052 E(ANGL)=205.697 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=943.486 E(ELEC)=-14403.304 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474264 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11973.773 grad(E)=13.183 E(BOND)=486.454 E(ANGL)=237.268 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=952.724 E(ELEC)=-14424.092 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11975.549 grad(E)=12.888 E(BOND)=495.155 E(ANGL)=225.298 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=950.982 E(ELEC)=-14420.857 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12054.670 grad(E)=12.632 E(BOND)=459.089 E(ANGL)=227.645 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=970.694 E(ELEC)=-14485.971 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12078.321 grad(E)=12.929 E(BOND)=458.775 E(ANGL)=243.562 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=996.514 E(ELEC)=-14551.046 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-12076.460 grad(E)=14.891 E(BOND)=445.980 E(ANGL)=262.863 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1017.131 E(ELEC)=-14576.307 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-12128.599 grad(E)=12.630 E(BOND)=445.472 E(ANGL)=209.636 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1005.583 E(ELEC)=-14563.163 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-12185.060 grad(E)=12.369 E(BOND)=470.305 E(ANGL)=205.005 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1016.769 E(ELEC)=-14651.012 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-12229.665 grad(E)=12.774 E(BOND)=581.257 E(ANGL)=219.770 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1048.641 E(ELEC)=-14853.206 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0012 ----------------------- | Etotal =-12255.345 grad(E)=13.419 E(BOND)=736.456 E(ANGL)=228.501 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1128.658 E(ELEC)=-15122.834 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-12285.557 grad(E)=12.616 E(BOND)=643.586 E(ANGL)=207.525 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1086.673 E(ELEC)=-14997.213 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12360.435 grad(E)=12.461 E(BOND)=560.500 E(ANGL)=201.755 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1115.814 E(ELEC)=-15012.377 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-12372.534 grad(E)=12.839 E(BOND)=529.182 E(ANGL)=210.403 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1135.916 E(ELEC)=-15021.908 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-12420.635 grad(E)=12.970 E(BOND)=412.337 E(ANGL)=256.564 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1129.788 E(ELEC)=-14993.198 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-12432.634 grad(E)=12.547 E(BOND)=435.884 E(ANGL)=228.650 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1131.116 E(ELEC)=-15002.157 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12475.302 grad(E)=12.547 E(BOND)=424.331 E(ANGL)=222.667 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1119.976 E(ELEC)=-15016.149 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- 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 4946 X-PLOR> vector do (refx=x) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1899 atoms have been selected out of 4946 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4946 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4946 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4946 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4946 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4946 SELRPN: 0 atoms have been selected out of 4946 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14838 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12355 exclusions, 4145 interactions(1-4) and 8210 GB exclusions NBONDS: found 474837 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 =-12475.302 grad(E)=12.547 E(BOND)=424.331 E(ANGL)=222.667 | | E(DIHE)=730.490 E(IMPR)=16.228 E(VDW )=1119.976 E(ELEC)=-15016.149 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=26.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12487.693 grad(E)=12.236 E(BOND)=415.512 E(ANGL)=221.532 | | E(DIHE)=730.458 E(IMPR)=16.280 E(VDW )=1118.418 E(ELEC)=-15016.970 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=26.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12592.453 grad(E)=9.627 E(BOND)=348.738 E(ANGL)=212.363 | | E(DIHE)=730.168 E(IMPR)=9.535 E(VDW )=1104.658 E(ELEC)=-15024.366 | | E(HARM)=0.050 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=25.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-12697.668 grad(E)=6.181 E(BOND)=288.673 E(ANGL)=201.541 | | E(DIHE)=729.707 E(IMPR)=9.719 E(VDW )=1083.350 E(ELEC)=-15036.328 | | E(HARM)=0.301 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=24.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-12728.690 grad(E)=5.937 E(BOND)=290.942 E(ANGL)=195.332 | | E(DIHE)=729.207 E(IMPR)=19.185 E(VDW )=1061.063 E(ELEC)=-15049.561 | | E(HARM)=0.824 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=23.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12818.761 grad(E)=4.257 E(BOND)=278.966 E(ANGL)=190.024 | | E(DIHE)=728.106 E(IMPR)=19.321 E(VDW )=1024.313 E(ELEC)=-15082.845 | | E(HARM)=1.274 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=21.552 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-12865.426 grad(E)=6.004 E(BOND)=326.682 E(ANGL)=191.117 | | E(DIHE)=726.562 E(IMPR)=19.716 E(VDW )=977.989 E(ELEC)=-15129.609 | | E(HARM)=2.596 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=18.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13020.202 grad(E)=5.160 E(BOND)=381.035 E(ANGL)=161.934 | | E(DIHE)=723.147 E(IMPR)=34.187 E(VDW )=894.238 E(ELEC)=-15237.462 | | E(HARM)=7.320 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=12.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13023.115 grad(E)=5.932 E(BOND)=402.915 E(ANGL)=162.406 | | E(DIHE)=722.614 E(IMPR)=36.558 E(VDW )=883.247 E(ELEC)=-15254.463 | | E(HARM)=8.422 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=11.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13128.512 grad(E)=6.475 E(BOND)=462.266 E(ANGL)=179.588 | | E(DIHE)=716.444 E(IMPR)=47.598 E(VDW )=800.558 E(ELEC)=-15370.726 | | E(HARM)=20.926 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13140.257 grad(E)=4.855 E(BOND)=421.470 E(ANGL)=169.846 | | E(DIHE)=717.873 E(IMPR)=44.805 E(VDW )=817.311 E(ELEC)=-15343.109 | | E(HARM)=17.292 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13224.877 grad(E)=4.418 E(BOND)=378.467 E(ANGL)=172.290 | | E(DIHE)=715.191 E(IMPR)=45.811 E(VDW )=787.980 E(ELEC)=-15360.198 | | E(HARM)=23.953 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=7.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13228.335 grad(E)=5.170 E(BOND)=380.910 E(ANGL)=175.621 | | E(DIHE)=714.549 E(IMPR)=46.276 E(VDW )=781.436 E(ELEC)=-15364.367 | | E(HARM)=25.903 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13314.456 grad(E)=4.844 E(BOND)=306.811 E(ANGL)=179.943 | | E(DIHE)=712.036 E(IMPR)=48.332 E(VDW )=757.260 E(ELEC)=-15366.211 | | E(HARM)=36.760 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=8.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13314.518 grad(E)=4.758 E(BOND)=307.034 E(ANGL)=179.454 | | E(DIHE)=712.096 E(IMPR)=48.247 E(VDW )=757.819 E(ELEC)=-15366.168 | | E(HARM)=36.431 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=8.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13363.692 grad(E)=5.650 E(BOND)=305.455 E(ANGL)=178.147 | | E(DIHE)=709.732 E(IMPR)=51.882 E(VDW )=732.530 E(ELEC)=-15398.234 | | E(HARM)=46.792 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=8.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-13374.669 grad(E)=3.702 E(BOND)=285.441 E(ANGL)=174.289 | | E(DIHE)=710.410 E(IMPR)=50.683 E(VDW )=739.678 E(ELEC)=-15388.669 | | E(HARM)=43.424 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13428.344 grad(E)=2.770 E(BOND)=270.737 E(ANGL)=171.604 | | E(DIHE)=709.060 E(IMPR)=52.559 E(VDW )=727.243 E(ELEC)=-15420.312 | | E(HARM)=51.243 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13444.836 grad(E)=4.046 E(BOND)=280.882 E(ANGL)=175.146 | | E(DIHE)=707.897 E(IMPR)=54.845 E(VDW )=717.158 E(ELEC)=-15449.884 | | E(HARM)=59.644 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=8.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13516.233 grad(E)=3.631 E(BOND)=304.208 E(ANGL)=169.353 | | E(DIHE)=705.888 E(IMPR)=61.398 E(VDW )=702.961 E(ELEC)=-15547.777 | | E(HARM)=77.945 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=8.099 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13516.258 grad(E)=3.699 E(BOND)=305.577 E(ANGL)=169.516 | | E(DIHE)=705.852 E(IMPR)=61.535 E(VDW )=702.746 E(ELEC)=-15549.635 | | E(HARM)=78.332 E(CDIH)=1.722 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13575.141 grad(E)=3.234 E(BOND)=323.487 E(ANGL)=183.313 | | E(DIHE)=703.657 E(IMPR)=65.996 E(VDW )=693.823 E(ELEC)=-15658.727 | | E(HARM)=102.966 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=8.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13575.144 grad(E)=3.212 E(BOND)=323.077 E(ANGL)=183.140 | | E(DIHE)=703.672 E(IMPR)=65.960 E(VDW )=693.864 E(ELEC)=-15657.970 | | E(HARM)=102.777 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=8.417 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13612.564 grad(E)=3.627 E(BOND)=342.275 E(ANGL)=183.912 | | E(DIHE)=702.078 E(IMPR)=69.332 E(VDW )=689.802 E(ELEC)=-15731.146 | | E(HARM)=121.649 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=8.113 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13613.559 grad(E)=3.094 E(BOND)=334.701 E(ANGL)=182.986 | | E(DIHE)=702.295 E(IMPR)=68.814 E(VDW )=690.204 E(ELEC)=-15720.998 | | E(HARM)=118.870 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13659.207 grad(E)=2.497 E(BOND)=355.317 E(ANGL)=171.633 | | E(DIHE)=701.280 E(IMPR)=69.377 E(VDW )=688.682 E(ELEC)=-15785.416 | | E(HARM)=130.806 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=7.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-13662.925 grad(E)=3.228 E(BOND)=372.071 E(ANGL)=170.638 | | E(DIHE)=700.924 E(IMPR)=69.696 E(VDW )=688.493 E(ELEC)=-15809.754 | | E(HARM)=135.716 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=7.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13712.649 grad(E)=3.546 E(BOND)=371.260 E(ANGL)=178.743 | | E(DIHE)=699.421 E(IMPR)=70.816 E(VDW )=688.269 E(ELEC)=-15887.072 | | E(HARM)=157.352 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=6.853 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13712.650 grad(E)=3.542 E(BOND)=371.219 E(ANGL)=178.717 | | E(DIHE)=699.423 E(IMPR)=70.815 E(VDW )=688.267 E(ELEC)=-15886.974 | | E(HARM)=157.322 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13761.270 grad(E)=2.803 E(BOND)=331.613 E(ANGL)=186.949 | | E(DIHE)=697.442 E(IMPR)=70.736 E(VDW )=687.944 E(ELEC)=-15927.365 | | E(HARM)=182.691 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=6.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13761.280 grad(E)=2.765 E(BOND)=331.693 E(ANGL)=186.685 | | E(DIHE)=697.469 E(IMPR)=70.731 E(VDW )=687.924 E(ELEC)=-15926.800 | | E(HARM)=182.308 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=6.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13796.136 grad(E)=2.349 E(BOND)=309.437 E(ANGL)=185.934 | | E(DIHE)=696.429 E(IMPR)=69.724 E(VDW )=691.812 E(ELEC)=-15953.227 | | E(HARM)=195.477 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=7.135 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13797.082 grad(E)=2.756 E(BOND)=309.661 E(ANGL)=186.596 | | E(DIHE)=696.231 E(IMPR)=69.568 E(VDW )=692.690 E(ELEC)=-15958.355 | | E(HARM)=198.194 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=7.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13834.854 grad(E)=3.004 E(BOND)=311.674 E(ANGL)=186.203 | | E(DIHE)=694.693 E(IMPR)=66.928 E(VDW )=698.991 E(ELEC)=-16014.695 | | E(HARM)=212.510 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13834.978 grad(E)=3.185 E(BOND)=313.369 E(ANGL)=186.607 | | E(DIHE)=694.601 E(IMPR)=66.787 E(VDW )=699.423 E(ELEC)=-16018.126 | | E(HARM)=213.447 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=7.524 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13880.316 grad(E)=2.601 E(BOND)=316.467 E(ANGL)=181.603 | | E(DIHE)=692.356 E(IMPR)=64.455 E(VDW )=705.251 E(ELEC)=-16080.842 | | E(HARM)=230.726 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=8.078 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13882.175 grad(E)=3.133 E(BOND)=323.584 E(ANGL)=182.575 | | E(DIHE)=691.818 E(IMPR)=63.957 E(VDW )=706.991 E(ELEC)=-16096.474 | | E(HARM)=235.416 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=8.270 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13915.189 grad(E)=3.432 E(BOND)=340.392 E(ANGL)=187.227 | | E(DIHE)=689.329 E(IMPR)=62.439 E(VDW )=717.105 E(ELEC)=-16182.409 | | E(HARM)=260.537 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=9.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13917.626 grad(E)=2.667 E(BOND)=329.939 E(ANGL)=184.590 | | E(DIHE)=689.827 E(IMPR)=62.701 E(VDW )=714.781 E(ELEC)=-16164.451 | | E(HARM)=254.981 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=9.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13945.723 grad(E)=2.242 E(BOND)=338.528 E(ANGL)=190.169 | | E(DIHE)=688.286 E(IMPR)=61.572 E(VDW )=721.244 E(ELEC)=-16225.650 | | E(HARM)=270.258 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=9.289 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14838 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14215.981 grad(E)=2.315 E(BOND)=338.528 E(ANGL)=190.169 | | E(DIHE)=688.286 E(IMPR)=61.572 E(VDW )=721.244 E(ELEC)=-16225.650 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=9.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14224.309 grad(E)=1.682 E(BOND)=332.596 E(ANGL)=187.973 | | E(DIHE)=688.115 E(IMPR)=61.826 E(VDW )=720.710 E(ELEC)=-16225.301 | | E(HARM)=0.009 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-14230.934 grad(E)=2.012 E(BOND)=329.283 E(ANGL)=184.852 | | E(DIHE)=687.776 E(IMPR)=62.345 E(VDW )=719.692 E(ELEC)=-16224.607 | | E(HARM)=0.076 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=8.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-14247.681 grad(E)=1.545 E(BOND)=324.003 E(ANGL)=182.075 | | E(DIHE)=687.372 E(IMPR)=63.021 E(VDW )=719.228 E(ELEC)=-16233.000 | | E(HARM)=0.241 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=8.489 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-14252.701 grad(E)=2.316 E(BOND)=326.540 E(ANGL)=181.887 | | E(DIHE)=687.014 E(IMPR)=63.691 E(VDW )=718.936 E(ELEC)=-16240.795 | | E(HARM)=0.535 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=8.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-14277.579 grad(E)=2.061 E(BOND)=324.075 E(ANGL)=183.355 | | E(DIHE)=686.566 E(IMPR)=66.004 E(VDW )=719.336 E(ELEC)=-16268.103 | | E(HARM)=1.621 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=7.524 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-14278.082 grad(E)=2.367 E(BOND)=325.929 E(ANGL)=184.652 | | E(DIHE)=686.502 E(IMPR)=66.409 E(VDW )=719.472 E(ELEC)=-16272.583 | | E(HARM)=1.874 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=7.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-14300.484 grad(E)=2.540 E(BOND)=328.381 E(ANGL)=192.763 | | E(DIHE)=685.182 E(IMPR)=68.521 E(VDW )=719.182 E(ELEC)=-16307.924 | | E(HARM)=4.356 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=7.155 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-14300.796 grad(E)=2.260 E(BOND)=326.331 E(ANGL)=191.223 | | E(DIHE)=685.317 E(IMPR)=68.279 E(VDW )=719.157 E(ELEC)=-16304.215 | | E(HARM)=4.032 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-14324.215 grad(E)=2.052 E(BOND)=333.371 E(ANGL)=197.359 | | E(DIHE)=684.295 E(IMPR)=70.208 E(VDW )=722.380 E(ELEC)=-16347.370 | | E(HARM)=6.861 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=7.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-14324.628 grad(E)=2.335 E(BOND)=336.798 E(ANGL)=198.827 | | E(DIHE)=684.144 E(IMPR)=70.523 E(VDW )=722.936 E(ELEC)=-16353.913 | | E(HARM)=7.379 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=7.172 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-14354.394 grad(E)=2.230 E(BOND)=344.583 E(ANGL)=200.182 | | E(DIHE)=683.088 E(IMPR)=72.223 E(VDW )=731.206 E(ELEC)=-16405.720 | | E(HARM)=11.933 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=7.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14356.308 grad(E)=2.857 E(BOND)=352.713 E(ANGL)=202.145 | | E(DIHE)=682.753 E(IMPR)=72.840 E(VDW )=734.105 E(ELEC)=-16422.722 | | E(HARM)=13.748 E(CDIH)=0.632 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-14390.404 grad(E)=2.496 E(BOND)=350.557 E(ANGL)=202.700 | | E(DIHE)=680.589 E(IMPR)=74.193 E(VDW )=746.436 E(ELEC)=-16476.167 | | E(HARM)=22.797 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=7.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14390.617 grad(E)=2.696 E(BOND)=352.231 E(ANGL)=203.356 | | E(DIHE)=680.408 E(IMPR)=74.324 E(VDW )=747.569 E(ELEC)=-16480.784 | | E(HARM)=23.709 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=7.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14423.214 grad(E)=2.458 E(BOND)=350.172 E(ANGL)=210.813 | | E(DIHE)=678.076 E(IMPR)=75.351 E(VDW )=759.698 E(ELEC)=-16541.276 | | E(HARM)=34.891 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=8.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14423.352 grad(E)=2.622 E(BOND)=351.575 E(ANGL)=211.755 | | E(DIHE)=677.916 E(IMPR)=75.434 E(VDW )=760.596 E(ELEC)=-16545.522 | | E(HARM)=35.773 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=8.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14449.192 grad(E)=3.189 E(BOND)=355.131 E(ANGL)=217.274 | | E(DIHE)=676.145 E(IMPR)=75.524 E(VDW )=772.596 E(ELEC)=-16605.463 | | E(HARM)=49.485 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=8.270 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-14449.923 grad(E)=2.710 E(BOND)=351.182 E(ANGL)=215.832 | | E(DIHE)=676.393 E(IMPR)=75.491 E(VDW )=770.800 E(ELEC)=-16596.867 | | E(HARM)=47.355 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=8.233 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14486.551 grad(E)=2.137 E(BOND)=339.619 E(ANGL)=212.799 | | E(DIHE)=674.490 E(IMPR)=74.996 E(VDW )=780.658 E(ELEC)=-16639.863 | | E(HARM)=60.620 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14492.790 grad(E)=3.016 E(BOND)=343.958 E(ANGL)=213.781 | | E(DIHE)=673.346 E(IMPR)=74.840 E(VDW )=787.364 E(ELEC)=-16666.785 | | E(HARM)=69.893 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=8.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14532.596 grad(E)=3.262 E(BOND)=347.940 E(ANGL)=217.703 | | E(DIHE)=669.843 E(IMPR)=73.652 E(VDW )=810.187 E(ELEC)=-16760.234 | | E(HARM)=96.740 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=8.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14532.816 grad(E)=3.031 E(BOND)=345.613 E(ANGL)=216.852 | | E(DIHE)=670.080 E(IMPR)=73.704 E(VDW )=808.450 E(ELEC)=-16753.676 | | E(HARM)=94.697 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=8.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14567.374 grad(E)=2.922 E(BOND)=348.006 E(ANGL)=211.326 | | E(DIHE)=667.869 E(IMPR)=73.242 E(VDW )=835.310 E(ELEC)=-16837.315 | | E(HARM)=122.755 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=9.233 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-14568.047 grad(E)=2.553 E(BOND)=344.234 E(ANGL)=211.225 | | E(DIHE)=668.129 E(IMPR)=73.256 E(VDW )=831.731 E(ELEC)=-16827.029 | | E(HARM)=119.087 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=9.135 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-14595.034 grad(E)=2.304 E(BOND)=345.698 E(ANGL)=203.409 | | E(DIHE)=666.724 E(IMPR)=72.935 E(VDW )=846.971 E(ELEC)=-16878.042 | | E(HARM)=136.454 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14595.233 grad(E)=2.502 E(BOND)=347.530 E(ANGL)=203.064 | | E(DIHE)=666.597 E(IMPR)=72.920 E(VDW )=848.513 E(ELEC)=-16882.865 | | E(HARM)=138.173 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14622.370 grad(E)=2.256 E(BOND)=361.168 E(ANGL)=202.463 | | E(DIHE)=665.038 E(IMPR)=72.750 E(VDW )=860.464 E(ELEC)=-16950.562 | | E(HARM)=155.596 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14622.425 grad(E)=2.357 E(BOND)=362.683 E(ANGL)=202.695 | | E(DIHE)=664.966 E(IMPR)=72.749 E(VDW )=861.067 E(ELEC)=-16953.784 | | E(HARM)=156.465 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=9.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14643.889 grad(E)=2.402 E(BOND)=370.122 E(ANGL)=201.745 | | E(DIHE)=663.941 E(IMPR)=72.407 E(VDW )=867.808 E(ELEC)=-17002.372 | | E(HARM)=171.624 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=9.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14644.167 grad(E)=2.147 E(BOND)=367.518 E(ANGL)=201.399 | | E(DIHE)=664.042 E(IMPR)=72.427 E(VDW )=867.055 E(ELEC)=-16997.406 | | E(HARM)=170.011 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=9.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14666.952 grad(E)=1.936 E(BOND)=359.471 E(ANGL)=200.080 | | E(DIHE)=662.950 E(IMPR)=71.843 E(VDW )=869.122 E(ELEC)=-17021.286 | | E(HARM)=180.003 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14668.684 grad(E)=2.517 E(BOND)=361.217 E(ANGL)=200.708 | | E(DIHE)=662.569 E(IMPR)=71.709 E(VDW )=870.236 E(ELEC)=-17030.016 | | E(HARM)=183.842 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=9.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14694.052 grad(E)=2.144 E(BOND)=351.980 E(ANGL)=207.851 | | E(DIHE)=660.991 E(IMPR)=71.903 E(VDW )=874.209 E(ELEC)=-17069.890 | | E(HARM)=197.315 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=10.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14694.081 grad(E)=2.219 E(BOND)=352.241 E(ANGL)=208.278 | | E(DIHE)=660.938 E(IMPR)=71.920 E(VDW )=874.400 E(ELEC)=-17071.302 | | E(HARM)=197.819 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=10.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14714.877 grad(E)=2.043 E(BOND)=343.441 E(ANGL)=211.946 | | E(DIHE)=659.599 E(IMPR)=72.159 E(VDW )=878.821 E(ELEC)=-17100.986 | | E(HARM)=208.701 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=10.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14714.930 grad(E)=2.149 E(BOND)=343.747 E(ANGL)=212.320 | | E(DIHE)=659.530 E(IMPR)=72.182 E(VDW )=879.105 E(ELEC)=-17102.581 | | E(HARM)=209.316 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=10.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14734.463 grad(E)=2.083 E(BOND)=344.703 E(ANGL)=214.604 | | E(DIHE)=657.612 E(IMPR)=73.777 E(VDW )=881.814 E(ELEC)=-17138.112 | | E(HARM)=219.969 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=10.030 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14734.463 grad(E)=2.077 E(BOND)=344.658 E(ANGL)=214.588 | | E(DIHE)=657.617 E(IMPR)=73.772 E(VDW )=881.804 E(ELEC)=-17138.006 | | E(HARM)=219.936 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=10.030 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14753.141 grad(E)=2.041 E(BOND)=358.124 E(ANGL)=220.552 | | E(DIHE)=655.303 E(IMPR)=75.631 E(VDW )=881.565 E(ELEC)=-17185.208 | | E(HARM)=229.693 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=10.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4946 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4946 atoms have been selected out of 4946 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4946 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38713 15.64626 14.16572 velocity [A/ps] : 0.00701 -0.01251 -0.00664 ang. mom. [amu A/ps] : 15843.22545 66420.56760 -56798.19034 kin. ener. [Kcal/mol] : 0.07380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38713 15.64626 14.16572 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)=-13522.308 E(kin)=1460.526 temperature=99.066 | | Etotal =-14982.834 grad(E)=2.130 E(BOND)=358.124 E(ANGL)=220.552 | | E(DIHE)=655.303 E(IMPR)=75.631 E(VDW )=881.565 E(ELEC)=-17185.208 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=10.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12166.385 E(kin)=1290.883 temperature=87.559 | | Etotal =-13457.267 grad(E)=16.115 E(BOND)=818.289 E(ANGL)=567.500 | | E(DIHE)=647.179 E(IMPR)=91.479 E(VDW )=859.393 E(ELEC)=-16930.613 | | E(HARM)=473.983 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=11.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12678.256 E(kin)=1255.088 temperature=85.131 | | Etotal =-13933.344 grad(E)=13.340 E(BOND)=639.057 E(ANGL)=446.647 | | E(DIHE)=651.546 E(IMPR)=87.016 E(VDW )=906.625 E(ELEC)=-17049.301 | | E(HARM)=371.236 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=11.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=428.774 E(kin)=148.226 temperature=10.054 | | Etotal =351.750 grad(E)=2.331 E(BOND)=85.159 E(ANGL)=78.350 | | E(DIHE)=2.690 E(IMPR)=5.222 E(VDW )=37.990 E(ELEC)=103.199 | | E(HARM)=167.063 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=0.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12314.127 E(kin)=1488.807 temperature=100.984 | | Etotal =-13802.934 grad(E)=15.578 E(BOND)=634.343 E(ANGL)=532.396 | | E(DIHE)=645.735 E(IMPR)=96.771 E(VDW )=932.910 E(ELEC)=-17115.519 | | E(HARM)=454.019 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=13.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12223.041 E(kin)=1506.125 temperature=102.159 | | Etotal =-13729.166 grad(E)=14.590 E(BOND)=679.201 E(ANGL)=504.810 | | E(DIHE)=646.187 E(IMPR)=98.009 E(VDW )=897.731 E(ELEC)=-17063.664 | | E(HARM)=491.451 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=13.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.858 E(kin)=103.785 temperature=7.040 | | Etotal =112.114 grad(E)=1.512 E(BOND)=74.230 E(ANGL)=53.913 | | E(DIHE)=1.466 E(IMPR)=2.987 E(VDW )=15.437 E(ELEC)=64.494 | | E(HARM)=26.587 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=0.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12450.649 E(kin)=1380.606 temperature=93.645 | | Etotal =-13831.255 grad(E)=13.965 E(BOND)=659.129 E(ANGL)=475.729 | | E(DIHE)=648.867 E(IMPR)=92.513 E(VDW )=902.178 E(ELEC)=-17056.482 | | E(HARM)=431.343 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=12.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=380.818 E(kin)=179.237 temperature=12.157 | | Etotal =280.305 grad(E)=2.062 E(BOND)=82.365 E(ANGL)=73.269 | | E(DIHE)=3.446 E(IMPR)=6.951 E(VDW )=29.335 E(ELEC)=86.350 | | E(HARM)=133.871 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12300.576 E(kin)=1539.671 temperature=104.434 | | Etotal =-13840.247 grad(E)=13.594 E(BOND)=633.408 E(ANGL)=438.529 | | E(DIHE)=657.150 E(IMPR)=89.771 E(VDW )=900.697 E(ELEC)=-17024.102 | | E(HARM)=445.280 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=15.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12320.533 E(kin)=1473.602 temperature=99.953 | | Etotal =-13794.135 grad(E)=14.268 E(BOND)=663.707 E(ANGL)=487.450 | | E(DIHE)=651.495 E(IMPR)=92.571 E(VDW )=934.966 E(ELEC)=-17079.849 | | E(HARM)=438.568 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=13.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.342 E(kin)=86.334 temperature=5.856 | | Etotal =83.620 grad(E)=1.279 E(BOND)=65.506 E(ANGL)=38.180 | | E(DIHE)=3.193 E(IMPR)=2.397 E(VDW )=20.464 E(ELEC)=31.289 | | E(HARM)=9.142 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=0.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12407.277 E(kin)=1411.605 temperature=95.748 | | Etotal =-13818.882 grad(E)=14.066 E(BOND)=660.655 E(ANGL)=479.636 | | E(DIHE)=649.743 E(IMPR)=92.532 E(VDW )=913.108 E(ELEC)=-17064.271 | | E(HARM)=433.752 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=12.886 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=317.069 E(kin)=160.698 temperature=10.900 | | Etotal =234.558 grad(E)=1.844 E(BOND)=77.186 E(ANGL)=63.995 | | E(DIHE)=3.584 E(IMPR)=5.842 E(VDW )=30.858 E(ELEC)=73.611 | | E(HARM)=109.486 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=1.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12391.141 E(kin)=1418.548 temperature=96.219 | | Etotal =-13809.689 grad(E)=14.449 E(BOND)=689.932 E(ANGL)=466.921 | | E(DIHE)=659.885 E(IMPR)=88.021 E(VDW )=914.977 E(ELEC)=-17074.157 | | E(HARM)=429.211 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=12.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12363.479 E(kin)=1487.679 temperature=100.908 | | Etotal =-13851.158 grad(E)=14.190 E(BOND)=649.286 E(ANGL)=476.113 | | E(DIHE)=656.763 E(IMPR)=87.581 E(VDW )=894.370 E(ELEC)=-17064.601 | | E(HARM)=432.933 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=13.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.115 E(kin)=60.588 temperature=4.110 | | Etotal =57.445 grad(E)=0.657 E(BOND)=51.111 E(ANGL)=23.908 | | E(DIHE)=1.566 E(IMPR)=1.261 E(VDW )=10.977 E(ELEC)=19.981 | | E(HARM)=8.037 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=1.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12396.327 E(kin)=1430.623 temperature=97.038 | | Etotal =-13826.951 grad(E)=14.097 E(BOND)=657.813 E(ANGL)=478.755 | | E(DIHE)=651.498 E(IMPR)=91.294 E(VDW )=908.423 E(ELEC)=-17064.354 | | E(HARM)=433.547 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=12.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.554 E(kin)=146.187 temperature=9.916 | | Etotal =205.629 grad(E)=1.631 E(BOND)=71.732 E(ANGL)=56.716 | | E(DIHE)=4.415 E(IMPR)=5.530 E(VDW )=28.462 E(ELEC)=64.527 | | E(HARM)=94.903 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.39006 15.64965 14.16506 velocity [A/ps] : -0.00160 0.03794 0.00841 ang. mom. [amu A/ps] : 72570.20015 21989.70015 56782.82929 kin. ener. [Kcal/mol] : 0.44714 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: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4946 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.39006 15.64965 14.16506 velocity [A/ps] : 0.02770 0.02547 0.01597 ang. mom. [amu A/ps] : -39897.15295 -11158.83526 50109.30450 kin. ener. [Kcal/mol] : 0.49377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.39006 15.64965 14.16506 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)=-11253.213 E(kin)=2985.687 temperature=202.516 | | Etotal =-14238.900 grad(E)=14.191 E(BOND)=689.932 E(ANGL)=466.921 | | E(DIHE)=659.885 E(IMPR)=88.021 E(VDW )=914.977 E(ELEC)=-17074.157 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=12.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9351.090 E(kin)=2805.696 temperature=190.307 | | Etotal =-12156.785 grad(E)=22.931 E(BOND)=1245.311 E(ANGL)=839.410 | | E(DIHE)=653.296 E(IMPR)=103.266 E(VDW )=874.666 E(ELEC)=-16770.173 | | E(HARM)=873.823 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=15.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10093.061 E(kin)=2637.489 temperature=178.898 | | Etotal =-12730.549 grad(E)=20.998 E(BOND)=1066.223 E(ANGL)=747.460 | | E(DIHE)=655.358 E(IMPR)=94.411 E(VDW )=949.260 E(ELEC)=-16968.063 | | E(HARM)=703.560 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=16.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=625.024 E(kin)=188.341 temperature=12.775 | | Etotal =523.054 grad(E)=1.814 E(BOND)=107.798 E(ANGL)=87.320 | | E(DIHE)=5.759 E(IMPR)=5.197 E(VDW )=50.143 E(ELEC)=122.826 | | E(HARM)=302.489 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9402.259 E(kin)=2972.424 temperature=201.616 | | Etotal =-12374.683 grad(E)=23.246 E(BOND)=1141.151 E(ANGL)=896.513 | | E(DIHE)=646.542 E(IMPR)=105.893 E(VDW )=981.421 E(ELEC)=-16973.702 | | E(HARM)=801.303 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=20.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9362.397 E(kin)=2962.930 temperature=200.972 | | Etotal =-12325.327 grad(E)=22.475 E(BOND)=1164.828 E(ANGL)=838.996 | | E(DIHE)=648.038 E(IMPR)=103.301 E(VDW )=928.413 E(ELEC)=-16863.004 | | E(HARM)=829.988 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=18.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.803 E(kin)=101.460 temperature=6.882 | | Etotal =100.424 grad(E)=0.998 E(BOND)=74.889 E(ANGL)=54.735 | | E(DIHE)=1.869 E(IMPR)=2.426 E(VDW )=31.430 E(ELEC)=55.086 | | E(HARM)=19.796 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=1.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9727.729 E(kin)=2800.209 temperature=189.935 | | Etotal =-12527.938 grad(E)=21.737 E(BOND)=1115.525 E(ANGL)=793.228 | | E(DIHE)=651.698 E(IMPR)=98.856 E(VDW )=938.837 E(ELEC)=-16915.533 | | E(HARM)=766.774 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=17.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=573.633 E(kin)=222.174 temperature=15.070 | | Etotal =427.652 grad(E)=1.640 E(BOND)=105.096 E(ANGL)=86.053 | | E(DIHE)=5.633 E(IMPR)=6.017 E(VDW )=43.125 E(ELEC)=108.718 | | E(HARM)=223.477 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9380.567 E(kin)=2934.935 temperature=199.074 | | Etotal =-12315.502 grad(E)=22.279 E(BOND)=1184.976 E(ANGL)=845.686 | | E(DIHE)=661.822 E(IMPR)=103.376 E(VDW )=920.500 E(ELEC)=-16868.956 | | E(HARM)=805.945 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=25.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9417.502 E(kin)=2943.297 temperature=199.641 | | Etotal =-12360.799 grad(E)=22.328 E(BOND)=1156.855 E(ANGL)=825.534 | | E(DIHE)=649.383 E(IMPR)=102.142 E(VDW )=957.026 E(ELEC)=-16875.908 | | E(HARM)=801.669 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=17.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.397 E(kin)=85.194 temperature=5.779 | | Etotal =85.729 grad(E)=0.917 E(BOND)=63.663 E(ANGL)=43.685 | | E(DIHE)=6.585 E(IMPR)=2.134 E(VDW )=23.385 E(ELEC)=49.678 | | E(HARM)=8.464 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=3.835 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9624.320 E(kin)=2847.905 temperature=193.170 | | Etotal =-12472.225 grad(E)=21.934 E(BOND)=1129.302 E(ANGL)=803.997 | | E(DIHE)=650.926 E(IMPR)=99.951 E(VDW )=944.900 E(ELEC)=-16902.325 | | E(HARM)=778.405 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=17.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=490.785 E(kin)=199.691 temperature=13.545 | | Etotal =361.361 grad(E)=1.466 E(BOND)=95.362 E(ANGL)=76.189 | | E(DIHE)=6.066 E(IMPR)=5.297 E(VDW )=38.673 E(ELEC)=95.139 | | E(HARM)=183.273 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=2.983 | | 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 477451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9431.369 E(kin)=3034.582 temperature=205.832 | | Etotal =-12465.950 grad(E)=21.539 E(BOND)=1098.831 E(ANGL)=772.716 | | E(DIHE)=671.814 E(IMPR)=102.555 E(VDW )=967.064 E(ELEC)=-16865.497 | | E(HARM)=763.462 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=16.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9402.937 E(kin)=2960.161 temperature=200.785 | | Etotal =-12363.098 grad(E)=22.340 E(BOND)=1151.188 E(ANGL)=826.923 | | E(DIHE)=665.908 E(IMPR)=102.455 E(VDW )=933.247 E(ELEC)=-16854.122 | | E(HARM)=787.480 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=18.172 | | 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)=15.540 E(kin)=60.877 temperature=4.129 | | Etotal =61.036 grad(E)=0.650 E(BOND)=49.536 E(ANGL)=35.304 | | E(DIHE)=4.218 E(IMPR)=2.131 E(VDW )=22.591 E(ELEC)=34.757 | | E(HARM)=11.844 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9568.974 E(kin)=2875.969 temperature=195.074 | | Etotal =-12444.943 grad(E)=22.036 E(BOND)=1134.773 E(ANGL)=809.728 | | E(DIHE)=654.672 E(IMPR)=100.577 E(VDW )=941.987 E(ELEC)=-16890.274 | | E(HARM)=780.674 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=17.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=435.777 E(kin)=182.200 temperature=12.358 | | Etotal =317.963 grad(E)=1.323 E(BOND)=86.740 E(ANGL)=69.020 | | E(DIHE)=8.610 E(IMPR)=4.832 E(VDW )=35.704 E(ELEC)=86.754 | | E(HARM)=158.878 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=2.951 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.39107 15.64773 14.16806 velocity [A/ps] : -0.04399 -0.05358 0.01154 ang. mom. [amu A/ps] : 41033.23279 -85433.40027 79940.29496 kin. ener. [Kcal/mol] : 1.45976 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: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4946 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.39107 15.64773 14.16806 velocity [A/ps] : -0.05075 0.02557 -0.02734 ang. mom. [amu A/ps] : 71037.55299 185561.97481 12770.61287 kin. ener. [Kcal/mol] : 1.17538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.39107 15.64773 14.16806 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)=-8708.383 E(kin)=4521.030 temperature=306.657 | | Etotal =-13229.413 grad(E)=21.097 E(BOND)=1098.831 E(ANGL)=772.716 | | E(DIHE)=671.814 E(IMPR)=102.555 E(VDW )=967.064 E(ELEC)=-16865.497 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=16.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6321.467 E(kin)=4262.512 temperature=289.122 | | Etotal =-10583.978 grad(E)=29.421 E(BOND)=1731.080 E(ANGL)=1218.013 | | E(DIHE)=662.949 E(IMPR)=107.425 E(VDW )=857.062 E(ELEC)=-16456.386 | | E(HARM)=1261.002 E(CDIH)=10.401 E(NCS )=0.000 E(NOE )=24.475 | | 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)=-7305.163 E(kin)=4031.629 temperature=273.461 | | Etotal =-11336.792 grad(E)=27.254 E(BOND)=1534.462 E(ANGL)=1072.772 | | E(DIHE)=668.052 E(IMPR)=101.411 E(VDW )=959.811 E(ELEC)=-16670.539 | | E(HARM)=972.035 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=19.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=798.164 E(kin)=224.628 temperature=15.236 | | Etotal =696.660 grad(E)=1.888 E(BOND)=133.426 E(ANGL)=112.910 | | E(DIHE)=5.537 E(IMPR)=3.849 E(VDW )=69.512 E(ELEC)=157.468 | | E(HARM)=424.416 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=1.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6378.545 E(kin)=4416.619 temperature=299.575 | | Etotal =-10795.164 grad(E)=29.660 E(BOND)=1703.401 E(ANGL)=1272.105 | | E(DIHE)=657.425 E(IMPR)=107.132 E(VDW )=1012.986 E(ELEC)=-16713.390 | | E(HARM)=1134.961 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=24.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6321.479 E(kin)=4437.516 temperature=300.992 | | Etotal =-10758.995 grad(E)=28.911 E(BOND)=1679.040 E(ANGL)=1178.330 | | E(DIHE)=658.797 E(IMPR)=108.420 E(VDW )=933.960 E(ELEC)=-16518.082 | | E(HARM)=1172.867 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=21.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.950 E(kin)=104.575 temperature=7.093 | | Etotal =107.224 grad(E)=0.980 E(BOND)=90.324 E(ANGL)=77.563 | | E(DIHE)=1.493 E(IMPR)=3.761 E(VDW )=46.906 E(ELEC)=82.455 | | E(HARM)=24.621 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6813.321 E(kin)=4234.572 temperature=287.227 | | Etotal =-11047.894 grad(E)=28.083 E(BOND)=1606.751 E(ANGL)=1125.551 | | E(DIHE)=663.424 E(IMPR)=104.916 E(VDW )=946.886 E(ELEC)=-16594.310 | | E(HARM)=1072.451 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=20.511 | | 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 100 steps ----------------------- | E(kin)+E(total)=748.818 E(kin)=268.110 temperature=18.186 | | Etotal =576.089 grad(E)=1.717 E(BOND)=134.930 E(ANGL)=110.308 | | E(DIHE)=6.153 E(IMPR)=5.173 E(VDW )=60.689 E(ELEC)=146.998 | | E(HARM)=316.940 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6455.122 E(kin)=4459.767 temperature=302.501 | | Etotal =-10914.889 grad(E)=28.281 E(BOND)=1675.833 E(ANGL)=1148.483 | | E(DIHE)=665.387 E(IMPR)=107.194 E(VDW )=942.312 E(ELEC)=-16604.427 | | E(HARM)=1118.712 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=23.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6431.305 E(kin)=4435.238 temperature=300.838 | | Etotal =-10866.544 grad(E)=28.682 E(BOND)=1661.232 E(ANGL)=1162.467 | | E(DIHE)=659.304 E(IMPR)=104.963 E(VDW )=959.487 E(ELEC)=-16571.904 | | E(HARM)=1124.086 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=25.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.917 E(kin)=96.009 temperature=6.512 | | Etotal =98.237 grad(E)=0.943 E(BOND)=76.944 E(ANGL)=65.189 | | E(DIHE)=3.478 E(IMPR)=3.332 E(VDW )=27.477 E(ELEC)=56.304 | | E(HARM)=7.917 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6685.983 E(kin)=4301.461 temperature=291.764 | | Etotal =-10987.444 grad(E)=28.282 E(BOND)=1624.911 E(ANGL)=1137.856 | | E(DIHE)=662.051 E(IMPR)=104.932 E(VDW )=951.086 E(ELEC)=-16586.842 | | E(HARM)=1089.663 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=22.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=637.660 E(kin)=244.832 temperature=16.607 | | Etotal =481.433 grad(E)=1.530 E(BOND)=121.534 E(ANGL)=99.153 | | E(DIHE)=5.748 E(IMPR)=4.642 E(VDW )=52.368 E(ELEC)=124.795 | | E(HARM)=259.963 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6560.418 E(kin)=4571.500 temperature=310.080 | | Etotal =-11131.918 grad(E)=27.323 E(BOND)=1493.623 E(ANGL)=1096.254 | | E(DIHE)=680.200 E(IMPR)=111.692 E(VDW )=912.528 E(ELEC)=-16510.018 | | E(HARM)=1057.229 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=19.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6493.019 E(kin)=4443.704 temperature=301.412 | | Etotal =-10936.723 grad(E)=28.570 E(BOND)=1640.077 E(ANGL)=1161.232 | | E(DIHE)=677.717 E(IMPR)=110.080 E(VDW )=919.753 E(ELEC)=-16586.909 | | E(HARM)=1114.391 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=20.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.096 E(kin)=82.408 temperature=5.590 | | Etotal =89.495 grad(E)=0.889 E(BOND)=76.206 E(ANGL)=54.569 | | E(DIHE)=3.869 E(IMPR)=2.287 E(VDW )=11.203 E(ELEC)=49.214 | | E(HARM)=40.349 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6637.742 E(kin)=4337.022 temperature=294.176 | | Etotal =-10974.763 grad(E)=28.354 E(BOND)=1628.703 E(ANGL)=1143.700 | | E(DIHE)=665.967 E(IMPR)=106.219 E(VDW )=943.253 E(ELEC)=-16586.858 | | E(HARM)=1095.845 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=21.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=558.635 E(kin)=224.607 temperature=15.235 | | Etotal =419.902 grad(E)=1.403 E(BOND)=112.129 E(ANGL)=90.666 | | E(DIHE)=8.634 E(IMPR)=4.737 E(VDW )=47.668 E(ELEC)=110.842 | | E(HARM)=226.290 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38762 15.65393 14.16559 velocity [A/ps] : -0.01695 -0.00023 -0.01037 ang. mom. [amu A/ps] : 201909.46562 67957.92526 -70639.37615 kin. ener. [Kcal/mol] : 0.11668 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: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4946 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38762 15.65393 14.16559 velocity [A/ps] : 0.04846 0.01817 0.00998 ang. mom. [amu A/ps] : 136546.58157 150165.88893 266261.81438 kin. ener. [Kcal/mol] : 0.82116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38762 15.65393 14.16559 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)=-6443.906 E(kin)=5745.242 temperature=389.694 | | Etotal =-12189.148 grad(E)=26.825 E(BOND)=1493.623 E(ANGL)=1096.254 | | E(DIHE)=680.200 E(IMPR)=111.692 E(VDW )=912.528 E(ELEC)=-16510.018 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=19.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3292.272 E(kin)=5698.399 temperature=386.516 | | Etotal =-8990.671 grad(E)=34.077 E(BOND)=2279.356 E(ANGL)=1573.376 | | E(DIHE)=674.474 E(IMPR)=121.989 E(VDW )=752.242 E(ELEC)=-16062.836 | | E(HARM)=1624.184 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=33.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4638.122 E(kin)=5381.316 temperature=365.009 | | Etotal =-10019.439 grad(E)=31.985 E(BOND)=1974.472 E(ANGL)=1408.258 | | E(DIHE)=677.341 E(IMPR)=114.804 E(VDW )=882.452 E(ELEC)=-16343.296 | | E(HARM)=1231.301 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=26.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1021.993 E(kin)=216.207 temperature=14.665 | | Etotal =900.190 grad(E)=1.686 E(BOND)=157.022 E(ANGL)=121.008 | | E(DIHE)=2.185 E(IMPR)=5.373 E(VDW )=96.095 E(ELEC)=226.989 | | E(HARM)=555.332 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=5.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3366.368 E(kin)=5898.325 temperature=400.077 | | Etotal =-9264.693 grad(E)=34.713 E(BOND)=2291.023 E(ANGL)=1599.770 | | E(DIHE)=658.652 E(IMPR)=113.889 E(VDW )=947.025 E(ELEC)=-16310.871 | | E(HARM)=1399.626 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=30.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3301.020 E(kin)=5916.640 temperature=401.319 | | Etotal =-9217.661 grad(E)=33.961 E(BOND)=2179.532 E(ANGL)=1568.197 | | E(DIHE)=666.799 E(IMPR)=124.712 E(VDW )=844.819 E(ELEC)=-16094.562 | | E(HARM)=1456.214 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=27.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.570 E(kin)=92.144 temperature=6.250 | | Etotal =109.096 grad(E)=0.722 E(BOND)=97.569 E(ANGL)=70.244 | | E(DIHE)=3.778 E(IMPR)=4.469 E(VDW )=62.652 E(ELEC)=91.158 | | E(HARM)=49.651 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=2.720 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3969.571 E(kin)=5648.978 temperature=383.164 | | Etotal =-9618.550 grad(E)=32.973 E(BOND)=2077.002 E(ANGL)=1488.227 | | E(DIHE)=672.070 E(IMPR)=119.758 E(VDW )=863.635 E(ELEC)=-16218.929 | | E(HARM)=1343.757 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=26.857 | | 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 100 steps ----------------------- | E(kin)+E(total)=985.348 E(kin)=315.057 temperature=21.370 | | Etotal =756.197 grad(E)=1.630 E(BOND)=166.133 E(ANGL)=127.215 | | E(DIHE)=6.108 E(IMPR)=6.998 E(VDW )=83.270 E(ELEC)=213.035 | | E(HARM)=409.970 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.432 | | 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 478345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3449.833 E(kin)=5856.836 temperature=397.263 | | Etotal =-9306.669 grad(E)=33.773 E(BOND)=2125.122 E(ANGL)=1584.049 | | E(DIHE)=677.068 E(IMPR)=108.660 E(VDW )=903.280 E(ELEC)=-16157.574 | | E(HARM)=1415.677 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=29.462 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3445.992 E(kin)=5907.863 temperature=400.724 | | Etotal =-9353.855 grad(E)=33.696 E(BOND)=2150.539 E(ANGL)=1533.793 | | E(DIHE)=665.020 E(IMPR)=110.586 E(VDW )=924.340 E(ELEC)=-16186.030 | | E(HARM)=1412.399 E(CDIH)=7.677 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.151 E(kin)=76.302 temperature=5.175 | | Etotal =72.659 grad(E)=0.633 E(BOND)=83.451 E(ANGL)=63.962 | | E(DIHE)=5.124 E(IMPR)=1.757 E(VDW )=39.314 E(ELEC)=62.078 | | E(HARM)=13.490 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=2.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3795.045 E(kin)=5735.273 temperature=389.017 | | Etotal =-9530.318 grad(E)=33.214 E(BOND)=2101.514 E(ANGL)=1503.416 | | E(DIHE)=669.720 E(IMPR)=116.701 E(VDW )=883.870 E(ELEC)=-16207.963 | | E(HARM)=1366.638 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=841.648 E(kin)=288.111 temperature=19.542 | | Etotal =631.310 grad(E)=1.422 E(BOND)=148.065 E(ANGL)=112.313 | | E(DIHE)=6.684 E(IMPR)=7.237 E(VDW )=77.180 E(ELEC)=178.273 | | E(HARM)=336.390 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3407.974 E(kin)=6029.673 temperature=408.986 | | Etotal =-9437.647 grad(E)=33.086 E(BOND)=2074.547 E(ANGL)=1515.697 | | E(DIHE)=693.273 E(IMPR)=120.108 E(VDW )=930.208 E(ELEC)=-16207.397 | | E(HARM)=1394.935 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=28.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3436.692 E(kin)=5894.653 temperature=399.828 | | Etotal =-9331.345 grad(E)=33.706 E(BOND)=2145.493 E(ANGL)=1551.171 | | E(DIHE)=686.810 E(IMPR)=118.458 E(VDW )=905.047 E(ELEC)=-16204.247 | | E(HARM)=1434.466 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=22.031 | | 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)=35.318 E(kin)=65.533 temperature=4.445 | | Etotal =72.074 grad(E)=0.481 E(BOND)=81.026 E(ANGL)=50.540 | | E(DIHE)=3.550 E(IMPR)=6.756 E(VDW )=16.781 E(ELEC)=66.023 | | E(HARM)=22.141 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3705.457 E(kin)=5775.118 temperature=391.720 | | Etotal =-9480.575 grad(E)=33.337 E(BOND)=2112.509 E(ANGL)=1515.355 | | E(DIHE)=673.993 E(IMPR)=117.140 E(VDW )=889.165 E(ELEC)=-16207.034 | | E(HARM)=1383.595 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=25.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=745.432 E(kin)=260.946 temperature=17.700 | | Etotal =554.649 grad(E)=1.272 E(BOND)=135.817 E(ANGL)=102.600 | | E(DIHE)=9.561 E(IMPR)=7.160 E(VDW )=67.985 E(ELEC)=157.887 | | E(HARM)=293.008 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38173 15.65632 14.16491 velocity [A/ps] : -0.03724 -0.02459 -0.02076 ang. mom. [amu A/ps] : 56259.11482 241260.99173 -24767.50106 kin. ener. [Kcal/mol] : 0.71581 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: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4946 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38173 15.65632 14.16491 velocity [A/ps] : -0.01056 -0.01213 -0.02280 ang. mom. [amu A/ps] : 38261.79632 275488.54417 68546.78313 kin. ener. [Kcal/mol] : 0.23002 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38173 15.65632 14.16491 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)=-3341.145 E(kin)=7491.437 temperature=508.136 | | Etotal =-10832.582 grad(E)=32.584 E(BOND)=2074.547 E(ANGL)=1515.697 | | E(DIHE)=693.273 E(IMPR)=120.108 E(VDW )=930.208 E(ELEC)=-16207.397 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=28.518 | | 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 478007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-272.146 E(kin)=7053.711 temperature=478.446 | | Etotal =-7325.857 grad(E)=39.178 E(BOND)=2873.360 E(ANGL)=1941.540 | | E(DIHE)=695.643 E(IMPR)=126.181 E(VDW )=798.335 E(ELEC)=-15747.274 | | E(HARM)=1950.588 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=28.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1650.565 E(kin)=6861.877 temperature=465.434 | | Etotal =-8512.442 grad(E)=36.457 E(BOND)=2490.840 E(ANGL)=1770.704 | | E(DIHE)=691.389 E(IMPR)=121.657 E(VDW )=905.013 E(ELEC)=-16005.404 | | E(HARM)=1475.981 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=28.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1060.925 E(kin)=263.492 temperature=17.872 | | Etotal =987.015 grad(E)=1.650 E(BOND)=175.201 E(ANGL)=114.365 | | E(DIHE)=3.383 E(IMPR)=6.905 E(VDW )=77.184 E(ELEC)=178.687 | | E(HARM)=656.460 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=6.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-310.581 E(kin)=7375.083 temperature=500.244 | | Etotal =-7685.664 grad(E)=38.758 E(BOND)=2748.522 E(ANGL)=1964.889 | | E(DIHE)=682.313 E(IMPR)=130.396 E(VDW )=876.758 E(ELEC)=-15886.469 | | E(HARM)=1756.430 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=32.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-236.518 E(kin)=7386.214 temperature=500.999 | | Etotal =-7622.732 grad(E)=38.323 E(BOND)=2694.600 E(ANGL)=1921.952 | | E(DIHE)=688.764 E(IMPR)=128.758 E(VDW )=816.164 E(ELEC)=-15677.004 | | E(HARM)=1761.175 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=31.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.097 E(kin)=90.463 temperature=6.136 | | Etotal =100.922 grad(E)=0.530 E(BOND)=74.892 E(ANGL)=56.472 | | E(DIHE)=3.421 E(IMPR)=5.862 E(VDW )=37.078 E(ELEC)=82.197 | | E(HARM)=74.976 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-943.541 E(kin)=7124.046 temperature=483.216 | | Etotal =-8067.587 grad(E)=37.390 E(BOND)=2592.720 E(ANGL)=1846.328 | | E(DIHE)=690.077 E(IMPR)=125.208 E(VDW )=860.589 E(ELEC)=-15841.204 | | E(HARM)=1618.578 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=30.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1031.305 E(kin)=327.930 temperature=22.243 | | Etotal =830.715 grad(E)=1.540 E(BOND)=168.913 E(ANGL)=117.700 | | E(DIHE)=3.647 E(IMPR)=7.323 E(VDW )=75.098 E(ELEC)=215.184 | | E(HARM)=488.482 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-272.603 E(kin)=7291.126 temperature=494.549 | | Etotal =-7563.729 grad(E)=38.439 E(BOND)=2700.043 E(ANGL)=1983.508 | | E(DIHE)=676.770 E(IMPR)=134.299 E(VDW )=880.325 E(ELEC)=-15728.305 | | E(HARM)=1757.393 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=21.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-312.072 E(kin)=7361.244 temperature=499.305 | | Etotal =-7673.316 grad(E)=38.242 E(BOND)=2675.343 E(ANGL)=1930.928 | | E(DIHE)=676.096 E(IMPR)=132.085 E(VDW )=907.707 E(ELEC)=-15784.833 | | E(HARM)=1749.673 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=27.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.490 E(kin)=72.619 temperature=4.926 | | Etotal =75.320 grad(E)=0.449 E(BOND)=60.636 E(ANGL)=54.321 | | E(DIHE)=3.065 E(IMPR)=5.658 E(VDW )=25.067 E(ELEC)=50.457 | | E(HARM)=31.144 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=2.218 | | 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)=-733.052 E(kin)=7203.112 temperature=488.579 | | Etotal =-7936.163 grad(E)=37.674 E(BOND)=2620.261 E(ANGL)=1874.528 | | E(DIHE)=685.417 E(IMPR)=127.500 E(VDW )=876.295 E(ELEC)=-15822.414 | | E(HARM)=1662.276 E(CDIH)=10.519 E(NCS )=0.000 E(NOE )=29.455 | | 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 150 steps ----------------------- | E(kin)+E(total)=893.196 E(kin)=293.177 temperature=19.886 | | Etotal =704.623 grad(E)=1.345 E(BOND)=147.525 E(ANGL)=108.672 | | E(DIHE)=7.445 E(IMPR)=7.546 E(VDW )=66.803 E(ELEC)=180.067 | | E(HARM)=404.003 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-466.880 E(kin)=7475.630 temperature=507.064 | | Etotal =-7942.511 grad(E)=37.089 E(BOND)=2547.744 E(ANGL)=1802.579 | | E(DIHE)=685.821 E(IMPR)=124.479 E(VDW )=871.620 E(ELEC)=-15722.614 | | E(HARM)=1711.140 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=26.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-337.051 E(kin)=7406.915 temperature=502.403 | | Etotal =-7743.967 grad(E)=38.214 E(BOND)=2666.145 E(ANGL)=1906.289 | | E(DIHE)=682.840 E(IMPR)=122.744 E(VDW )=857.862 E(ELEC)=-15754.488 | | E(HARM)=1734.810 E(CDIH)=12.098 E(NCS )=0.000 E(NOE )=27.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.655 E(kin)=68.672 temperature=4.658 | | Etotal =112.281 grad(E)=0.559 E(BOND)=65.067 E(ANGL)=60.080 | | E(DIHE)=2.808 E(IMPR)=4.830 E(VDW )=12.843 E(ELEC)=52.887 | | E(HARM)=17.833 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-634.052 E(kin)=7254.063 temperature=492.035 | | Etotal =-7888.114 grad(E)=37.809 E(BOND)=2631.732 E(ANGL)=1882.468 | | E(DIHE)=684.772 E(IMPR)=126.311 E(VDW )=871.687 E(ELEC)=-15805.432 | | E(HARM)=1680.410 E(CDIH)=10.914 E(NCS )=0.000 E(NOE )=29.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=793.334 E(kin)=270.983 temperature=18.380 | | Etotal =618.424 grad(E)=1.221 E(BOND)=133.326 E(ANGL)=99.743 | | E(DIHE)=6.692 E(IMPR)=7.265 E(VDW )=58.753 E(ELEC)=160.881 | | E(HARM)=351.397 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=4.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00865 -0.04262 0.02873 ang. mom. [amu A/ps] : 164372.99444 -63257.69686 -54122.91012 kin. ener. [Kcal/mol] : 0.80277 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: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4946 SELRPN: 0 atoms have been selected out of 4946 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : -0.04500 -0.01898 0.01970 ang. mom. [amu A/ps] : 68629.05724 425585.93329-115636.77386 kin. ener. [Kcal/mol] : 0.81972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 12355 exclusions, 4145 interactions(1-4) and 8210 GB exclusions NBONDS: found 477980 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)=-939.849 E(kin)=7342.159 temperature=498.011 | | Etotal =-8282.007 grad(E)=36.549 E(BOND)=2547.744 E(ANGL)=1802.579 | | E(DIHE)=2057.464 E(IMPR)=124.479 E(VDW )=871.620 E(ELEC)=-15722.614 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=26.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-692.676 E(kin)=7497.195 temperature=508.527 | | Etotal =-8189.871 grad(E)=36.747 E(BOND)=2482.314 E(ANGL)=1962.579 | | E(DIHE)=1682.936 E(IMPR)=133.154 E(VDW )=689.854 E(ELEC)=-15196.456 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=42.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-740.057 E(kin)=7344.800 temperature=498.190 | | Etotal =-8084.856 grad(E)=36.599 E(BOND)=2498.739 E(ANGL)=1964.118 | | E(DIHE)=1865.973 E(IMPR)=125.206 E(VDW )=862.492 E(ELEC)=-15448.410 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=34.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.968 E(kin)=98.901 temperature=6.708 | | Etotal =143.089 grad(E)=0.303 E(BOND)=60.414 E(ANGL)=69.999 | | E(DIHE)=103.733 E(IMPR)=3.233 E(VDW )=90.148 E(ELEC)=197.546 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=7.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-926.095 E(kin)=7347.867 temperature=498.398 | | Etotal =-8273.962 grad(E)=36.445 E(BOND)=2466.762 E(ANGL)=2135.649 | | E(DIHE)=1638.927 E(IMPR)=165.921 E(VDW )=594.361 E(ELEC)=-15343.487 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=57.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-922.588 E(kin)=7396.707 temperature=501.711 | | Etotal =-8319.295 grad(E)=36.350 E(BOND)=2454.846 E(ANGL)=2065.639 | | E(DIHE)=1634.955 E(IMPR)=158.230 E(VDW )=562.086 E(ELEC)=-15259.226 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=49.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.991 E(kin)=81.877 temperature=5.554 | | Etotal =88.308 grad(E)=0.374 E(BOND)=63.590 E(ANGL)=58.021 | | E(DIHE)=14.221 E(IMPR)=9.836 E(VDW )=38.123 E(ELEC)=54.217 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=10.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-831.322 E(kin)=7370.753 temperature=499.950 | | Etotal =-8202.076 grad(E)=36.474 E(BOND)=2476.793 E(ANGL)=2014.879 | | E(DIHE)=1750.464 E(IMPR)=141.718 E(VDW )=712.289 E(ELEC)=-15353.818 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=41.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.675 E(kin)=94.426 temperature=6.405 | | Etotal =166.963 grad(E)=0.362 E(BOND)=65.791 E(ANGL)=81.913 | | E(DIHE)=137.199 E(IMPR)=18.062 E(VDW )=165.381 E(ELEC)=173.002 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=12.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1324.640 E(kin)=7451.952 temperature=505.458 | | Etotal =-8776.591 grad(E)=35.846 E(BOND)=2365.951 E(ANGL)=2053.710 | | E(DIHE)=1616.848 E(IMPR)=173.735 E(VDW )=637.410 E(ELEC)=-15686.946 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=53.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1138.389 E(kin)=7423.592 temperature=503.534 | | Etotal =-8561.981 grad(E)=36.057 E(BOND)=2416.428 E(ANGL)=2078.014 | | E(DIHE)=1643.920 E(IMPR)=171.135 E(VDW )=604.888 E(ELEC)=-15542.021 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=50.766 | | 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)=138.022 E(kin)=62.186 temperature=4.218 | | Etotal =146.055 grad(E)=0.415 E(BOND)=56.658 E(ANGL)=41.662 | | E(DIHE)=9.841 E(IMPR)=5.127 E(VDW )=19.960 E(ELEC)=121.752 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-933.678 E(kin)=7388.366 temperature=501.145 | | Etotal =-8322.044 grad(E)=36.335 E(BOND)=2456.671 E(ANGL)=2035.924 | | E(DIHE)=1714.950 E(IMPR)=151.524 E(VDW )=676.489 E(ELEC)=-15416.552 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=44.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.595 E(kin)=88.621 temperature=6.011 | | Etotal =233.410 grad(E)=0.428 E(BOND)=69.032 E(ANGL)=77.056 | | E(DIHE)=122.898 E(IMPR)=20.459 E(VDW )=144.672 E(ELEC)=181.012 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=11.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1488.788 E(kin)=7438.236 temperature=504.528 | | Etotal =-8927.024 grad(E)=35.489 E(BOND)=2351.245 E(ANGL)=1976.709 | | E(DIHE)=1600.422 E(IMPR)=187.105 E(VDW )=651.322 E(ELEC)=-15740.548 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=34.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1430.211 E(kin)=7391.438 temperature=501.353 | | Etotal =-8821.649 grad(E)=35.710 E(BOND)=2382.804 E(ANGL)=2035.868 | | E(DIHE)=1606.990 E(IMPR)=174.755 E(VDW )=688.316 E(ELEC)=-15762.124 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=38.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.927 E(kin)=55.528 temperature=3.766 | | Etotal =63.649 grad(E)=0.379 E(BOND)=45.852 E(ANGL)=40.757 | | E(DIHE)=8.792 E(IMPR)=8.307 E(VDW )=25.361 E(ELEC)=31.700 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=6.202 | | 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)=-1057.811 E(kin)=7389.134 temperature=501.197 | | Etotal =-8446.945 grad(E)=36.179 E(BOND)=2438.204 E(ANGL)=2035.910 | | E(DIHE)=1687.960 E(IMPR)=157.332 E(VDW )=679.446 E(ELEC)=-15502.945 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=43.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.702 E(kin)=81.626 temperature=5.537 | | Etotal =297.781 grad(E)=0.497 E(BOND)=71.573 E(ANGL)=69.774 | | E(DIHE)=116.330 E(IMPR)=20.793 E(VDW )=126.034 E(ELEC)=217.294 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=10.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1590.075 E(kin)=7429.570 temperature=503.940 | | Etotal =-9019.645 grad(E)=34.684 E(BOND)=2307.475 E(ANGL)=2002.041 | | E(DIHE)=1566.686 E(IMPR)=180.139 E(VDW )=620.277 E(ELEC)=-15751.590 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=43.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.758 E(kin)=7381.589 temperature=500.685 | | Etotal =-8925.347 grad(E)=35.531 E(BOND)=2363.622 E(ANGL)=2028.630 | | E(DIHE)=1585.949 E(IMPR)=178.252 E(VDW )=669.903 E(ELEC)=-15808.164 | | E(HARM)=0.000 E(CDIH)=14.855 E(NCS )=0.000 E(NOE )=41.607 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.638 E(kin)=59.212 temperature=4.016 | | Etotal =65.537 grad(E)=0.413 E(BOND)=47.051 E(ANGL)=48.585 | | E(DIHE)=12.870 E(IMPR)=6.094 E(VDW )=28.974 E(ELEC)=41.859 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1155.001 E(kin)=7387.625 temperature=501.095 | | Etotal =-8542.626 grad(E)=36.049 E(BOND)=2423.288 E(ANGL)=2034.454 | | E(DIHE)=1667.558 E(IMPR)=161.516 E(VDW )=677.537 E(ELEC)=-15563.989 | | E(HARM)=0.000 E(CDIH)=13.979 E(NCS )=0.000 E(NOE )=43.032 | | 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 250 steps ----------------------- | E(kin)+E(total)=316.443 E(kin)=77.721 temperature=5.272 | | Etotal =329.267 grad(E)=0.547 E(BOND)=73.695 E(ANGL)=66.146 | | E(DIHE)=111.912 E(IMPR)=20.575 E(VDW )=113.535 E(ELEC)=230.280 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1704.895 E(kin)=7361.504 temperature=499.323 | | Etotal =-9066.399 grad(E)=35.323 E(BOND)=2351.722 E(ANGL)=1928.677 | | E(DIHE)=1586.771 E(IMPR)=185.832 E(VDW )=626.492 E(ELEC)=-15798.480 | | E(HARM)=0.000 E(CDIH)=17.379 E(NCS )=0.000 E(NOE )=35.207 | | 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)=-1610.400 E(kin)=7386.260 temperature=501.002 | | Etotal =-8996.660 grad(E)=35.505 E(BOND)=2358.433 E(ANGL)=2023.712 | | E(DIHE)=1574.448 E(IMPR)=176.889 E(VDW )=622.139 E(ELEC)=-15811.021 | | E(HARM)=0.000 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=44.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.889 E(kin)=53.119 temperature=3.603 | | Etotal =70.676 grad(E)=0.364 E(BOND)=54.091 E(ANGL)=41.606 | | E(DIHE)=5.992 E(IMPR)=5.545 E(VDW )=8.017 E(ELEC)=36.264 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=7.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1230.901 E(kin)=7387.397 temperature=501.079 | | Etotal =-8618.298 grad(E)=35.959 E(BOND)=2412.479 E(ANGL)=2032.664 | | E(DIHE)=1652.039 E(IMPR)=164.078 E(VDW )=668.304 E(ELEC)=-15605.161 | | E(HARM)=0.000 E(CDIH)=14.067 E(NCS )=0.000 E(NOE )=43.232 | | 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 300 steps ----------------------- | E(kin)+E(total)=335.377 E(kin)=74.191 temperature=5.032 | | Etotal =346.138 grad(E)=0.559 E(BOND)=74.817 E(ANGL)=62.854 | | E(DIHE)=107.921 E(IMPR)=19.767 E(VDW )=105.730 E(ELEC)=229.969 | | E(HARM)=0.000 E(CDIH)=4.433 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 | ------------------------------------------------------------------------------- NBONDS: found 506254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1772.531 E(kin)=7440.804 temperature=504.702 | | Etotal =-9213.335 grad(E)=34.993 E(BOND)=2307.764 E(ANGL)=2014.357 | | E(DIHE)=1527.743 E(IMPR)=181.514 E(VDW )=645.652 E(ELEC)=-15945.227 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=35.862 | | 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)=-1713.183 E(kin)=7380.649 temperature=500.622 | | Etotal =-9093.832 grad(E)=35.294 E(BOND)=2338.173 E(ANGL)=2016.488 | | E(DIHE)=1557.854 E(IMPR)=183.819 E(VDW )=646.272 E(ELEC)=-15895.779 | | E(HARM)=0.000 E(CDIH)=16.662 E(NCS )=0.000 E(NOE )=42.679 | | 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)=43.458 E(kin)=56.516 temperature=3.833 | | Etotal =71.505 grad(E)=0.290 E(BOND)=56.123 E(ANGL)=31.195 | | E(DIHE)=13.279 E(IMPR)=5.051 E(VDW )=22.304 E(ELEC)=44.858 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1299.798 E(kin)=7386.433 temperature=501.014 | | Etotal =-8686.231 grad(E)=35.864 E(BOND)=2401.864 E(ANGL)=2030.353 | | E(DIHE)=1638.584 E(IMPR)=166.898 E(VDW )=665.157 E(ELEC)=-15646.678 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=43.153 | | 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 350 steps ----------------------- | E(kin)+E(total)=353.780 E(kin)=71.972 temperature=4.882 | | Etotal =362.099 grad(E)=0.578 E(BOND)=76.968 E(ANGL)=59.643 | | E(DIHE)=105.331 E(IMPR)=19.654 E(VDW )=98.551 E(ELEC)=236.558 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=9.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1895.511 E(kin)=7284.569 temperature=494.105 | | Etotal =-9180.081 grad(E)=35.477 E(BOND)=2388.870 E(ANGL)=2083.439 | | E(DIHE)=1511.659 E(IMPR)=179.282 E(VDW )=796.969 E(ELEC)=-16192.117 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=34.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.153 E(kin)=7384.736 temperature=500.899 | | Etotal =-9219.890 grad(E)=35.133 E(BOND)=2336.078 E(ANGL)=2058.077 | | E(DIHE)=1518.338 E(IMPR)=187.477 E(VDW )=732.166 E(ELEC)=-16106.725 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=38.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.082 E(kin)=50.168 temperature=3.403 | | Etotal =61.511 grad(E)=0.322 E(BOND)=47.544 E(ANGL)=26.745 | | E(DIHE)=3.563 E(IMPR)=10.849 E(VDW )=36.610 E(ELEC)=55.078 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1366.717 E(kin)=7386.221 temperature=501.000 | | Etotal =-8752.939 grad(E)=35.772 E(BOND)=2393.640 E(ANGL)=2033.818 | | E(DIHE)=1623.553 E(IMPR)=169.470 E(VDW )=673.533 E(ELEC)=-15704.184 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=42.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=375.584 E(kin)=69.623 temperature=4.722 | | Etotal =382.555 grad(E)=0.603 E(BOND)=77.068 E(ANGL)=57.325 | | E(DIHE)=106.258 E(IMPR)=19.976 E(VDW )=95.692 E(ELEC)=269.245 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1947.132 E(kin)=7416.514 temperature=503.054 | | Etotal =-9363.645 grad(E)=34.644 E(BOND)=2263.744 E(ANGL)=2094.695 | | E(DIHE)=1517.137 E(IMPR)=181.829 E(VDW )=692.616 E(ELEC)=-16173.048 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=44.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.101 E(kin)=7379.868 temperature=500.569 | | Etotal =-9284.969 grad(E)=35.045 E(BOND)=2314.303 E(ANGL)=2080.914 | | E(DIHE)=1529.916 E(IMPR)=179.149 E(VDW )=709.027 E(ELEC)=-16157.736 | | E(HARM)=0.000 E(CDIH)=15.779 E(NCS )=0.000 E(NOE )=43.679 | | 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)=22.910 E(kin)=56.144 temperature=3.808 | | Etotal =59.446 grad(E)=0.324 E(BOND)=51.771 E(ANGL)=34.764 | | E(DIHE)=9.529 E(IMPR)=4.940 E(VDW )=31.661 E(ELEC)=37.917 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1426.538 E(kin)=7385.515 temperature=500.952 | | Etotal =-8812.053 grad(E)=35.692 E(BOND)=2384.825 E(ANGL)=2039.051 | | E(DIHE)=1613.149 E(IMPR)=170.546 E(VDW )=677.477 E(ELEC)=-15754.578 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=42.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=392.525 E(kin)=68.286 temperature=4.632 | | Etotal =398.040 grad(E)=0.622 E(BOND)=78.733 E(ANGL)=57.222 | | E(DIHE)=104.462 E(IMPR)=19.148 E(VDW )=91.517 E(ELEC)=291.401 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=8.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1867.993 E(kin)=7343.814 temperature=498.123 | | Etotal =-9211.807 grad(E)=34.977 E(BOND)=2403.173 E(ANGL)=2040.022 | | E(DIHE)=1530.889 E(IMPR)=171.678 E(VDW )=517.917 E(ELEC)=-15922.122 | | E(HARM)=0.000 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=33.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.089 E(kin)=7360.790 temperature=499.275 | | Etotal =-9258.879 grad(E)=35.065 E(BOND)=2308.393 E(ANGL)=2105.157 | | E(DIHE)=1535.598 E(IMPR)=175.404 E(VDW )=598.492 E(ELEC)=-16036.197 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=39.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.745 E(kin)=62.506 temperature=4.240 | | Etotal =66.325 grad(E)=0.399 E(BOND)=52.634 E(ANGL)=33.575 | | E(DIHE)=7.518 E(IMPR)=4.843 E(VDW )=65.546 E(ELEC)=101.730 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=11.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1473.693 E(kin)=7383.043 temperature=500.784 | | Etotal =-8856.736 grad(E)=35.629 E(BOND)=2377.182 E(ANGL)=2045.662 | | E(DIHE)=1605.394 E(IMPR)=171.032 E(VDW )=669.578 E(ELEC)=-15782.740 | | E(HARM)=0.000 E(CDIH)=14.720 E(NCS )=0.000 E(NOE )=42.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=398.474 E(kin)=68.135 temperature=4.622 | | Etotal =401.249 grad(E)=0.632 E(BOND)=79.886 E(ANGL)=58.762 | | E(DIHE)=101.823 E(IMPR)=18.288 E(VDW )=92.352 E(ELEC)=290.854 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=8.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1859.587 E(kin)=7414.865 temperature=502.942 | | Etotal =-9274.452 grad(E)=34.649 E(BOND)=2320.319 E(ANGL)=2094.448 | | E(DIHE)=1545.934 E(IMPR)=173.128 E(VDW )=693.880 E(ELEC)=-16154.391 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=39.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.953 E(kin)=7371.059 temperature=499.971 | | Etotal =-9207.012 grad(E)=35.108 E(BOND)=2316.308 E(ANGL)=2086.866 | | E(DIHE)=1558.157 E(IMPR)=171.761 E(VDW )=558.104 E(ELEC)=-15952.712 | | E(HARM)=0.000 E(CDIH)=16.929 E(NCS )=0.000 E(NOE )=37.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.358 E(kin)=45.461 temperature=3.084 | | Etotal =46.738 grad(E)=0.320 E(BOND)=41.197 E(ANGL)=38.146 | | E(DIHE)=13.351 E(IMPR)=3.891 E(VDW )=39.686 E(ELEC)=70.071 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1506.626 E(kin)=7381.953 temperature=500.710 | | Etotal =-8888.579 grad(E)=35.581 E(BOND)=2371.648 E(ANGL)=2049.408 | | E(DIHE)=1601.100 E(IMPR)=171.098 E(VDW )=659.444 E(ELEC)=-15798.192 | | E(HARM)=0.000 E(CDIH)=14.921 E(NCS )=0.000 E(NOE )=41.995 | | 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 550 steps ----------------------- | E(kin)+E(total)=393.969 E(kin)=66.484 temperature=4.510 | | Etotal =395.858 grad(E)=0.629 E(BOND)=79.134 E(ANGL)=58.409 | | E(DIHE)=98.113 E(IMPR)=17.478 E(VDW )=94.465 E(ELEC)=282.382 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=8.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2023.664 E(kin)=7281.611 temperature=493.904 | | Etotal =-9305.275 grad(E)=35.136 E(BOND)=2327.425 E(ANGL)=2103.927 | | E(DIHE)=1515.177 E(IMPR)=167.657 E(VDW )=586.945 E(ELEC)=-16063.574 | | E(HARM)=0.000 E(CDIH)=24.736 E(NCS )=0.000 E(NOE )=32.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2000.716 E(kin)=7390.178 temperature=501.268 | | Etotal =-9390.894 grad(E)=34.966 E(BOND)=2295.319 E(ANGL)=2063.385 | | E(DIHE)=1546.668 E(IMPR)=178.583 E(VDW )=624.701 E(ELEC)=-16153.361 | | E(HARM)=0.000 E(CDIH)=15.116 E(NCS )=0.000 E(NOE )=38.695 | | 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)=80.218 E(kin)=53.487 temperature=3.628 | | Etotal =78.888 grad(E)=0.315 E(BOND)=43.077 E(ANGL)=35.483 | | E(DIHE)=10.254 E(IMPR)=5.537 E(VDW )=58.909 E(ELEC)=57.504 | | E(HARM)=0.000 E(CDIH)=4.278 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 600 steps ----------------------------- | E(kin)+E(total)=-1547.800 E(kin)=7382.639 temperature=500.757 | | Etotal =-8930.439 grad(E)=35.530 E(BOND)=2365.287 E(ANGL)=2050.572 | | E(DIHE)=1596.564 E(IMPR)=171.722 E(VDW )=656.549 E(ELEC)=-15827.790 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=41.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=401.823 E(kin)=65.539 temperature=4.445 | | Etotal =404.274 grad(E)=0.632 E(BOND)=79.624 E(ANGL)=56.984 | | E(DIHE)=95.179 E(IMPR)=16.937 E(VDW )=92.528 E(ELEC)=288.108 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2090.685 E(kin)=7397.761 temperature=501.782 | | Etotal =-9488.445 grad(E)=34.565 E(BOND)=2275.661 E(ANGL)=2092.133 | | E(DIHE)=1500.273 E(IMPR)=180.867 E(VDW )=622.599 E(ELEC)=-16222.727 | | E(HARM)=0.000 E(CDIH)=13.364 E(NCS )=0.000 E(NOE )=49.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2008.622 E(kin)=7381.945 temperature=500.710 | | Etotal =-9390.567 grad(E)=34.913 E(BOND)=2294.321 E(ANGL)=2080.103 | | E(DIHE)=1516.897 E(IMPR)=171.585 E(VDW )=623.024 E(ELEC)=-16129.641 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=40.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.069 E(kin)=39.618 temperature=2.687 | | Etotal =59.692 grad(E)=0.177 E(BOND)=33.687 E(ANGL)=24.771 | | E(DIHE)=7.721 E(IMPR)=5.865 E(VDW )=35.181 E(ELEC)=80.422 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=6.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1583.248 E(kin)=7382.585 temperature=500.753 | | Etotal =-8965.833 grad(E)=35.483 E(BOND)=2359.828 E(ANGL)=2052.844 | | E(DIHE)=1590.436 E(IMPR)=171.711 E(VDW )=653.970 E(ELEC)=-15851.009 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=41.639 | | 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 650 steps ----------------------- | E(kin)+E(total)=405.262 E(kin)=63.919 temperature=4.336 | | Etotal =407.643 grad(E)=0.631 E(BOND)=79.355 E(ANGL)=55.736 | | E(DIHE)=93.901 E(IMPR)=16.353 E(VDW )=89.877 E(ELEC)=289.116 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=8.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2148.172 E(kin)=7373.684 temperature=500.149 | | Etotal =-9521.856 grad(E)=34.572 E(BOND)=2323.193 E(ANGL)=2041.223 | | E(DIHE)=1500.375 E(IMPR)=175.175 E(VDW )=612.157 E(ELEC)=-16220.442 | | E(HARM)=0.000 E(CDIH)=17.879 E(NCS )=0.000 E(NOE )=28.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.525 E(kin)=7378.262 temperature=500.460 | | Etotal =-9527.786 grad(E)=34.763 E(BOND)=2283.065 E(ANGL)=2078.661 | | E(DIHE)=1504.348 E(IMPR)=179.765 E(VDW )=570.697 E(ELEC)=-16202.268 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=43.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.334 E(kin)=47.406 temperature=3.216 | | Etotal =49.973 grad(E)=0.342 E(BOND)=40.131 E(ANGL)=28.070 | | E(DIHE)=8.746 E(IMPR)=3.774 E(VDW )=25.055 E(ELEC)=22.158 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=8.466 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1623.696 E(kin)=7382.277 temperature=500.732 | | Etotal =-9005.973 grad(E)=35.431 E(BOND)=2354.345 E(ANGL)=2054.688 | | E(DIHE)=1584.287 E(IMPR)=172.286 E(VDW )=648.022 E(ELEC)=-15876.099 | | E(HARM)=0.000 E(CDIH)=14.700 E(NCS )=0.000 E(NOE )=41.798 | | 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 700 steps ----------------------- | E(kin)+E(total)=416.932 E(kin)=62.894 temperature=4.266 | | Etotal =418.840 grad(E)=0.642 E(BOND)=79.708 E(ANGL)=54.636 | | E(DIHE)=93.191 E(IMPR)=15.926 E(VDW )=89.474 E(ELEC)=292.978 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=8.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2147.724 E(kin)=7319.939 temperature=496.504 | | Etotal =-9467.663 grad(E)=34.758 E(BOND)=2326.254 E(ANGL)=2069.911 | | E(DIHE)=1518.565 E(IMPR)=179.847 E(VDW )=538.430 E(ELEC)=-16149.888 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=41.717 | | 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)=-2159.129 E(kin)=7370.061 temperature=499.903 | | Etotal =-9529.191 grad(E)=34.761 E(BOND)=2274.908 E(ANGL)=2050.647 | | E(DIHE)=1515.950 E(IMPR)=174.663 E(VDW )=568.367 E(ELEC)=-16162.871 | | E(HARM)=0.000 E(CDIH)=13.057 E(NCS )=0.000 E(NOE )=36.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.193 E(kin)=39.948 temperature=2.710 | | Etotal =43.358 grad(E)=0.316 E(BOND)=31.555 E(ANGL)=34.091 | | E(DIHE)=8.017 E(IMPR)=3.279 E(VDW )=21.075 E(ELEC)=24.491 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1659.392 E(kin)=7381.462 temperature=500.677 | | Etotal =-9040.854 grad(E)=35.387 E(BOND)=2349.049 E(ANGL)=2054.419 | | E(DIHE)=1579.731 E(IMPR)=172.445 E(VDW )=642.712 E(ELEC)=-15895.217 | | E(HARM)=0.000 E(CDIH)=14.590 E(NCS )=0.000 E(NOE )=41.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=424.381 E(kin)=61.706 temperature=4.185 | | Etotal =425.313 grad(E)=0.648 E(BOND)=79.930 E(ANGL)=53.522 | | E(DIHE)=91.654 E(IMPR)=15.421 E(VDW )=88.861 E(ELEC)=292.012 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2147.393 E(kin)=7370.806 temperature=499.954 | | Etotal =-9518.199 grad(E)=34.788 E(BOND)=2270.290 E(ANGL)=2081.234 | | E(DIHE)=1505.889 E(IMPR)=169.596 E(VDW )=435.584 E(ELEC)=-16041.545 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=39.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.393 E(kin)=7373.163 temperature=500.114 | | Etotal =-9546.556 grad(E)=34.711 E(BOND)=2274.083 E(ANGL)=2072.714 | | E(DIHE)=1517.816 E(IMPR)=177.868 E(VDW )=512.140 E(ELEC)=-16151.333 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=38.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.338 E(kin)=38.810 temperature=2.632 | | Etotal =42.392 grad(E)=0.255 E(BOND)=39.278 E(ANGL)=39.223 | | E(DIHE)=9.089 E(IMPR)=3.347 E(VDW )=40.664 E(ELEC)=38.587 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=3.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1691.517 E(kin)=7380.944 temperature=500.642 | | Etotal =-9072.460 grad(E)=35.344 E(BOND)=2344.364 E(ANGL)=2055.562 | | E(DIHE)=1575.861 E(IMPR)=172.784 E(VDW )=634.551 E(ELEC)=-15911.224 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=41.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=429.369 E(kin)=60.562 temperature=4.108 | | Etotal =429.747 grad(E)=0.651 E(BOND)=80.095 E(ANGL)=52.928 | | E(DIHE)=90.029 E(IMPR)=15.012 E(VDW )=92.223 E(ELEC)=289.617 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2118.129 E(kin)=7367.325 temperature=499.718 | | Etotal =-9485.455 grad(E)=34.538 E(BOND)=2272.574 E(ANGL)=1981.023 | | E(DIHE)=1524.940 E(IMPR)=163.144 E(VDW )=471.226 E(ELEC)=-15984.306 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=73.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.700 E(kin)=7367.738 temperature=499.746 | | Etotal =-9461.438 grad(E)=34.698 E(BOND)=2267.693 E(ANGL)=2026.069 | | E(DIHE)=1518.196 E(IMPR)=166.634 E(VDW )=441.197 E(ELEC)=-15942.609 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=45.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.847 E(kin)=37.824 temperature=2.566 | | Etotal =45.195 grad(E)=0.230 E(BOND)=34.221 E(ANGL)=32.398 | | E(DIHE)=7.177 E(IMPR)=4.915 E(VDW )=36.607 E(ELEC)=54.982 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=10.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1715.175 E(kin)=7380.167 temperature=500.589 | | Etotal =-9095.341 grad(E)=35.306 E(BOND)=2339.854 E(ANGL)=2053.827 | | E(DIHE)=1572.469 E(IMPR)=172.422 E(VDW )=623.177 E(ELEC)=-15913.070 | | E(HARM)=0.000 E(CDIH)=14.501 E(NCS )=0.000 E(NOE )=41.479 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=427.237 E(kin)=59.547 temperature=4.039 | | Etotal =426.984 grad(E)=0.652 E(BOND)=80.201 E(ANGL)=52.406 | | E(DIHE)=88.406 E(IMPR)=14.684 E(VDW )=100.764 E(ELEC)=281.383 | | E(HARM)=0.000 E(CDIH)=4.541 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 | ------------------------------------------------------------------------------- NBONDS: found 561396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2206.232 E(kin)=7345.401 temperature=498.231 | | Etotal =-9551.634 grad(E)=34.809 E(BOND)=2282.151 E(ANGL)=2002.957 | | E(DIHE)=1519.761 E(IMPR)=156.884 E(VDW )=504.854 E(ELEC)=-16056.916 | | E(HARM)=0.000 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=30.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.934 E(kin)=7382.337 temperature=500.736 | | Etotal =-9567.271 grad(E)=34.590 E(BOND)=2254.772 E(ANGL)=2019.079 | | E(DIHE)=1514.025 E(IMPR)=165.437 E(VDW )=481.406 E(ELEC)=-16062.014 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=47.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.480 E(kin)=36.037 temperature=2.444 | | Etotal =58.476 grad(E)=0.194 E(BOND)=32.857 E(ANGL)=22.223 | | E(DIHE)=5.868 E(IMPR)=3.511 E(VDW )=19.936 E(ELEC)=62.941 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=8.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1741.272 E(kin)=7380.287 temperature=500.597 | | Etotal =-9121.560 grad(E)=35.266 E(BOND)=2335.127 E(ANGL)=2051.897 | | E(DIHE)=1569.222 E(IMPR)=172.034 E(VDW )=615.301 E(ELEC)=-15921.345 | | E(HARM)=0.000 E(CDIH)=14.414 E(NCS )=0.000 E(NOE )=41.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=429.109 E(kin)=58.491 temperature=3.967 | | Etotal =429.025 grad(E)=0.656 E(BOND)=80.713 E(ANGL)=51.814 | | E(DIHE)=86.963 E(IMPR)=14.384 E(VDW )=103.276 E(ELEC)=275.974 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=8.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2205.340 E(kin)=7347.816 temperature=498.395 | | Etotal =-9553.156 grad(E)=35.053 E(BOND)=2269.330 E(ANGL)=2040.547 | | E(DIHE)=1507.914 E(IMPR)=180.979 E(VDW )=559.188 E(ELEC)=-16169.367 | | E(HARM)=0.000 E(CDIH)=21.042 E(NCS )=0.000 E(NOE )=37.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.112 E(kin)=7372.663 temperature=500.080 | | Etotal =-9558.775 grad(E)=34.614 E(BOND)=2260.997 E(ANGL)=2046.431 | | E(DIHE)=1510.219 E(IMPR)=173.542 E(VDW )=563.692 E(ELEC)=-16167.113 | | E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=39.114 | | 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)=21.237 E(kin)=34.744 temperature=2.357 | | Etotal =41.305 grad(E)=0.293 E(BOND)=32.858 E(ANGL)=38.586 | | E(DIHE)=11.665 E(IMPR)=6.985 E(VDW )=18.307 E(ELEC)=44.072 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1764.685 E(kin)=7379.886 temperature=500.570 | | Etotal =-9144.571 grad(E)=35.232 E(BOND)=2331.226 E(ANGL)=2051.609 | | E(DIHE)=1566.117 E(IMPR)=172.113 E(VDW )=612.585 E(ELEC)=-15934.280 | | E(HARM)=0.000 E(CDIH)=14.410 E(NCS )=0.000 E(NOE )=41.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=429.341 E(kin)=57.512 temperature=3.901 | | Etotal =428.948 grad(E)=0.659 E(BOND)=80.639 E(ANGL)=51.217 | | E(DIHE)=85.704 E(IMPR)=14.096 E(VDW )=101.267 E(ELEC)=274.349 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=8.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2207.545 E(kin)=7398.776 temperature=501.851 | | Etotal =-9606.321 grad(E)=35.051 E(BOND)=2244.205 E(ANGL)=2018.001 | | E(DIHE)=1480.959 E(IMPR)=175.565 E(VDW )=538.399 E(ELEC)=-16121.211 | | E(HARM)=0.000 E(CDIH)=18.704 E(NCS )=0.000 E(NOE )=39.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.486 E(kin)=7373.079 temperature=500.108 | | Etotal =-9599.564 grad(E)=34.603 E(BOND)=2255.051 E(ANGL)=2037.907 | | E(DIHE)=1493.445 E(IMPR)=185.244 E(VDW )=492.812 E(ELEC)=-16115.769 | | E(HARM)=0.000 E(CDIH)=14.873 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)=30.195 E(kin)=46.506 temperature=3.154 | | Etotal =52.399 grad(E)=0.292 E(BOND)=33.785 E(ANGL)=35.587 | | E(DIHE)=9.115 E(IMPR)=6.291 E(VDW )=38.825 E(ELEC)=38.141 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1787.775 E(kin)=7379.546 temperature=500.547 | | Etotal =-9167.321 grad(E)=35.201 E(BOND)=2327.417 E(ANGL)=2050.924 | | E(DIHE)=1562.483 E(IMPR)=172.770 E(VDW )=606.596 E(ELEC)=-15943.355 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=41.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=430.456 E(kin)=57.031 temperature=3.868 | | Etotal =429.845 grad(E)=0.660 E(BOND)=80.685 E(ANGL)=50.639 | | E(DIHE)=85.047 E(IMPR)=14.104 E(VDW )=102.465 E(ELEC)=270.446 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=8.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2298.290 E(kin)=7289.686 temperature=494.452 | | Etotal =-9587.976 grad(E)=34.709 E(BOND)=2271.529 E(ANGL)=2054.791 | | E(DIHE)=1481.526 E(IMPR)=184.483 E(VDW )=474.293 E(ELEC)=-16101.719 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=37.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.144 E(kin)=7378.797 temperature=500.496 | | Etotal =-9683.941 grad(E)=34.506 E(BOND)=2247.576 E(ANGL)=2015.598 | | E(DIHE)=1490.180 E(IMPR)=177.062 E(VDW )=493.607 E(ELEC)=-16160.653 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=37.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.301 E(kin)=42.579 temperature=2.888 | | Etotal =43.133 grad(E)=0.279 E(BOND)=27.440 E(ANGL)=36.719 | | E(DIHE)=10.091 E(IMPR)=5.105 E(VDW )=25.859 E(ELEC)=27.712 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=6.490 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1812.412 E(kin)=7379.510 temperature=500.544 | | Etotal =-9191.922 grad(E)=35.168 E(BOND)=2323.615 E(ANGL)=2049.242 | | E(DIHE)=1559.040 E(IMPR)=172.974 E(VDW )=601.216 E(ELEC)=-15953.702 | | E(HARM)=0.000 E(CDIH)=14.447 E(NCS )=0.000 E(NOE )=41.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=434.344 E(kin)=56.427 temperature=3.827 | | Etotal =433.776 grad(E)=0.663 E(BOND)=80.778 E(ANGL)=50.626 | | E(DIHE)=84.442 E(IMPR)=13.839 E(VDW )=103.005 E(ELEC)=268.023 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=8.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2183.634 E(kin)=7315.399 temperature=496.196 | | Etotal =-9499.033 grad(E)=34.800 E(BOND)=2217.395 E(ANGL)=2072.349 | | E(DIHE)=1477.388 E(IMPR)=176.516 E(VDW )=488.963 E(ELEC)=-15982.369 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=38.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.278 E(kin)=7357.487 temperature=499.051 | | Etotal =-9602.765 grad(E)=34.591 E(BOND)=2259.799 E(ANGL)=2042.219 | | E(DIHE)=1492.923 E(IMPR)=177.483 E(VDW )=462.758 E(ELEC)=-16088.791 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=37.345 | | 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)=26.072 E(kin)=45.340 temperature=3.075 | | Etotal =51.863 grad(E)=0.168 E(BOND)=32.370 E(ANGL)=41.408 | | E(DIHE)=5.965 E(IMPR)=4.640 E(VDW )=21.779 E(ELEC)=52.842 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=4.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1832.087 E(kin)=7378.509 temperature=500.476 | | Etotal =-9210.596 grad(E)=35.141 E(BOND)=2320.714 E(ANGL)=2048.923 | | E(DIHE)=1556.035 E(IMPR)=173.179 E(VDW )=594.922 E(ELEC)=-15959.843 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=41.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=433.867 E(kin)=56.159 temperature=3.809 | | Etotal =432.498 grad(E)=0.660 E(BOND)=80.329 E(ANGL)=50.265 | | E(DIHE)=83.652 E(IMPR)=13.590 E(VDW )=104.791 E(ELEC)=263.609 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2109.204 E(kin)=7336.643 temperature=497.637 | | Etotal =-9445.847 grad(E)=34.867 E(BOND)=2267.500 E(ANGL)=2140.085 | | E(DIHE)=1512.089 E(IMPR)=182.875 E(VDW )=487.198 E(ELEC)=-16081.916 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=38.201 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2162.074 E(kin)=7364.098 temperature=499.499 | | Etotal =-9526.171 grad(E)=34.661 E(BOND)=2266.798 E(ANGL)=2038.118 | | E(DIHE)=1507.464 E(IMPR)=179.122 E(VDW )=484.266 E(ELEC)=-16055.517 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=41.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.066 E(kin)=45.224 temperature=3.067 | | Etotal =52.506 grad(E)=0.258 E(BOND)=36.818 E(ANGL)=44.227 | | E(DIHE)=11.038 E(IMPR)=9.422 E(VDW )=9.994 E(ELEC)=50.237 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=6.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1846.435 E(kin)=7377.882 temperature=500.434 | | Etotal =-9224.317 grad(E)=35.120 E(BOND)=2318.370 E(ANGL)=2048.453 | | E(DIHE)=1553.923 E(IMPR)=173.438 E(VDW )=590.111 E(ELEC)=-15964.002 | | E(HARM)=0.000 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=41.098 | | 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 1150 steps ----------------------- | E(kin)+E(total)=429.670 E(kin)=55.805 temperature=3.785 | | Etotal =427.999 grad(E)=0.655 E(BOND)=79.700 E(ANGL)=50.066 | | E(DIHE)=82.443 E(IMPR)=13.490 E(VDW )=104.963 E(ELEC)=258.764 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=8.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2125.474 E(kin)=7457.740 temperature=505.851 | | Etotal =-9583.214 grad(E)=34.263 E(BOND)=2206.451 E(ANGL)=2037.814 | | E(DIHE)=1518.514 E(IMPR)=183.535 E(VDW )=434.733 E(ELEC)=-16006.874 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=34.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2105.811 E(kin)=7375.701 temperature=500.286 | | Etotal =-9481.513 grad(E)=34.656 E(BOND)=2268.835 E(ANGL)=2061.149 | | E(DIHE)=1520.806 E(IMPR)=182.189 E(VDW )=421.327 E(ELEC)=-15986.101 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=38.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.394 E(kin)=50.317 temperature=3.413 | | Etotal =54.781 grad(E)=0.312 E(BOND)=39.860 E(ANGL)=47.716 | | E(DIHE)=10.722 E(IMPR)=6.193 E(VDW )=60.186 E(ELEC)=48.610 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1857.242 E(kin)=7377.792 temperature=500.428 | | Etotal =-9235.033 grad(E)=35.101 E(BOND)=2316.306 E(ANGL)=2048.982 | | E(DIHE)=1552.543 E(IMPR)=173.802 E(VDW )=583.078 E(ELEC)=-15964.923 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=40.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=423.836 E(kin)=55.589 temperature=3.771 | | Etotal =422.276 grad(E)=0.651 E(BOND)=79.067 E(ANGL)=50.035 | | E(DIHE)=81.007 E(IMPR)=13.381 E(VDW )=108.842 E(ELEC)=253.548 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=8.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2227.924 E(kin)=7452.242 temperature=505.478 | | Etotal =-9680.167 grad(E)=34.283 E(BOND)=2250.112 E(ANGL)=2014.934 | | E(DIHE)=1498.422 E(IMPR)=175.575 E(VDW )=341.496 E(ELEC)=-16005.568 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=36.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.971 E(kin)=7384.319 temperature=500.871 | | Etotal =-9560.290 grad(E)=34.590 E(BOND)=2256.927 E(ANGL)=2054.970 | | E(DIHE)=1513.520 E(IMPR)=182.600 E(VDW )=425.331 E(ELEC)=-16045.497 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=37.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.708 E(kin)=47.992 temperature=3.255 | | Etotal =62.812 grad(E)=0.280 E(BOND)=38.509 E(ANGL)=46.139 | | E(DIHE)=7.705 E(IMPR)=4.331 E(VDW )=38.152 E(ELEC)=33.794 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=5.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1869.991 E(kin)=7378.053 temperature=500.445 | | Etotal =-9248.044 grad(E)=35.081 E(BOND)=2313.931 E(ANGL)=2049.221 | | E(DIHE)=1550.982 E(IMPR)=174.154 E(VDW )=576.768 E(ELEC)=-15968.146 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=40.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=420.023 E(kin)=55.320 temperature=3.752 | | Etotal =418.813 grad(E)=0.648 E(BOND)=78.716 E(ANGL)=49.898 | | E(DIHE)=79.753 E(IMPR)=13.252 E(VDW )=111.295 E(ELEC)=249.019 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=7.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2154.252 E(kin)=7373.367 temperature=500.128 | | Etotal =-9527.618 grad(E)=34.508 E(BOND)=2264.226 E(ANGL)=2034.593 | | E(DIHE)=1496.892 E(IMPR)=183.824 E(VDW )=402.028 E(ELEC)=-15971.882 | | E(HARM)=0.000 E(CDIH)=19.729 E(NCS )=0.000 E(NOE )=42.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.932 E(kin)=7360.138 temperature=499.230 | | Etotal =-9544.070 grad(E)=34.612 E(BOND)=2259.542 E(ANGL)=2086.479 | | E(DIHE)=1500.027 E(IMPR)=182.089 E(VDW )=328.632 E(ELEC)=-15951.518 | | E(HARM)=0.000 E(CDIH)=12.515 E(NCS )=0.000 E(NOE )=38.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.885 E(kin)=31.650 temperature=2.147 | | Etotal =35.296 grad(E)=0.224 E(BOND)=40.001 E(ANGL)=33.986 | | E(DIHE)=9.484 E(IMPR)=5.799 E(VDW )=20.346 E(ELEC)=36.933 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=3.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1882.066 E(kin)=7377.364 temperature=500.399 | | Etotal =-9259.429 grad(E)=35.063 E(BOND)=2311.839 E(ANGL)=2050.654 | | E(DIHE)=1549.022 E(IMPR)=174.459 E(VDW )=567.225 E(ELEC)=-15967.507 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=40.750 | | 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 1300 steps ----------------------- | E(kin)+E(total)=416.299 E(kin)=54.708 temperature=3.711 | | Etotal =414.665 grad(E)=0.644 E(BOND)=78.287 E(ANGL)=49.898 | | E(DIHE)=78.838 E(IMPR)=13.133 E(VDW )=119.177 E(ELEC)=244.311 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=7.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2128.155 E(kin)=7347.603 temperature=498.380 | | Etotal =-9475.757 grad(E)=35.041 E(BOND)=2266.993 E(ANGL)=2051.649 | | E(DIHE)=1499.849 E(IMPR)=170.023 E(VDW )=394.743 E(ELEC)=-15913.245 | | E(HARM)=0.000 E(CDIH)=8.617 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2148.410 E(kin)=7368.870 temperature=499.823 | | Etotal =-9517.280 grad(E)=34.658 E(BOND)=2261.938 E(ANGL)=2044.791 | | E(DIHE)=1501.288 E(IMPR)=173.913 E(VDW )=365.145 E(ELEC)=-15919.578 | | E(HARM)=0.000 E(CDIH)=14.816 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)=26.514 E(kin)=43.392 temperature=2.943 | | Etotal =47.917 grad(E)=0.234 E(BOND)=39.390 E(ANGL)=52.311 | | E(DIHE)=9.679 E(IMPR)=5.277 E(VDW )=44.248 E(ELEC)=77.380 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=4.782 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1891.930 E(kin)=7377.049 temperature=500.377 | | Etotal =-9268.979 grad(E)=35.048 E(BOND)=2309.991 E(ANGL)=2050.437 | | E(DIHE)=1547.255 E(IMPR)=174.439 E(VDW )=559.740 E(ELEC)=-15965.731 | | E(HARM)=0.000 E(CDIH)=14.153 E(NCS )=0.000 E(NOE )=40.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=411.633 E(kin)=54.355 temperature=3.687 | | Etotal =409.921 grad(E)=0.638 E(BOND)=77.770 E(ANGL)=50.002 | | E(DIHE)=77.910 E(IMPR)=12.928 E(VDW )=123.313 E(ELEC)=240.377 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=7.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2153.202 E(kin)=7380.485 temperature=500.610 | | Etotal =-9533.687 grad(E)=34.778 E(BOND)=2262.577 E(ANGL)=2101.455 | | E(DIHE)=1518.539 E(IMPR)=170.982 E(VDW )=363.435 E(ELEC)=-16004.254 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=45.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2135.454 E(kin)=7375.184 temperature=500.251 | | Etotal =-9510.638 grad(E)=34.643 E(BOND)=2268.507 E(ANGL)=2032.016 | | E(DIHE)=1509.156 E(IMPR)=164.978 E(VDW )=411.867 E(ELEC)=-15955.455 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=46.696 | | 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)=28.133 E(kin)=46.150 temperature=3.130 | | Etotal =51.560 grad(E)=0.278 E(BOND)=42.913 E(ANGL)=39.645 | | E(DIHE)=10.823 E(IMPR)=5.351 E(VDW )=21.225 E(ELEC)=35.319 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=7.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1900.628 E(kin)=7376.982 temperature=500.373 | | Etotal =-9277.610 grad(E)=35.033 E(BOND)=2308.509 E(ANGL)=2049.779 | | E(DIHE)=1545.894 E(IMPR)=174.101 E(VDW )=554.459 E(ELEC)=-15965.364 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=40.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=406.769 E(kin)=54.085 temperature=3.668 | | Etotal =405.142 grad(E)=0.633 E(BOND)=77.183 E(ANGL)=49.787 | | E(DIHE)=76.859 E(IMPR)=12.856 E(VDW )=124.226 E(ELEC)=236.147 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2350.147 E(kin)=7346.282 temperature=498.291 | | Etotal =-9696.429 grad(E)=34.561 E(BOND)=2205.586 E(ANGL)=2020.710 | | E(DIHE)=1490.590 E(IMPR)=154.266 E(VDW )=463.357 E(ELEC)=-16091.199 | | E(HARM)=0.000 E(CDIH)=10.704 E(NCS )=0.000 E(NOE )=49.557 | | 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)=-2287.725 E(kin)=7394.560 temperature=501.565 | | Etotal =-9682.286 grad(E)=34.426 E(BOND)=2242.413 E(ANGL)=2018.742 | | E(DIHE)=1487.488 E(IMPR)=164.089 E(VDW )=355.859 E(ELEC)=-16010.709 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=45.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.074 E(kin)=43.543 temperature=2.953 | | Etotal =84.013 grad(E)=0.275 E(BOND)=50.414 E(ANGL)=38.324 | | E(DIHE)=18.936 E(IMPR)=7.416 E(VDW )=40.470 E(ELEC)=50.296 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1913.976 E(kin)=7377.589 temperature=500.414 | | Etotal =-9291.564 grad(E)=35.012 E(BOND)=2306.230 E(ANGL)=2048.709 | | E(DIHE)=1543.880 E(IMPR)=173.756 E(VDW )=547.611 E(ELEC)=-15966.928 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=41.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=406.194 E(kin)=53.851 temperature=3.653 | | Etotal =405.186 grad(E)=0.634 E(BOND)=77.362 E(ANGL)=49.759 | | E(DIHE)=76.352 E(IMPR)=12.838 E(VDW )=127.552 E(ELEC)=232.375 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2271.457 E(kin)=7386.919 temperature=501.047 | | Etotal =-9658.376 grad(E)=34.312 E(BOND)=2250.973 E(ANGL)=2042.545 | | E(DIHE)=1499.194 E(IMPR)=154.054 E(VDW )=449.257 E(ELEC)=-16122.070 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=54.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2290.410 E(kin)=7362.111 temperature=499.364 | | Etotal =-9652.521 grad(E)=34.530 E(BOND)=2255.106 E(ANGL)=1997.513 | | E(DIHE)=1494.538 E(IMPR)=161.373 E(VDW )=458.786 E(ELEC)=-16078.931 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=44.213 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.562 E(kin)=41.166 temperature=2.792 | | Etotal =58.763 grad(E)=0.231 E(BOND)=43.757 E(ANGL)=47.872 | | E(DIHE)=9.262 E(IMPR)=4.911 E(VDW )=23.308 E(ELEC)=45.316 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1926.524 E(kin)=7377.073 temperature=500.379 | | Etotal =-9303.596 grad(E)=34.996 E(BOND)=2304.526 E(ANGL)=2047.003 | | E(DIHE)=1542.235 E(IMPR)=173.343 E(VDW )=544.650 E(ELEC)=-15970.661 | | E(HARM)=0.000 E(CDIH)=14.092 E(NCS )=0.000 E(NOE )=41.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=405.144 E(kin)=53.549 temperature=3.632 | | Etotal =403.753 grad(E)=0.631 E(BOND)=77.029 E(ANGL)=50.540 | | E(DIHE)=75.608 E(IMPR)=12.847 E(VDW )=126.490 E(ELEC)=229.502 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2418.702 E(kin)=7459.469 temperature=505.968 | | Etotal =-9878.171 grad(E)=34.298 E(BOND)=2277.159 E(ANGL)=1944.221 | | E(DIHE)=1482.725 E(IMPR)=164.312 E(VDW )=371.027 E(ELEC)=-16169.375 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=42.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.765 E(kin)=7392.304 temperature=501.412 | | Etotal =-9719.069 grad(E)=34.505 E(BOND)=2260.947 E(ANGL)=1977.804 | | E(DIHE)=1492.493 E(IMPR)=159.059 E(VDW )=419.925 E(ELEC)=-16088.375 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=45.591 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.644 E(kin)=43.494 temperature=2.950 | | Etotal =62.506 grad(E)=0.258 E(BOND)=38.815 E(ANGL)=39.268 | | E(DIHE)=12.690 E(IMPR)=5.110 E(VDW )=29.213 E(ELEC)=36.131 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1939.435 E(kin)=7377.564 temperature=500.412 | | Etotal =-9316.999 grad(E)=34.980 E(BOND)=2303.120 E(ANGL)=2044.770 | | E(DIHE)=1540.631 E(IMPR)=172.882 E(VDW )=540.627 E(ELEC)=-15974.459 | | E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=41.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=404.835 E(kin)=53.322 temperature=3.617 | | Etotal =404.070 grad(E)=0.628 E(BOND)=76.485 E(ANGL)=51.683 | | E(DIHE)=74.931 E(IMPR)=12.921 E(VDW )=126.478 E(ELEC)=226.818 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=7.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2443.514 E(kin)=7347.913 temperature=498.401 | | Etotal =-9791.427 grad(E)=34.429 E(BOND)=2318.145 E(ANGL)=1998.250 | | E(DIHE)=1463.600 E(IMPR)=173.413 E(VDW )=455.999 E(ELEC)=-16255.713 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=45.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.030 E(kin)=7371.759 temperature=500.019 | | Etotal =-9867.789 grad(E)=34.325 E(BOND)=2240.555 E(ANGL)=1972.660 | | E(DIHE)=1470.087 E(IMPR)=166.098 E(VDW )=412.187 E(ELEC)=-16187.818 | | E(HARM)=0.000 E(CDIH)=12.021 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)=50.250 E(kin)=49.504 temperature=3.358 | | Etotal =65.565 grad(E)=0.173 E(BOND)=41.621 E(ANGL)=34.287 | | E(DIHE)=7.301 E(IMPR)=6.504 E(VDW )=36.956 E(ELEC)=37.561 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=4.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1956.828 E(kin)=7377.383 temperature=500.400 | | Etotal =-9334.211 grad(E)=34.960 E(BOND)=2301.165 E(ANGL)=2042.517 | | E(DIHE)=1538.426 E(IMPR)=172.670 E(VDW )=536.613 E(ELEC)=-15981.126 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=41.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=410.155 E(kin)=53.216 temperature=3.610 | | Etotal =409.254 grad(E)=0.629 E(BOND)=76.418 E(ANGL)=52.743 | | E(DIHE)=74.776 E(IMPR)=12.823 E(VDW )=126.645 E(ELEC)=226.409 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=7.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2462.471 E(kin)=7323.657 temperature=496.756 | | Etotal =-9786.129 grad(E)=34.405 E(BOND)=2295.095 E(ANGL)=1960.576 | | E(DIHE)=1495.233 E(IMPR)=161.610 E(VDW )=453.888 E(ELEC)=-16222.177 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=53.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.606 E(kin)=7373.675 temperature=500.149 | | Etotal =-9836.281 grad(E)=34.340 E(BOND)=2244.772 E(ANGL)=1978.084 | | E(DIHE)=1479.150 E(IMPR)=163.805 E(VDW )=447.776 E(ELEC)=-16207.407 | | E(HARM)=0.000 E(CDIH)=15.139 E(NCS )=0.000 E(NOE )=42.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.343 E(kin)=40.605 temperature=2.754 | | Etotal =42.984 grad(E)=0.148 E(BOND)=43.317 E(ANGL)=37.424 | | E(DIHE)=12.979 E(IMPR)=4.004 E(VDW )=27.862 E(ELEC)=64.424 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1972.155 E(kin)=7377.270 temperature=500.392 | | Etotal =-9349.425 grad(E)=34.941 E(BOND)=2299.456 E(ANGL)=2040.564 | | E(DIHE)=1536.630 E(IMPR)=172.402 E(VDW )=533.921 E(ELEC)=-15987.983 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=41.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=413.117 E(kin)=52.882 temperature=3.587 | | Etotal =412.160 grad(E)=0.629 E(BOND)=76.243 E(ANGL)=53.497 | | E(DIHE)=74.366 E(IMPR)=12.738 E(VDW )=125.731 E(ELEC)=226.579 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2355.429 E(kin)=7373.313 temperature=500.124 | | Etotal =-9728.742 grad(E)=34.327 E(BOND)=2290.780 E(ANGL)=2014.874 | | E(DIHE)=1498.935 E(IMPR)=156.754 E(VDW )=462.120 E(ELEC)=-16213.469 | | E(HARM)=0.000 E(CDIH)=18.496 E(NCS )=0.000 E(NOE )=42.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2433.001 E(kin)=7358.844 temperature=499.143 | | Etotal =-9791.845 grad(E)=34.357 E(BOND)=2246.313 E(ANGL)=1985.033 | | E(DIHE)=1499.491 E(IMPR)=162.632 E(VDW )=453.110 E(ELEC)=-16206.247 | | E(HARM)=0.000 E(CDIH)=17.704 E(NCS )=0.000 E(NOE )=50.119 | | 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)=37.918 E(kin)=40.601 temperature=2.754 | | Etotal =60.589 grad(E)=0.306 E(BOND)=44.490 E(ANGL)=42.204 | | E(DIHE)=8.914 E(IMPR)=4.339 E(VDW )=21.786 E(ELEC)=39.778 | | E(HARM)=0.000 E(CDIH)=4.124 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 1700 steps ----------------------------- | E(kin)+E(total)=-1985.709 E(kin)=7376.728 temperature=500.356 | | Etotal =-9362.437 grad(E)=34.924 E(BOND)=2297.893 E(ANGL)=2038.931 | | E(DIHE)=1535.538 E(IMPR)=172.114 E(VDW )=531.544 E(ELEC)=-15994.403 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=41.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=414.429 E(kin)=52.654 temperature=3.571 | | Etotal =413.008 grad(E)=0.630 E(BOND)=76.032 E(ANGL)=54.020 | | E(DIHE)=73.549 E(IMPR)=12.679 E(VDW )=124.674 E(ELEC)=226.351 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=7.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2378.173 E(kin)=7439.286 temperature=504.599 | | Etotal =-9817.459 grad(E)=33.919 E(BOND)=2259.768 E(ANGL)=1964.282 | | E(DIHE)=1511.509 E(IMPR)=161.860 E(VDW )=359.635 E(ELEC)=-16131.412 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=43.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2375.207 E(kin)=7375.090 temperature=500.244 | | Etotal =-9750.296 grad(E)=34.458 E(BOND)=2254.443 E(ANGL)=2030.572 | | E(DIHE)=1498.454 E(IMPR)=169.801 E(VDW )=424.885 E(ELEC)=-16179.290 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=38.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.617 E(kin)=45.568 temperature=3.091 | | Etotal =47.147 grad(E)=0.307 E(BOND)=48.715 E(ANGL)=38.437 | | E(DIHE)=11.136 E(IMPR)=9.235 E(VDW )=37.561 E(ELEC)=49.220 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1996.838 E(kin)=7376.681 temperature=500.352 | | Etotal =-9373.519 grad(E)=34.911 E(BOND)=2296.652 E(ANGL)=2038.692 | | E(DIHE)=1534.478 E(IMPR)=172.048 E(VDW )=528.497 E(ELEC)=-15999.685 | | E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=41.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=413.601 E(kin)=52.466 temperature=3.559 | | Etotal =412.239 grad(E)=0.628 E(BOND)=75.736 E(ANGL)=53.656 | | E(DIHE)=72.778 E(IMPR)=12.600 E(VDW )=124.321 E(ELEC)=225.364 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=7.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2465.611 E(kin)=7420.324 temperature=503.313 | | Etotal =-9885.935 grad(E)=33.868 E(BOND)=2218.343 E(ANGL)=1970.611 | | E(DIHE)=1491.558 E(IMPR)=180.547 E(VDW )=355.548 E(ELEC)=-16163.947 | | E(HARM)=0.000 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=46.018 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2402.511 E(kin)=7381.618 temperature=500.687 | | Etotal =-9784.129 grad(E)=34.440 E(BOND)=2246.261 E(ANGL)=2010.029 | | E(DIHE)=1488.956 E(IMPR)=174.228 E(VDW )=367.673 E(ELEC)=-16126.883 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=40.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.103 E(kin)=43.762 temperature=2.968 | | Etotal =58.130 grad(E)=0.347 E(BOND)=44.431 E(ANGL)=43.032 | | E(DIHE)=10.418 E(IMPR)=6.847 E(VDW )=17.348 E(ELEC)=52.618 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2008.106 E(kin)=7376.819 temperature=500.362 | | Etotal =-9384.925 grad(E)=34.898 E(BOND)=2295.252 E(ANGL)=2037.896 | | E(DIHE)=1533.213 E(IMPR)=172.109 E(VDW )=524.029 E(ELEC)=-16003.218 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=41.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=413.271 E(kin)=52.250 temperature=3.544 | | Etotal =412.149 grad(E)=0.627 E(BOND)=75.499 E(ANGL)=53.597 | | E(DIHE)=72.169 E(IMPR)=12.481 E(VDW )=125.432 E(ELEC)=223.365 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2384.502 E(kin)=7398.931 temperature=501.862 | | Etotal =-9783.432 grad(E)=34.442 E(BOND)=2244.583 E(ANGL)=2077.023 | | E(DIHE)=1467.601 E(IMPR)=172.800 E(VDW )=443.102 E(ELEC)=-16248.871 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=48.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.127 E(kin)=7362.737 temperature=499.407 | | Etotal =-9778.864 grad(E)=34.418 E(BOND)=2247.213 E(ANGL)=2006.095 | | E(DIHE)=1490.226 E(IMPR)=180.129 E(VDW )=376.699 E(ELEC)=-16139.156 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=45.312 | | 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)=48.191 E(kin)=46.744 temperature=3.171 | | Etotal =63.806 grad(E)=0.311 E(BOND)=36.550 E(ANGL)=39.075 | | E(DIHE)=10.926 E(IMPR)=6.931 E(VDW )=38.958 E(ELEC)=54.743 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=6.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2019.134 E(kin)=7376.438 temperature=500.336 | | Etotal =-9395.572 grad(E)=34.885 E(BOND)=2293.954 E(ANGL)=2037.037 | | E(DIHE)=1532.052 E(IMPR)=172.326 E(VDW )=520.047 E(ELEC)=-16006.892 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=41.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=413.058 E(kin)=52.159 temperature=3.538 | | Etotal =411.664 grad(E)=0.625 E(BOND)=75.118 E(ANGL)=53.505 | | E(DIHE)=71.551 E(IMPR)=12.432 E(VDW )=126.174 E(ELEC)=221.608 | | E(HARM)=0.000 E(CDIH)=4.462 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 | ------------------------------------------------------------------------------- NBONDS: found 588725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2473.969 E(kin)=7325.651 temperature=496.891 | | Etotal =-9799.620 grad(E)=34.347 E(BOND)=2254.649 E(ANGL)=1984.546 | | E(DIHE)=1492.061 E(IMPR)=163.432 E(VDW )=418.426 E(ELEC)=-16175.231 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=52.723 | | 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)=-2525.709 E(kin)=7381.176 temperature=500.657 | | Etotal =-9906.885 grad(E)=34.233 E(BOND)=2231.167 E(ANGL)=1991.821 | | E(DIHE)=1476.618 E(IMPR)=164.504 E(VDW )=440.511 E(ELEC)=-16268.146 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=44.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.725 E(kin)=64.824 temperature=4.397 | | Etotal =79.260 grad(E)=0.444 E(BOND)=39.698 E(ANGL)=47.088 | | E(DIHE)=8.736 E(IMPR)=4.454 E(VDW )=31.205 E(ELEC)=77.322 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2032.465 E(kin)=7376.563 temperature=500.344 | | Etotal =-9409.028 grad(E)=34.867 E(BOND)=2292.301 E(ANGL)=2035.847 | | E(DIHE)=1530.593 E(IMPR)=172.120 E(VDW )=517.954 E(ELEC)=-16013.768 | | E(HARM)=0.000 E(CDIH)=14.092 E(NCS )=0.000 E(NOE )=41.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=415.716 E(kin)=52.537 temperature=3.564 | | Etotal =414.574 grad(E)=0.630 E(BOND)=75.078 E(ANGL)=53.835 | | E(DIHE)=71.172 E(IMPR)=12.352 E(VDW )=125.254 E(ELEC)=222.989 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2447.344 E(kin)=7366.205 temperature=499.642 | | Etotal =-9813.549 grad(E)=34.541 E(BOND)=2241.664 E(ANGL)=2070.287 | | E(DIHE)=1469.772 E(IMPR)=175.462 E(VDW )=504.342 E(ELEC)=-16342.049 | | E(HARM)=0.000 E(CDIH)=15.086 E(NCS )=0.000 E(NOE )=51.887 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.935 E(kin)=7369.446 temperature=499.862 | | Etotal =-9801.381 grad(E)=34.357 E(BOND)=2241.582 E(ANGL)=2005.075 | | E(DIHE)=1482.458 E(IMPR)=168.830 E(VDW )=466.578 E(ELEC)=-16224.304 | | E(HARM)=0.000 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=45.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.943 E(kin)=31.103 temperature=2.110 | | Etotal =31.025 grad(E)=0.218 E(BOND)=49.465 E(ANGL)=36.725 | | E(DIHE)=11.095 E(IMPR)=5.194 E(VDW )=26.490 E(ELEC)=63.935 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.049 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2042.708 E(kin)=7376.380 temperature=500.332 | | Etotal =-9419.088 grad(E)=34.854 E(BOND)=2291.001 E(ANGL)=2035.058 | | E(DIHE)=1529.359 E(IMPR)=172.035 E(VDW )=516.637 E(ELEC)=-16019.166 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=41.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=415.187 E(kin)=52.109 temperature=3.535 | | Etotal =413.927 grad(E)=0.628 E(BOND)=74.962 E(ANGL)=53.686 | | E(DIHE)=70.687 E(IMPR)=12.232 E(VDW )=123.977 E(ELEC)=222.848 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=7.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2589.692 E(kin)=7323.464 temperature=496.743 | | Etotal =-9913.155 grad(E)=34.215 E(BOND)=2212.858 E(ANGL)=2002.053 | | E(DIHE)=1472.431 E(IMPR)=173.686 E(VDW )=499.608 E(ELEC)=-16318.621 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=32.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2528.605 E(kin)=7387.349 temperature=501.076 | | Etotal =-9915.954 grad(E)=34.339 E(BOND)=2244.691 E(ANGL)=2004.601 | | E(DIHE)=1459.740 E(IMPR)=167.690 E(VDW )=547.224 E(ELEC)=-16399.377 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=44.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.598 E(kin)=29.762 temperature=2.019 | | Etotal =45.177 grad(E)=0.185 E(BOND)=37.049 E(ANGL)=22.407 | | E(DIHE)=9.169 E(IMPR)=4.754 E(VDW )=43.414 E(ELEC)=39.438 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2054.855 E(kin)=7376.654 temperature=500.351 | | Etotal =-9431.510 grad(E)=34.841 E(BOND)=2289.843 E(ANGL)=2034.296 | | E(DIHE)=1527.618 E(IMPR)=171.927 E(VDW )=517.402 E(ELEC)=-16028.671 | | E(HARM)=0.000 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=41.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=416.981 E(kin)=51.697 temperature=3.507 | | Etotal =416.078 grad(E)=0.626 E(BOND)=74.601 E(ANGL)=53.341 | | E(DIHE)=70.654 E(IMPR)=12.121 E(VDW )=122.702 E(ELEC)=227.997 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4946 SELRPN: 0 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : -0.02736 0.03431 -0.03788 ang. mom. [amu A/ps] : 58455.54351 285599.58540 251961.02490 kin. ener. [Kcal/mol] : 0.99308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 12355 exclusions, 4145 interactions(1-4) and 8210 GB exclusions NBONDS: found 589547 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)=-1429.149 E(kin)=7416.025 temperature=503.021 | | Etotal =-8845.175 grad(E)=33.789 E(BOND)=2174.087 E(ANGL)=2057.710 | | E(DIHE)=2454.052 E(IMPR)=243.161 E(VDW )=499.608 E(ELEC)=-16318.621 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=32.169 | | 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 589890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1304.881 E(kin)=7430.735 temperature=504.019 | | Etotal =-8735.616 grad(E)=34.651 E(BOND)=2262.762 E(ANGL)=2071.422 | | E(DIHE)=2291.792 E(IMPR)=217.121 E(VDW )=397.152 E(ELEC)=-16041.406 | | E(HARM)=0.000 E(CDIH)=13.710 E(NCS )=0.000 E(NOE )=51.831 | | 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)=-1393.248 E(kin)=7358.181 temperature=499.098 | | Etotal =-8751.429 grad(E)=34.927 E(BOND)=2291.651 E(ANGL)=2089.326 | | E(DIHE)=2337.845 E(IMPR)=215.955 E(VDW )=498.803 E(ELEC)=-16242.314 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=42.737 | | 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)=44.373 E(kin)=68.740 temperature=4.663 | | Etotal =88.513 grad(E)=0.630 E(BOND)=51.027 E(ANGL)=53.738 | | E(DIHE)=40.071 E(IMPR)=6.797 E(VDW )=46.869 E(ELEC)=135.350 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=7.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1497.016 E(kin)=7368.677 temperature=499.810 | | Etotal =-8865.693 grad(E)=35.213 E(BOND)=2294.237 E(ANGL)=2026.109 | | E(DIHE)=2322.982 E(IMPR)=192.971 E(VDW )=455.835 E(ELEC)=-16211.216 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=39.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1385.421 E(kin)=7396.358 temperature=501.687 | | Etotal =-8781.779 grad(E)=34.949 E(BOND)=2291.950 E(ANGL)=2069.996 | | E(DIHE)=2306.281 E(IMPR)=208.145 E(VDW )=408.492 E(ELEC)=-16130.384 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=48.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.951 E(kin)=57.292 temperature=3.886 | | Etotal =92.689 grad(E)=0.414 E(BOND)=47.631 E(ANGL)=49.215 | | E(DIHE)=14.865 E(IMPR)=7.651 E(VDW )=31.186 E(ELEC)=73.577 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=8.059 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1389.334 E(kin)=7377.269 temperature=500.392 | | Etotal =-8766.604 grad(E)=34.938 E(BOND)=2291.800 E(ANGL)=2079.661 | | E(DIHE)=2322.063 E(IMPR)=212.050 E(VDW )=453.647 E(ELEC)=-16186.349 | | E(HARM)=0.000 E(CDIH)=15.086 E(NCS )=0.000 E(NOE )=45.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=58.111 E(kin)=66.092 temperature=4.483 | | Etotal =91.887 grad(E)=0.533 E(BOND)=49.358 E(ANGL)=52.425 | | E(DIHE)=34.094 E(IMPR)=8.223 E(VDW )=60.197 E(ELEC)=122.469 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=8.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1392.885 E(kin)=7293.014 temperature=494.677 | | Etotal =-8685.899 grad(E)=35.231 E(BOND)=2253.114 E(ANGL)=2095.665 | | E(DIHE)=2303.502 E(IMPR)=207.299 E(VDW )=429.938 E(ELEC)=-16040.524 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=56.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1457.269 E(kin)=7356.365 temperature=498.974 | | Etotal =-8813.634 grad(E)=34.869 E(BOND)=2278.916 E(ANGL)=2015.125 | | E(DIHE)=2311.757 E(IMPR)=204.836 E(VDW )=420.769 E(ELEC)=-16112.920 | | E(HARM)=0.000 E(CDIH)=16.466 E(NCS )=0.000 E(NOE )=51.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.882 E(kin)=40.186 temperature=2.726 | | Etotal =54.578 grad(E)=0.383 E(BOND)=46.457 E(ANGL)=41.792 | | E(DIHE)=6.935 E(IMPR)=8.844 E(VDW )=24.607 E(ELEC)=49.412 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1411.979 E(kin)=7370.301 temperature=499.920 | | Etotal =-8782.281 grad(E)=34.915 E(BOND)=2287.505 E(ANGL)=2058.149 | | E(DIHE)=2318.627 E(IMPR)=209.645 E(VDW )=442.688 E(ELEC)=-16161.873 | | E(HARM)=0.000 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=47.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=59.623 E(kin)=59.561 temperature=4.040 | | Etotal =84.340 grad(E)=0.489 E(BOND)=48.790 E(ANGL)=57.792 | | E(DIHE)=28.541 E(IMPR)=9.095 E(VDW )=53.459 E(ELEC)=109.595 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=7.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1375.821 E(kin)=7379.457 temperature=500.541 | | Etotal =-8755.278 grad(E)=35.409 E(BOND)=2262.056 E(ANGL)=2115.025 | | E(DIHE)=2295.679 E(IMPR)=216.484 E(VDW )=381.048 E(ELEC)=-16095.056 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=54.409 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1338.851 E(kin)=7372.755 temperature=500.086 | | Etotal =-8711.606 grad(E)=34.999 E(BOND)=2288.973 E(ANGL)=2079.016 | | E(DIHE)=2313.220 E(IMPR)=205.773 E(VDW )=405.966 E(ELEC)=-16062.136 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=45.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.659 E(kin)=45.112 temperature=3.060 | | Etotal =50.365 grad(E)=0.332 E(BOND)=45.801 E(ANGL)=26.229 | | E(DIHE)=10.103 E(IMPR)=4.519 E(VDW )=25.354 E(ELEC)=43.665 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=6.001 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1393.697 E(kin)=7370.915 temperature=499.961 | | Etotal =-8764.612 grad(E)=34.936 E(BOND)=2287.872 E(ANGL)=2063.366 | | E(DIHE)=2317.276 E(IMPR)=208.677 E(VDW )=433.508 E(ELEC)=-16136.939 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=46.938 | | 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)=61.716 E(kin)=56.307 temperature=3.819 | | Etotal =83.100 grad(E)=0.457 E(BOND)=48.065 E(ANGL)=52.522 | | E(DIHE)=25.336 E(IMPR)=8.364 E(VDW )=50.566 E(ELEC)=106.537 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.03929 -0.00763 -0.02972 ang. mom. [amu A/ps] : 88762.07652 -56328.03500 93124.65778 kin. ener. [Kcal/mol] : 0.73453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-1736.410 E(kin)=6914.119 temperature=468.977 | | Etotal =-8650.529 grad(E)=34.979 E(BOND)=2223.676 E(ANGL)=2171.561 | | E(DIHE)=2295.679 E(IMPR)=303.077 E(VDW )=381.048 E(ELEC)=-16095.056 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=54.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1985.835 E(kin)=7012.354 temperature=475.641 | | Etotal =-8998.189 grad(E)=34.580 E(BOND)=2188.490 E(ANGL)=1958.446 | | E(DIHE)=2282.236 E(IMPR)=213.771 E(VDW )=407.804 E(ELEC)=-16121.577 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=54.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.278 E(kin)=7034.963 temperature=477.174 | | Etotal =-8875.241 grad(E)=34.804 E(BOND)=2241.468 E(ANGL)=2058.112 | | E(DIHE)=2304.464 E(IMPR)=247.872 E(VDW )=363.459 E(ELEC)=-16149.586 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=47.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.882 E(kin)=41.309 temperature=2.802 | | Etotal =89.407 grad(E)=0.246 E(BOND)=45.383 E(ANGL)=62.205 | | E(DIHE)=11.110 E(IMPR)=21.956 E(VDW )=22.076 E(ELEC)=38.196 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=6.569 | | 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 587008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2014.787 E(kin)=7014.733 temperature=475.802 | | Etotal =-9029.520 grad(E)=34.827 E(BOND)=2215.639 E(ANGL)=1918.234 | | E(DIHE)=2300.796 E(IMPR)=243.108 E(VDW )=399.033 E(ELEC)=-16174.852 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=49.443 | | 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)=-1989.965 E(kin)=7008.338 temperature=475.368 | | Etotal =-8998.302 grad(E)=34.622 E(BOND)=2231.112 E(ANGL)=1980.971 | | E(DIHE)=2305.112 E(IMPR)=225.426 E(VDW )=362.620 E(ELEC)=-16166.824 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=47.017 | | 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)=14.098 E(kin)=40.444 temperature=2.743 | | Etotal =44.828 grad(E)=0.335 E(BOND)=38.316 E(ANGL)=36.358 | | E(DIHE)=13.297 E(IMPR)=9.940 E(VDW )=40.011 E(ELEC)=46.071 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=6.463 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1915.121 E(kin)=7021.650 temperature=476.271 | | Etotal =-8936.772 grad(E)=34.713 E(BOND)=2236.290 E(ANGL)=2019.541 | | E(DIHE)=2304.788 E(IMPR)=236.649 E(VDW )=363.039 E(ELEC)=-16158.205 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=47.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.454 E(kin)=42.992 temperature=2.916 | | Etotal =93.742 grad(E)=0.307 E(BOND)=42.316 E(ANGL)=63.901 | | E(DIHE)=12.257 E(IMPR)=20.406 E(VDW )=32.316 E(ELEC)=43.186 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2057.987 E(kin)=7021.524 temperature=476.263 | | Etotal =-9079.510 grad(E)=34.636 E(BOND)=2203.837 E(ANGL)=1994.857 | | E(DIHE)=2289.073 E(IMPR)=240.339 E(VDW )=357.256 E(ELEC)=-16227.040 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=51.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2030.360 E(kin)=7007.853 temperature=475.335 | | Etotal =-9038.213 grad(E)=34.542 E(BOND)=2221.729 E(ANGL)=2007.281 | | E(DIHE)=2292.526 E(IMPR)=248.751 E(VDW )=359.921 E(ELEC)=-16231.517 | | E(HARM)=0.000 E(CDIH)=12.796 E(NCS )=0.000 E(NOE )=50.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.494 E(kin)=47.168 temperature=3.199 | | Etotal =53.430 grad(E)=0.384 E(BOND)=32.016 E(ANGL)=39.803 | | E(DIHE)=14.462 E(IMPR)=7.012 E(VDW )=17.796 E(ELEC)=30.239 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1953.534 E(kin)=7017.051 temperature=475.959 | | Etotal =-8970.585 grad(E)=34.656 E(BOND)=2231.436 E(ANGL)=2015.455 | | E(DIHE)=2300.701 E(IMPR)=240.683 E(VDW )=362.000 E(ELEC)=-16182.642 | | E(HARM)=0.000 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=48.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.564 E(kin)=44.901 temperature=3.046 | | Etotal =95.377 grad(E)=0.344 E(BOND)=39.782 E(ANGL)=57.304 | | E(DIHE)=14.258 E(IMPR)=18.070 E(VDW )=28.354 E(ELEC)=52.369 | | E(HARM)=0.000 E(CDIH)=4.447 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 | ------------------------------------------------------------------------------- NBONDS: found 587106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2230.294 E(kin)=7093.495 temperature=481.144 | | Etotal =-9323.789 grad(E)=33.699 E(BOND)=2172.167 E(ANGL)=1939.276 | | E(DIHE)=2322.224 E(IMPR)=245.365 E(VDW )=383.939 E(ELEC)=-16445.077 | | E(HARM)=0.000 E(CDIH)=13.459 E(NCS )=0.000 E(NOE )=44.857 | | 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)=-2132.261 E(kin)=7024.696 temperature=476.478 | | Etotal =-9156.957 grad(E)=34.433 E(BOND)=2213.318 E(ANGL)=1972.872 | | E(DIHE)=2298.350 E(IMPR)=236.397 E(VDW )=390.755 E(ELEC)=-16325.727 | | E(HARM)=0.000 E(CDIH)=13.104 E(NCS )=0.000 E(NOE )=43.974 | | 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)=34.731 E(kin)=50.641 temperature=3.435 | | Etotal =65.086 grad(E)=0.356 E(BOND)=35.061 E(ANGL)=36.270 | | E(DIHE)=11.536 E(IMPR)=7.117 E(VDW )=19.606 E(ELEC)=54.667 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=6.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1998.216 E(kin)=7018.962 temperature=476.089 | | Etotal =-9017.178 grad(E)=34.600 E(BOND)=2226.907 E(ANGL)=2004.809 | | E(DIHE)=2300.113 E(IMPR)=239.612 E(VDW )=369.189 E(ELEC)=-16218.413 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=47.232 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.007 E(kin)=46.521 temperature=3.155 | | Etotal =119.976 grad(E)=0.360 E(BOND)=39.444 E(ANGL)=55.961 | | E(DIHE)=13.666 E(IMPR)=16.156 E(VDW )=29.225 E(ELEC)=81.503 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=6.234 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00722 0.01733 0.07155 ang. mom. [amu A/ps] : -2248.63987 34482.55988 17225.50505 kin. ener. [Kcal/mol] : 1.61716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-2515.566 E(kin)=6692.514 temperature=453.946 | | Etotal =-9208.080 grad(E)=33.372 E(BOND)=2138.307 E(ANGL)=1990.699 | | E(DIHE)=2322.224 E(IMPR)=343.512 E(VDW )=383.939 E(ELEC)=-16445.077 | | E(HARM)=0.000 E(CDIH)=13.459 E(NCS )=0.000 E(NOE )=44.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2830.860 E(kin)=6645.056 temperature=450.727 | | Etotal =-9475.916 grad(E)=33.823 E(BOND)=2209.471 E(ANGL)=1929.851 | | E(DIHE)=2277.120 E(IMPR)=284.645 E(VDW )=472.672 E(ELEC)=-16707.646 | | E(HARM)=0.000 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=45.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.043 E(kin)=6673.591 temperature=452.663 | | Etotal =-9357.634 grad(E)=33.541 E(BOND)=2159.563 E(ANGL)=1909.071 | | E(DIHE)=2292.080 E(IMPR)=296.247 E(VDW )=422.317 E(ELEC)=-16498.615 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=47.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.323 E(kin)=47.721 temperature=3.237 | | Etotal =115.371 grad(E)=0.346 E(BOND)=45.156 E(ANGL)=34.655 | | E(DIHE)=16.553 E(IMPR)=16.745 E(VDW )=34.987 E(ELEC)=96.146 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=5.026 | | 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 588026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2905.976 E(kin)=6672.762 temperature=452.606 | | Etotal =-9578.738 grad(E)=33.605 E(BOND)=2137.200 E(ANGL)=1839.864 | | E(DIHE)=2292.021 E(IMPR)=256.581 E(VDW )=443.383 E(ELEC)=-16608.318 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=45.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2888.846 E(kin)=6645.766 temperature=450.775 | | Etotal =-9534.613 grad(E)=33.316 E(BOND)=2138.960 E(ANGL)=1880.720 | | E(DIHE)=2284.747 E(IMPR)=281.760 E(VDW )=520.922 E(ELEC)=-16699.241 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=46.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.040 E(kin)=62.479 temperature=4.238 | | Etotal =66.863 grad(E)=0.528 E(BOND)=45.226 E(ANGL)=46.163 | | E(DIHE)=11.434 E(IMPR)=12.453 E(VDW )=44.726 E(ELEC)=44.416 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=3.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2786.445 E(kin)=6659.678 temperature=451.719 | | Etotal =-9446.123 grad(E)=33.429 E(BOND)=2149.262 E(ANGL)=1894.895 | | E(DIHE)=2288.414 E(IMPR)=289.003 E(VDW )=471.619 E(ELEC)=-16598.928 | | E(HARM)=0.000 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=47.072 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.041 E(kin)=57.306 temperature=3.887 | | Etotal =129.309 grad(E)=0.460 E(BOND)=46.350 E(ANGL)=43.208 | | E(DIHE)=14.691 E(IMPR)=16.438 E(VDW )=63.585 E(ELEC)=125.184 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=4.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2938.124 E(kin)=6741.298 temperature=457.255 | | Etotal =-9679.421 grad(E)=33.137 E(BOND)=2132.860 E(ANGL)=1798.642 | | E(DIHE)=2272.015 E(IMPR)=244.280 E(VDW )=430.550 E(ELEC)=-16624.366 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=54.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2922.929 E(kin)=6639.354 temperature=450.340 | | Etotal =-9562.283 grad(E)=33.251 E(BOND)=2131.641 E(ANGL)=1848.426 | | E(DIHE)=2277.891 E(IMPR)=266.028 E(VDW )=410.569 E(ELEC)=-16552.690 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=42.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.032 E(kin)=49.968 temperature=3.389 | | Etotal =56.438 grad(E)=0.389 E(BOND)=33.622 E(ANGL)=41.426 | | E(DIHE)=9.901 E(IMPR)=11.401 E(VDW )=14.932 E(ELEC)=30.824 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=5.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2831.939 E(kin)=6652.904 temperature=451.259 | | Etotal =-9484.843 grad(E)=33.369 E(BOND)=2143.388 E(ANGL)=1879.405 | | E(DIHE)=2284.906 E(IMPR)=281.345 E(VDW )=451.269 E(ELEC)=-16583.515 | | E(HARM)=0.000 E(CDIH)=12.901 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)=124.923 E(kin)=55.798 temperature=3.785 | | Etotal =123.319 grad(E)=0.446 E(BOND)=43.336 E(ANGL)=47.922 | | E(DIHE)=14.183 E(IMPR)=18.460 E(VDW )=59.983 E(ELEC)=106.015 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=5.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2835.816 E(kin)=6725.717 temperature=456.198 | | Etotal =-9561.532 grad(E)=32.984 E(BOND)=2172.672 E(ANGL)=1827.164 | | E(DIHE)=2281.743 E(IMPR)=246.411 E(VDW )=472.488 E(ELEC)=-16626.849 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=52.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.891 E(kin)=6620.287 temperature=449.047 | | Etotal =-9505.178 grad(E)=33.321 E(BOND)=2135.315 E(ANGL)=1891.297 | | E(DIHE)=2278.153 E(IMPR)=250.460 E(VDW )=473.998 E(ELEC)=-16600.304 | | E(HARM)=0.000 E(CDIH)=12.553 E(NCS )=0.000 E(NOE )=53.350 | | 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)=55.582 E(kin)=55.217 temperature=3.745 | | Etotal =73.420 grad(E)=0.467 E(BOND)=46.722 E(ANGL)=41.198 | | E(DIHE)=12.083 E(IMPR)=9.437 E(VDW )=43.550 E(ELEC)=20.786 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=5.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2845.177 E(kin)=6644.750 temperature=450.706 | | Etotal =-9489.927 grad(E)=33.357 E(BOND)=2141.370 E(ANGL)=1882.378 | | E(DIHE)=2283.218 E(IMPR)=273.624 E(VDW )=456.952 E(ELEC)=-16587.712 | | E(HARM)=0.000 E(CDIH)=12.814 E(NCS )=0.000 E(NOE )=47.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.028 E(kin)=57.417 temperature=3.895 | | Etotal =113.273 grad(E)=0.452 E(BOND)=44.345 E(ANGL)=46.618 | | E(DIHE)=13.997 E(IMPR)=21.370 E(VDW )=57.179 E(ELEC)=92.684 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=6.405 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.04106 -0.02634 -0.01915 ang. mom. [amu A/ps] :-175865.83691-141193.96069 131967.31876 kin. ener. [Kcal/mol] : 0.81159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-3067.260 E(kin)=6380.476 temperature=432.781 | | Etotal =-9447.735 grad(E)=32.687 E(BOND)=2136.891 E(ANGL)=1878.177 | | E(DIHE)=2281.743 E(IMPR)=344.976 E(VDW )=472.488 E(ELEC)=-16626.849 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=52.875 | | 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 589683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3655.914 E(kin)=6171.007 temperature=418.573 | | Etotal =-9826.921 grad(E)=33.007 E(BOND)=2157.385 E(ANGL)=1761.197 | | E(DIHE)=2266.742 E(IMPR)=268.346 E(VDW )=458.727 E(ELEC)=-16797.561 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=46.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3408.438 E(kin)=6335.701 temperature=429.744 | | Etotal =-9744.138 grad(E)=32.598 E(BOND)=2109.777 E(ANGL)=1779.340 | | E(DIHE)=2284.989 E(IMPR)=280.077 E(VDW )=416.707 E(ELEC)=-16673.235 | | E(HARM)=0.000 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=46.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.095 E(kin)=66.626 temperature=4.519 | | Etotal =168.511 grad(E)=0.478 E(BOND)=46.658 E(ANGL)=42.938 | | E(DIHE)=16.024 E(IMPR)=16.250 E(VDW )=33.863 E(ELEC)=86.940 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3835.905 E(kin)=6264.627 temperature=424.923 | | Etotal =-10100.532 grad(E)=32.398 E(BOND)=2041.910 E(ANGL)=1727.998 | | E(DIHE)=2294.661 E(IMPR)=280.035 E(VDW )=636.674 E(ELEC)=-17129.473 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=35.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3738.472 E(kin)=6289.697 temperature=426.623 | | Etotal =-10028.169 grad(E)=32.209 E(BOND)=2079.529 E(ANGL)=1703.402 | | E(DIHE)=2277.154 E(IMPR)=272.479 E(VDW )=508.029 E(ELEC)=-16922.983 | | E(HARM)=0.000 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=40.038 | | 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)=62.908 E(kin)=47.327 temperature=3.210 | | Etotal =80.008 grad(E)=0.425 E(BOND)=36.652 E(ANGL)=46.365 | | E(DIHE)=11.454 E(IMPR)=7.459 E(VDW )=50.483 E(ELEC)=98.053 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3573.455 E(kin)=6312.699 temperature=428.184 | | Etotal =-9886.154 grad(E)=32.403 E(BOND)=2094.653 E(ANGL)=1741.371 | | E(DIHE)=2281.071 E(IMPR)=276.278 E(VDW )=462.368 E(ELEC)=-16798.109 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=43.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.713 E(kin)=62.197 temperature=4.219 | | Etotal =193.822 grad(E)=0.492 E(BOND)=44.597 E(ANGL)=58.637 | | E(DIHE)=14.468 E(IMPR)=13.201 E(VDW )=62.710 E(ELEC)=155.499 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=5.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3962.317 E(kin)=6286.158 temperature=426.383 | | Etotal =-10248.475 grad(E)=31.759 E(BOND)=2033.238 E(ANGL)=1686.038 | | E(DIHE)=2267.207 E(IMPR)=262.768 E(VDW )=548.153 E(ELEC)=-17103.239 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=47.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3882.241 E(kin)=6282.153 temperature=426.112 | | Etotal =-10164.395 grad(E)=31.999 E(BOND)=2068.059 E(ANGL)=1708.822 | | E(DIHE)=2264.293 E(IMPR)=260.977 E(VDW )=575.460 E(ELEC)=-17099.482 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=46.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.466 E(kin)=49.668 temperature=3.369 | | Etotal =72.787 grad(E)=0.439 E(BOND)=39.949 E(ANGL)=37.891 | | E(DIHE)=10.135 E(IMPR)=8.793 E(VDW )=61.620 E(ELEC)=27.709 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=5.140 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3676.384 E(kin)=6302.517 temperature=427.493 | | Etotal =-9978.901 grad(E)=32.268 E(BOND)=2085.789 E(ANGL)=1730.521 | | E(DIHE)=2275.479 E(IMPR)=271.178 E(VDW )=500.066 E(ELEC)=-16898.567 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=44.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.128 E(kin)=60.072 temperature=4.075 | | Etotal =209.797 grad(E)=0.512 E(BOND)=44.890 E(ANGL)=54.829 | | E(DIHE)=15.374 E(IMPR)=13.928 E(VDW )=82.034 E(ELEC)=191.205 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=5.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3867.648 E(kin)=6358.199 temperature=431.270 | | Etotal =-10225.846 grad(E)=31.791 E(BOND)=2062.954 E(ANGL)=1646.250 | | E(DIHE)=2280.096 E(IMPR)=274.187 E(VDW )=513.176 E(ELEC)=-17059.290 | | E(HARM)=0.000 E(CDIH)=13.221 E(NCS )=0.000 E(NOE )=43.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3865.344 E(kin)=6255.264 temperature=424.288 | | Etotal =-10120.608 grad(E)=32.029 E(BOND)=2055.796 E(ANGL)=1670.438 | | E(DIHE)=2278.476 E(IMPR)=277.578 E(VDW )=519.120 E(ELEC)=-16977.531 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=43.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.262 E(kin)=54.624 temperature=3.705 | | Etotal =60.229 grad(E)=0.340 E(BOND)=45.360 E(ANGL)=34.898 | | E(DIHE)=8.685 E(IMPR)=6.656 E(VDW )=10.114 E(ELEC)=44.047 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=4.415 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3723.624 E(kin)=6290.704 temperature=426.692 | | Etotal =-10014.328 grad(E)=32.209 E(BOND)=2078.291 E(ANGL)=1715.501 | | E(DIHE)=2276.228 E(IMPR)=272.778 E(VDW )=504.829 E(ELEC)=-16918.308 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=44.199 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.195 E(kin)=62.218 temperature=4.220 | | Etotal =194.121 grad(E)=0.486 E(BOND)=46.844 E(ANGL)=56.886 | | E(DIHE)=14.064 E(IMPR)=12.816 E(VDW )=71.699 E(ELEC)=170.510 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=5.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00086 -0.00229 -0.03048 ang. mom. [amu A/ps] : 13930.11538-302938.09127 233851.58072 kin. ener. [Kcal/mol] : 0.27624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-4232.865 E(kin)=5868.212 temperature=398.035 | | Etotal =-10101.077 grad(E)=31.573 E(BOND)=2031.987 E(ANGL)=1692.310 | | E(DIHE)=2280.096 E(IMPR)=383.862 E(VDW )=513.176 E(ELEC)=-17059.290 | | E(HARM)=0.000 E(CDIH)=13.221 E(NCS )=0.000 E(NOE )=43.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4543.896 E(kin)=5891.005 temperature=399.581 | | Etotal =-10434.901 grad(E)=31.173 E(BOND)=1944.950 E(ANGL)=1666.926 | | E(DIHE)=2286.502 E(IMPR)=290.906 E(VDW )=533.602 E(ELEC)=-17215.867 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=47.210 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4432.238 E(kin)=5936.109 temperature=402.640 | | Etotal =-10368.348 grad(E)=31.239 E(BOND)=1960.401 E(ANGL)=1659.641 | | E(DIHE)=2289.574 E(IMPR)=303.893 E(VDW )=560.314 E(ELEC)=-17196.296 | | E(HARM)=0.000 E(CDIH)=11.780 E(NCS )=0.000 E(NOE )=42.345 | | 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)=98.491 E(kin)=41.795 temperature=2.835 | | Etotal =84.401 grad(E)=0.225 E(BOND)=36.114 E(ANGL)=29.717 | | E(DIHE)=10.404 E(IMPR)=18.327 E(VDW )=18.479 E(ELEC)=69.409 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=3.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4649.932 E(kin)=5828.487 temperature=395.340 | | Etotal =-10478.419 grad(E)=31.375 E(BOND)=1953.641 E(ANGL)=1649.466 | | E(DIHE)=2258.574 E(IMPR)=278.719 E(VDW )=632.868 E(ELEC)=-17308.958 | | E(HARM)=0.000 E(CDIH)=20.210 E(NCS )=0.000 E(NOE )=37.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4568.617 E(kin)=5908.881 temperature=400.793 | | Etotal =-10477.498 grad(E)=31.088 E(BOND)=1947.232 E(ANGL)=1631.358 | | E(DIHE)=2278.109 E(IMPR)=266.210 E(VDW )=610.080 E(ELEC)=-17266.331 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=42.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.793 E(kin)=42.682 temperature=2.895 | | Etotal =63.659 grad(E)=0.200 E(BOND)=33.348 E(ANGL)=38.963 | | E(DIHE)=10.498 E(IMPR)=11.804 E(VDW )=36.699 E(ELEC)=58.544 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=5.566 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4500.428 E(kin)=5922.495 temperature=401.717 | | Etotal =-10422.923 grad(E)=31.163 E(BOND)=1953.817 E(ANGL)=1645.499 | | E(DIHE)=2283.842 E(IMPR)=285.051 E(VDW )=585.197 E(ELEC)=-17231.313 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=42.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.706 E(kin)=44.380 temperature=3.010 | | Etotal =92.555 grad(E)=0.226 E(BOND)=35.377 E(ANGL)=37.425 | | E(DIHE)=11.920 E(IMPR)=24.344 E(VDW )=38.253 E(ELEC)=73.135 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=4.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4637.511 E(kin)=5956.019 temperature=403.990 | | Etotal =-10593.530 grad(E)=30.991 E(BOND)=1872.295 E(ANGL)=1621.621 | | E(DIHE)=2287.727 E(IMPR)=264.748 E(VDW )=538.243 E(ELEC)=-17227.866 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=41.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4612.702 E(kin)=5898.932 temperature=400.118 | | Etotal =-10511.635 grad(E)=30.993 E(BOND)=1936.383 E(ANGL)=1634.192 | | E(DIHE)=2281.003 E(IMPR)=274.796 E(VDW )=600.092 E(ELEC)=-17295.742 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=43.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.844 E(kin)=39.409 temperature=2.673 | | Etotal =43.553 grad(E)=0.278 E(BOND)=38.721 E(ANGL)=32.353 | | E(DIHE)=9.314 E(IMPR)=8.028 E(VDW )=31.966 E(ELEC)=31.351 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=5.878 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4537.853 E(kin)=5914.641 temperature=401.184 | | Etotal =-10452.493 grad(E)=31.106 E(BOND)=1948.005 E(ANGL)=1641.730 | | E(DIHE)=2282.895 E(IMPR)=281.633 E(VDW )=590.162 E(ELEC)=-17252.790 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=42.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.824 E(kin)=44.206 temperature=2.998 | | Etotal =89.956 grad(E)=0.257 E(BOND)=37.439 E(ANGL)=36.208 | | E(DIHE)=11.200 E(IMPR)=20.975 E(VDW )=36.952 E(ELEC)=69.397 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=5.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4740.353 E(kin)=5931.636 temperature=402.337 | | Etotal =-10671.989 grad(E)=30.592 E(BOND)=1904.582 E(ANGL)=1634.893 | | E(DIHE)=2265.101 E(IMPR)=291.420 E(VDW )=490.715 E(ELEC)=-17317.854 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=45.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4690.060 E(kin)=5908.567 temperature=400.772 | | Etotal =-10598.627 grad(E)=30.849 E(BOND)=1928.281 E(ANGL)=1634.597 | | E(DIHE)=2269.370 E(IMPR)=278.784 E(VDW )=540.141 E(ELEC)=-17307.119 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=45.882 | | 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)=30.593 E(kin)=36.587 temperature=2.482 | | Etotal =47.685 grad(E)=0.247 E(BOND)=31.924 E(ANGL)=30.984 | | E(DIHE)=8.181 E(IMPR)=7.695 E(VDW )=25.139 E(ELEC)=28.193 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=5.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4575.904 E(kin)=5913.122 temperature=401.081 | | Etotal =-10489.027 grad(E)=31.042 E(BOND)=1943.074 E(ANGL)=1639.947 | | E(DIHE)=2279.514 E(IMPR)=280.921 E(VDW )=577.657 E(ELEC)=-17266.372 | | E(HARM)=0.000 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=43.694 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.779 E(kin)=42.511 temperature=2.883 | | Etotal =103.158 grad(E)=0.278 E(BOND)=37.134 E(ANGL)=35.112 | | E(DIHE)=12.046 E(IMPR)=18.608 E(VDW )=40.635 E(ELEC)=66.061 | | E(HARM)=0.000 E(CDIH)=4.431 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.02087 0.03271 0.02386 ang. mom. [amu A/ps] : 85493.46762 200092.87267 296840.94306 kin. ener. [Kcal/mol] : 0.61314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-4927.165 E(kin)=5611.090 temperature=380.594 | | Etotal =-10538.255 grad(E)=30.462 E(BOND)=1873.888 E(ANGL)=1682.752 | | E(DIHE)=2265.101 E(IMPR)=407.988 E(VDW )=490.715 E(ELEC)=-17317.854 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=45.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5329.183 E(kin)=5541.229 temperature=375.856 | | Etotal =-10870.412 grad(E)=30.090 E(BOND)=1797.457 E(ANGL)=1579.468 | | E(DIHE)=2268.365 E(IMPR)=267.055 E(VDW )=528.255 E(ELEC)=-17375.241 | | E(HARM)=0.000 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=51.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5191.839 E(kin)=5576.643 temperature=378.258 | | Etotal =-10768.482 grad(E)=30.090 E(BOND)=1847.875 E(ANGL)=1578.705 | | E(DIHE)=2266.228 E(IMPR)=307.994 E(VDW )=480.386 E(ELEC)=-17310.783 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=50.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.618 E(kin)=41.406 temperature=2.809 | | Etotal =96.410 grad(E)=0.177 E(BOND)=28.375 E(ANGL)=31.289 | | E(DIHE)=9.814 E(IMPR)=30.360 E(VDW )=22.013 E(ELEC)=48.390 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=3.656 | | 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 601074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5443.338 E(kin)=5545.843 temperature=376.169 | | Etotal =-10989.182 grad(E)=29.555 E(BOND)=1810.392 E(ANGL)=1545.288 | | E(DIHE)=2265.698 E(IMPR)=281.536 E(VDW )=682.920 E(ELEC)=-17623.495 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=37.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5416.158 E(kin)=5542.377 temperature=375.934 | | Etotal =-10958.535 grad(E)=29.812 E(BOND)=1826.716 E(ANGL)=1547.773 | | E(DIHE)=2272.266 E(IMPR)=289.968 E(VDW )=587.222 E(ELEC)=-17537.936 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=45.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.788 E(kin)=41.628 temperature=2.824 | | Etotal =57.241 grad(E)=0.234 E(BOND)=28.306 E(ANGL)=29.067 | | E(DIHE)=7.028 E(IMPR)=5.737 E(VDW )=62.310 E(ELEC)=96.285 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5303.999 E(kin)=5559.510 temperature=377.096 | | Etotal =-10863.509 grad(E)=29.951 E(BOND)=1837.295 E(ANGL)=1563.239 | | E(DIHE)=2269.247 E(IMPR)=298.981 E(VDW )=533.804 E(ELEC)=-17424.360 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=48.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.761 E(kin)=44.913 temperature=3.046 | | Etotal =123.757 grad(E)=0.250 E(BOND)=30.251 E(ANGL)=33.928 | | E(DIHE)=9.054 E(IMPR)=23.634 E(VDW )=70.972 E(ELEC)=136.769 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=4.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5533.473 E(kin)=5529.628 temperature=375.069 | | Etotal =-11063.102 grad(E)=29.699 E(BOND)=1799.927 E(ANGL)=1573.294 | | E(DIHE)=2271.032 E(IMPR)=278.189 E(VDW )=668.538 E(ELEC)=-17708.204 | | E(HARM)=0.000 E(CDIH)=11.820 E(NCS )=0.000 E(NOE )=42.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5512.154 E(kin)=5539.752 temperature=375.755 | | Etotal =-11051.906 grad(E)=29.630 E(BOND)=1831.003 E(ANGL)=1544.281 | | E(DIHE)=2268.651 E(IMPR)=282.023 E(VDW )=701.128 E(ELEC)=-17735.178 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=46.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.520 E(kin)=31.350 temperature=2.126 | | Etotal =49.918 grad(E)=0.171 E(BOND)=26.099 E(ANGL)=31.633 | | E(DIHE)=9.346 E(IMPR)=14.580 E(VDW )=27.119 E(ELEC)=53.043 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=3.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5373.384 E(kin)=5552.924 temperature=376.649 | | Etotal =-10926.308 grad(E)=29.844 E(BOND)=1835.198 E(ANGL)=1556.920 | | E(DIHE)=2269.048 E(IMPR)=293.328 E(VDW )=589.579 E(ELEC)=-17527.966 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=47.647 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.051 E(kin)=41.942 temperature=2.845 | | Etotal =137.581 grad(E)=0.272 E(BOND)=29.085 E(ANGL)=34.363 | | E(DIHE)=9.157 E(IMPR)=22.520 E(VDW )=99.120 E(ELEC)=186.753 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5493.672 E(kin)=5451.608 temperature=369.777 | | Etotal =-10945.280 grad(E)=30.027 E(BOND)=1821.413 E(ANGL)=1613.392 | | E(DIHE)=2265.608 E(IMPR)=286.338 E(VDW )=660.266 E(ELEC)=-17646.266 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=43.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5534.223 E(kin)=5522.267 temperature=374.570 | | Etotal =-11056.490 grad(E)=29.606 E(BOND)=1817.375 E(ANGL)=1541.027 | | E(DIHE)=2266.764 E(IMPR)=275.676 E(VDW )=645.479 E(ELEC)=-17652.278 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=40.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.813 E(kin)=35.412 temperature=2.402 | | Etotal =40.924 grad(E)=0.166 E(BOND)=24.962 E(ANGL)=31.259 | | E(DIHE)=5.972 E(IMPR)=15.829 E(VDW )=40.648 E(ELEC)=25.240 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5413.594 E(kin)=5545.260 temperature=376.129 | | Etotal =-10958.853 grad(E)=29.784 E(BOND)=1830.742 E(ANGL)=1552.946 | | E(DIHE)=2268.477 E(IMPR)=288.915 E(VDW )=603.554 E(ELEC)=-17559.044 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=45.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.325 E(kin)=42.533 temperature=2.885 | | Etotal =133.389 grad(E)=0.271 E(BOND)=29.151 E(ANGL)=34.311 | | E(DIHE)=8.531 E(IMPR)=22.392 E(VDW )=91.474 E(ELEC)=170.922 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.04110 -0.06866 0.02997 ang. mom. [amu A/ps] : 101054.53337 198553.79859-139704.24195 kin. ener. [Kcal/mol] : 2.15772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-5738.096 E(kin)=5074.097 temperature=344.171 | | Etotal =-10812.193 grad(E)=29.962 E(BOND)=1792.391 E(ANGL)=1660.965 | | E(DIHE)=2265.608 E(IMPR)=400.874 E(VDW )=660.266 E(ELEC)=-17646.266 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=43.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6118.798 E(kin)=5202.167 temperature=352.857 | | Etotal =-11320.966 grad(E)=29.429 E(BOND)=1783.475 E(ANGL)=1523.742 | | E(DIHE)=2249.947 E(IMPR)=267.597 E(VDW )=606.043 E(ELEC)=-17817.109 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=52.763 | | 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)=-5947.173 E(kin)=5210.268 temperature=353.407 | | Etotal =-11157.441 grad(E)=29.334 E(BOND)=1801.042 E(ANGL)=1522.456 | | E(DIHE)=2263.958 E(IMPR)=291.701 E(VDW )=641.035 E(ELEC)=-17736.514 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=49.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.783 E(kin)=42.331 temperature=2.871 | | Etotal =119.531 grad(E)=0.291 E(BOND)=33.587 E(ANGL)=39.449 | | E(DIHE)=6.409 E(IMPR)=25.505 E(VDW )=26.371 E(ELEC)=46.753 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=9.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6395.419 E(kin)=5168.165 temperature=350.551 | | Etotal =-11563.584 grad(E)=28.977 E(BOND)=1739.053 E(ANGL)=1478.854 | | E(DIHE)=2262.729 E(IMPR)=274.640 E(VDW )=685.250 E(ELEC)=-18063.339 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=48.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6297.991 E(kin)=5192.428 temperature=352.197 | | Etotal =-11490.418 grad(E)=28.880 E(BOND)=1772.430 E(ANGL)=1458.605 | | E(DIHE)=2255.406 E(IMPR)=279.924 E(VDW )=691.939 E(ELEC)=-18006.907 | | E(HARM)=0.000 E(CDIH)=10.003 E(NCS )=0.000 E(NOE )=48.182 | | 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)=90.918 E(kin)=39.314 temperature=2.667 | | Etotal =85.969 grad(E)=0.293 E(BOND)=36.762 E(ANGL)=25.863 | | E(DIHE)=7.769 E(IMPR)=8.249 E(VDW )=24.971 E(ELEC)=80.032 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=2.410 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6122.582 E(kin)=5201.348 temperature=352.802 | | Etotal =-11323.930 grad(E)=29.107 E(BOND)=1786.736 E(ANGL)=1490.531 | | E(DIHE)=2259.682 E(IMPR)=285.813 E(VDW )=666.487 E(ELEC)=-17871.711 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=48.630 | | 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 100 steps ----------------------- | E(kin)+E(total)=206.007 E(kin)=41.813 temperature=2.836 | | Etotal =196.361 grad(E)=0.370 E(BOND)=38.006 E(ANGL)=46.172 | | E(DIHE)=8.307 E(IMPR)=19.848 E(VDW )=36.156 E(ELEC)=150.245 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6384.620 E(kin)=5211.347 temperature=353.480 | | Etotal =-11595.967 grad(E)=28.381 E(BOND)=1655.824 E(ANGL)=1453.860 | | E(DIHE)=2265.521 E(IMPR)=269.651 E(VDW )=648.261 E(ELEC)=-17954.609 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=57.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.235 E(kin)=5158.687 temperature=349.908 | | Etotal =-11545.922 grad(E)=28.809 E(BOND)=1761.710 E(ANGL)=1441.395 | | E(DIHE)=2262.136 E(IMPR)=272.638 E(VDW )=726.932 E(ELEC)=-18067.494 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=47.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.525 E(kin)=30.074 temperature=2.040 | | Etotal =32.021 grad(E)=0.284 E(BOND)=34.165 E(ANGL)=29.293 | | E(DIHE)=9.546 E(IMPR)=11.228 E(VDW )=43.477 E(ELEC)=51.100 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=3.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6210.800 E(kin)=5187.127 temperature=351.837 | | Etotal =-11397.927 grad(E)=29.008 E(BOND)=1778.394 E(ANGL)=1474.152 | | E(DIHE)=2260.500 E(IMPR)=281.421 E(VDW )=686.635 E(ELEC)=-17936.972 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=48.240 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.547 E(kin)=43.260 temperature=2.934 | | Etotal =192.349 grad(E)=0.371 E(BOND)=38.616 E(ANGL)=47.368 | | E(DIHE)=8.816 E(IMPR)=18.526 E(VDW )=48.099 E(ELEC)=156.325 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6416.968 E(kin)=5222.561 temperature=354.241 | | Etotal =-11639.529 grad(E)=28.184 E(BOND)=1683.037 E(ANGL)=1442.381 | | E(DIHE)=2261.826 E(IMPR)=296.744 E(VDW )=673.165 E(ELEC)=-18053.977 | | E(HARM)=0.000 E(CDIH)=15.110 E(NCS )=0.000 E(NOE )=42.185 | | 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)=-6399.153 E(kin)=5163.987 temperature=350.268 | | Etotal =-11563.139 grad(E)=28.812 E(BOND)=1762.495 E(ANGL)=1447.263 | | E(DIHE)=2258.520 E(IMPR)=282.278 E(VDW )=679.908 E(ELEC)=-18052.578 | | E(HARM)=0.000 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=49.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.856 E(kin)=34.132 temperature=2.315 | | Etotal =42.088 grad(E)=0.302 E(BOND)=43.164 E(ANGL)=27.756 | | E(DIHE)=8.827 E(IMPR)=10.003 E(VDW )=19.557 E(ELEC)=35.291 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6257.888 E(kin)=5181.342 temperature=351.445 | | Etotal =-11439.230 grad(E)=28.959 E(BOND)=1774.419 E(ANGL)=1467.430 | | E(DIHE)=2260.005 E(IMPR)=281.635 E(VDW )=684.953 E(ELEC)=-17965.873 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=48.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.346 E(kin)=42.370 temperature=2.874 | | Etotal =182.508 grad(E)=0.365 E(BOND)=40.393 E(ANGL)=44.844 | | E(DIHE)=8.860 E(IMPR)=16.810 E(VDW )=42.886 E(ELEC)=145.415 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : -0.03231 -0.03333 0.00668 ang. mom. [amu A/ps] : 10048.83406-135795.91699 -7133.92015 kin. ener. [Kcal/mol] : 0.65002 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-6646.473 E(kin)=4853.739 temperature=329.224 | | Etotal =-11500.212 grad(E)=28.200 E(BOND)=1657.924 E(ANGL)=1488.115 | | E(DIHE)=2261.826 E(IMPR)=415.441 E(VDW )=673.165 E(ELEC)=-18053.977 | | E(HARM)=0.000 E(CDIH)=15.110 E(NCS )=0.000 E(NOE )=42.185 | | 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 610372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7184.017 E(kin)=4786.648 temperature=324.673 | | Etotal =-11970.665 grad(E)=27.496 E(BOND)=1657.208 E(ANGL)=1371.958 | | E(DIHE)=2273.811 E(IMPR)=274.787 E(VDW )=581.418 E(ELEC)=-18191.087 | | E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=51.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6966.359 E(kin)=4856.120 temperature=329.385 | | Etotal =-11822.479 grad(E)=27.991 E(BOND)=1723.764 E(ANGL)=1383.750 | | E(DIHE)=2271.877 E(IMPR)=291.579 E(VDW )=595.849 E(ELEC)=-18149.015 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=47.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.995 E(kin)=44.879 temperature=3.044 | | Etotal =152.497 grad(E)=0.345 E(BOND)=49.770 E(ANGL)=29.636 | | E(DIHE)=10.491 E(IMPR)=26.602 E(VDW )=39.901 E(ELEC)=64.679 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=2.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7273.385 E(kin)=4824.793 temperature=327.261 | | Etotal =-12098.178 grad(E)=27.515 E(BOND)=1709.998 E(ANGL)=1316.078 | | E(DIHE)=2282.852 E(IMPR)=274.162 E(VDW )=830.724 E(ELEC)=-18573.362 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=54.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7175.380 E(kin)=4804.485 temperature=325.883 | | Etotal =-11979.865 grad(E)=27.711 E(BOND)=1707.600 E(ANGL)=1361.072 | | E(DIHE)=2272.052 E(IMPR)=269.680 E(VDW )=728.880 E(ELEC)=-18378.557 | | E(HARM)=0.000 E(CDIH)=9.513 E(NCS )=0.000 E(NOE )=49.896 | | 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)=36.241 E(kin)=34.601 temperature=2.347 | | Etotal =60.547 grad(E)=0.169 E(BOND)=41.263 E(ANGL)=29.760 | | E(DIHE)=8.259 E(IMPR)=12.321 E(VDW )=80.096 E(ELEC)=117.852 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7070.870 E(kin)=4830.302 temperature=327.634 | | Etotal =-11901.172 grad(E)=27.851 E(BOND)=1715.682 E(ANGL)=1372.411 | | E(DIHE)=2271.964 E(IMPR)=280.629 E(VDW )=662.365 E(ELEC)=-18263.786 | | E(HARM)=0.000 E(CDIH)=10.689 E(NCS )=0.000 E(NOE )=48.873 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.389 E(kin)=47.668 temperature=3.233 | | Etotal =140.190 grad(E)=0.306 E(BOND)=46.424 E(ANGL)=31.789 | | E(DIHE)=9.442 E(IMPR)=23.444 E(VDW )=91.804 E(ELEC)=149.026 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=4.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7392.804 E(kin)=4809.781 temperature=326.242 | | Etotal =-12202.585 grad(E)=26.962 E(BOND)=1689.341 E(ANGL)=1358.258 | | E(DIHE)=2279.999 E(IMPR)=280.528 E(VDW )=848.636 E(ELEC)=-18717.463 | | E(HARM)=0.000 E(CDIH)=7.296 E(NCS )=0.000 E(NOE )=50.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7328.365 E(kin)=4804.123 temperature=325.859 | | Etotal =-12132.488 grad(E)=27.504 E(BOND)=1705.912 E(ANGL)=1354.676 | | E(DIHE)=2278.292 E(IMPR)=257.910 E(VDW )=859.549 E(ELEC)=-18648.274 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=52.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.123 E(kin)=27.224 temperature=1.847 | | Etotal =46.054 grad(E)=0.230 E(BOND)=39.065 E(ANGL)=23.636 | | E(DIHE)=8.193 E(IMPR)=10.452 E(VDW )=13.663 E(ELEC)=48.633 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7156.701 E(kin)=4821.576 temperature=327.042 | | Etotal =-11978.277 grad(E)=27.735 E(BOND)=1712.425 E(ANGL)=1366.499 | | E(DIHE)=2274.074 E(IMPR)=273.056 E(VDW )=728.093 E(ELEC)=-18391.949 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=50.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.968 E(kin)=43.751 temperature=2.968 | | Etotal =160.311 grad(E)=0.327 E(BOND)=44.347 E(ANGL)=30.493 | | E(DIHE)=9.524 E(IMPR)=22.749 E(VDW )=119.672 E(ELEC)=220.103 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7325.607 E(kin)=4738.597 temperature=321.414 | | Etotal =-12064.204 grad(E)=27.645 E(BOND)=1744.722 E(ANGL)=1330.482 | | E(DIHE)=2266.436 E(IMPR)=270.107 E(VDW )=782.761 E(ELEC)=-18523.986 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=53.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7358.658 E(kin)=4782.699 temperature=324.405 | | Etotal =-12141.357 grad(E)=27.465 E(BOND)=1692.237 E(ANGL)=1356.726 | | E(DIHE)=2272.799 E(IMPR)=277.377 E(VDW )=830.041 E(ELEC)=-18631.735 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=52.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.444 E(kin)=36.262 temperature=2.460 | | Etotal =40.013 grad(E)=0.270 E(BOND)=42.835 E(ANGL)=23.749 | | E(DIHE)=6.694 E(IMPR)=7.377 E(VDW )=43.371 E(ELEC)=71.042 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=4.769 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7207.191 E(kin)=4811.857 temperature=326.383 | | Etotal =-12019.047 grad(E)=27.668 E(BOND)=1707.378 E(ANGL)=1364.056 | | E(DIHE)=2273.755 E(IMPR)=274.137 E(VDW )=753.580 E(ELEC)=-18451.895 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=50.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.682 E(kin)=45.252 temperature=3.069 | | Etotal =157.040 grad(E)=0.335 E(BOND)=44.835 E(ANGL)=29.262 | | E(DIHE)=8.918 E(IMPR)=20.131 E(VDW )=114.717 E(ELEC)=219.947 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=4.814 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.01716 -0.03444 -0.00850 ang. mom. [amu A/ps] : -49804.62083 134209.50509-128288.89435 kin. ener. [Kcal/mol] : 0.45893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-7529.282 E(kin)=4416.548 temperature=299.570 | | Etotal =-11945.830 grad(E)=27.693 E(BOND)=1717.532 E(ANGL)=1371.607 | | E(DIHE)=2266.436 E(IMPR)=374.546 E(VDW )=782.761 E(ELEC)=-18523.986 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=53.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8046.404 E(kin)=4458.750 temperature=302.432 | | Etotal =-12505.153 grad(E)=26.378 E(BOND)=1619.876 E(ANGL)=1320.727 | | E(DIHE)=2282.749 E(IMPR)=252.928 E(VDW )=827.716 E(ELEC)=-18872.449 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=50.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7842.226 E(kin)=4486.130 temperature=304.289 | | Etotal =-12328.356 grad(E)=26.956 E(BOND)=1636.846 E(ANGL)=1331.301 | | E(DIHE)=2274.515 E(IMPR)=280.678 E(VDW )=790.618 E(ELEC)=-18704.399 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=54.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.815 E(kin)=35.862 temperature=2.432 | | Etotal =142.194 grad(E)=0.299 E(BOND)=34.166 E(ANGL)=22.656 | | E(DIHE)=6.213 E(IMPR)=19.803 E(VDW )=15.800 E(ELEC)=101.354 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=6.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8072.158 E(kin)=4407.166 temperature=298.933 | | Etotal =-12479.324 grad(E)=26.625 E(BOND)=1621.905 E(ANGL)=1289.440 | | E(DIHE)=2283.496 E(IMPR)=247.867 E(VDW )=881.667 E(ELEC)=-18868.067 | | E(HARM)=0.000 E(CDIH)=10.173 E(NCS )=0.000 E(NOE )=54.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8070.115 E(kin)=4425.499 temperature=300.177 | | Etotal =-12495.614 grad(E)=26.583 E(BOND)=1610.016 E(ANGL)=1305.660 | | E(DIHE)=2272.441 E(IMPR)=266.109 E(VDW )=846.179 E(ELEC)=-18857.453 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=52.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.544 E(kin)=29.321 temperature=1.989 | | Etotal =31.867 grad(E)=0.286 E(BOND)=31.531 E(ANGL)=20.615 | | E(DIHE)=5.966 E(IMPR)=11.001 E(VDW )=22.497 E(ELEC)=31.886 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7956.171 E(kin)=4455.814 temperature=302.233 | | Etotal =-12411.985 grad(E)=26.770 E(BOND)=1623.431 E(ANGL)=1318.480 | | E(DIHE)=2273.478 E(IMPR)=273.393 E(VDW )=818.398 E(ELEC)=-18780.926 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=53.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.359 E(kin)=44.631 temperature=3.027 | | Etotal =132.707 grad(E)=0.347 E(BOND)=35.507 E(ANGL)=25.170 | | E(DIHE)=6.178 E(IMPR)=17.597 E(VDW )=33.907 E(ELEC)=107.243 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=5.229 | | 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 618812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8244.100 E(kin)=4469.479 temperature=303.160 | | Etotal =-12713.579 grad(E)=26.348 E(BOND)=1609.838 E(ANGL)=1296.753 | | E(DIHE)=2272.144 E(IMPR)=251.623 E(VDW )=799.754 E(ELEC)=-19006.155 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=56.357 | | 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)=-8148.336 E(kin)=4446.307 temperature=301.588 | | Etotal =-12594.643 grad(E)=26.465 E(BOND)=1608.338 E(ANGL)=1294.323 | | E(DIHE)=2277.440 E(IMPR)=254.863 E(VDW )=873.245 E(ELEC)=-18961.799 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=49.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.164 E(kin)=26.806 temperature=1.818 | | Etotal =68.366 grad(E)=0.253 E(BOND)=40.258 E(ANGL)=26.783 | | E(DIHE)=6.107 E(IMPR)=8.650 E(VDW )=34.478 E(ELEC)=39.379 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8020.226 E(kin)=4452.645 temperature=302.018 | | Etotal =-12472.871 grad(E)=26.668 E(BOND)=1618.400 E(ANGL)=1310.428 | | E(DIHE)=2274.799 E(IMPR)=267.217 E(VDW )=836.681 E(ELEC)=-18841.217 | | E(HARM)=0.000 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=52.139 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.814 E(kin)=39.844 temperature=2.703 | | Etotal =143.920 grad(E)=0.350 E(BOND)=37.833 E(ANGL)=28.127 | | E(DIHE)=6.432 E(IMPR)=17.541 E(VDW )=42.792 E(ELEC)=124.315 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=5.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8305.507 E(kin)=4410.788 temperature=299.179 | | Etotal =-12716.295 grad(E)=26.370 E(BOND)=1620.875 E(ANGL)=1312.396 | | E(DIHE)=2264.422 E(IMPR)=258.383 E(VDW )=870.800 E(ELEC)=-19102.872 | | E(HARM)=0.000 E(CDIH)=10.880 E(NCS )=0.000 E(NOE )=48.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8269.331 E(kin)=4429.014 temperature=300.415 | | Etotal =-12698.345 grad(E)=26.274 E(BOND)=1597.439 E(ANGL)=1264.198 | | E(DIHE)=2275.591 E(IMPR)=256.497 E(VDW )=867.331 E(ELEC)=-19025.403 | | E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=53.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.672 E(kin)=26.542 temperature=1.800 | | Etotal =34.520 grad(E)=0.206 E(BOND)=36.718 E(ANGL)=23.022 | | E(DIHE)=8.126 E(IMPR)=13.828 E(VDW )=29.652 E(ELEC)=52.195 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8082.502 E(kin)=4446.737 temperature=301.617 | | Etotal =-12529.239 grad(E)=26.569 E(BOND)=1613.160 E(ANGL)=1298.870 | | E(DIHE)=2274.997 E(IMPR)=264.537 E(VDW )=844.343 E(ELEC)=-18887.263 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=52.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.206 E(kin)=38.360 temperature=2.602 | | Etotal =159.263 grad(E)=0.362 E(BOND)=38.639 E(ANGL)=33.565 | | E(DIHE)=6.903 E(IMPR)=17.324 E(VDW )=42.063 E(ELEC)=136.502 | | E(HARM)=0.000 E(CDIH)=3.227 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.07202 0.03197 -0.00227 ang. mom. [amu A/ps] : -31167.81084 157466.30734-240784.78260 kin. ener. [Kcal/mol] : 1.83662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-8571.699 E(kin)=4053.634 temperature=274.954 | | Etotal =-12625.333 grad(E)=26.513 E(BOND)=1597.791 E(ANGL)=1355.664 | | E(DIHE)=2264.422 E(IMPR)=329.160 E(VDW )=870.800 E(ELEC)=-19102.872 | | E(HARM)=0.000 E(CDIH)=10.880 E(NCS )=0.000 E(NOE )=48.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8976.888 E(kin)=4098.680 temperature=278.009 | | Etotal =-13075.567 grad(E)=25.501 E(BOND)=1589.598 E(ANGL)=1172.152 | | E(DIHE)=2275.102 E(IMPR)=243.620 E(VDW )=944.286 E(ELEC)=-19365.767 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=62.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8813.594 E(kin)=4104.654 temperature=278.414 | | Etotal =-12918.249 grad(E)=25.881 E(BOND)=1548.377 E(ANGL)=1214.021 | | E(DIHE)=2275.751 E(IMPR)=258.004 E(VDW )=888.364 E(ELEC)=-19168.568 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=55.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.744 E(kin)=40.706 temperature=2.761 | | Etotal =97.359 grad(E)=0.301 E(BOND)=46.269 E(ANGL)=33.434 | | E(DIHE)=7.427 E(IMPR)=18.017 E(VDW )=18.836 E(ELEC)=77.337 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=4.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9148.224 E(kin)=4082.610 temperature=276.919 | | Etotal =-13230.834 grad(E)=25.176 E(BOND)=1546.820 E(ANGL)=1143.495 | | E(DIHE)=2257.947 E(IMPR)=240.850 E(VDW )=1006.809 E(ELEC)=-19475.284 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=41.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9074.245 E(kin)=4074.705 temperature=276.383 | | Etotal =-13148.951 grad(E)=25.513 E(BOND)=1521.250 E(ANGL)=1179.779 | | E(DIHE)=2272.552 E(IMPR)=245.788 E(VDW )=976.387 E(ELEC)=-19406.657 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=53.873 | | 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)=44.713 E(kin)=16.989 temperature=1.152 | | Etotal =43.175 grad(E)=0.136 E(BOND)=37.173 E(ANGL)=20.829 | | E(DIHE)=5.245 E(IMPR)=8.450 E(VDW )=22.165 E(ELEC)=38.268 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=5.052 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8943.920 E(kin)=4089.680 temperature=277.399 | | Etotal =-13033.600 grad(E)=25.697 E(BOND)=1534.814 E(ANGL)=1196.900 | | E(DIHE)=2274.151 E(IMPR)=251.896 E(VDW )=932.375 E(ELEC)=-19287.612 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=54.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.295 E(kin)=34.598 temperature=2.347 | | Etotal =137.758 grad(E)=0.297 E(BOND)=44.105 E(ANGL)=32.695 | | E(DIHE)=6.625 E(IMPR)=15.340 E(VDW )=48.580 E(ELEC)=133.769 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9131.715 E(kin)=4055.367 temperature=275.071 | | Etotal =-13187.082 grad(E)=25.531 E(BOND)=1608.426 E(ANGL)=1133.000 | | E(DIHE)=2282.737 E(IMPR)=217.767 E(VDW )=1009.075 E(ELEC)=-19495.576 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=50.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9124.140 E(kin)=4051.963 temperature=274.840 | | Etotal =-13176.103 grad(E)=25.476 E(BOND)=1524.380 E(ANGL)=1172.485 | | E(DIHE)=2274.662 E(IMPR)=231.619 E(VDW )=988.258 E(ELEC)=-19425.240 | | E(HARM)=0.000 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=49.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.593 E(kin)=27.416 temperature=1.860 | | Etotal =28.465 grad(E)=0.219 E(BOND)=45.961 E(ANGL)=22.736 | | E(DIHE)=10.151 E(IMPR)=11.227 E(VDW )=20.978 E(ELEC)=45.988 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=5.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9003.993 E(kin)=4077.108 temperature=276.546 | | Etotal =-13081.101 grad(E)=25.623 E(BOND)=1531.336 E(ANGL)=1188.761 | | E(DIHE)=2274.322 E(IMPR)=245.137 E(VDW )=951.003 E(ELEC)=-19333.488 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=52.976 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.893 E(kin)=36.942 temperature=2.506 | | Etotal =132.039 grad(E)=0.293 E(BOND)=45.002 E(ANGL)=31.897 | | E(DIHE)=7.979 E(IMPR)=17.037 E(VDW )=49.133 E(ELEC)=129.783 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9223.439 E(kin)=4073.779 temperature=276.320 | | Etotal =-13297.218 grad(E)=25.225 E(BOND)=1566.740 E(ANGL)=1186.254 | | E(DIHE)=2251.856 E(IMPR)=231.580 E(VDW )=942.641 E(ELEC)=-19542.627 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=57.539 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9185.518 E(kin)=4065.784 temperature=275.778 | | Etotal =-13251.303 grad(E)=25.411 E(BOND)=1515.182 E(ANGL)=1163.739 | | E(DIHE)=2273.549 E(IMPR)=237.895 E(VDW )=947.963 E(ELEC)=-19449.642 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=51.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.305 E(kin)=16.557 temperature=1.123 | | Etotal =28.843 grad(E)=0.137 E(BOND)=49.951 E(ANGL)=18.873 | | E(DIHE)=11.740 E(IMPR)=11.296 E(VDW )=35.766 E(ELEC)=48.502 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9049.374 E(kin)=4074.277 temperature=276.354 | | Etotal =-13123.651 grad(E)=25.570 E(BOND)=1527.297 E(ANGL)=1182.506 | | E(DIHE)=2274.128 E(IMPR)=243.327 E(VDW )=950.243 E(ELEC)=-19362.527 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=52.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.632 E(kin)=33.408 temperature=2.266 | | Etotal =136.804 grad(E)=0.278 E(BOND)=46.814 E(ANGL)=31.137 | | E(DIHE)=9.073 E(IMPR)=16.107 E(VDW )=46.174 E(ELEC)=125.501 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=5.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : -0.00300 0.00389 0.00408 ang. mom. [amu A/ps] : 1401.83584 30329.73053-150253.34963 kin. ener. [Kcal/mol] : 0.01205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-9563.630 E(kin)=3651.210 temperature=247.658 | | Etotal =-13214.840 grad(E)=25.494 E(BOND)=1544.541 E(ANGL)=1226.071 | | E(DIHE)=2251.856 E(IMPR)=296.340 E(VDW )=942.641 E(ELEC)=-19542.627 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=57.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9940.515 E(kin)=3707.459 temperature=251.473 | | Etotal =-13647.974 grad(E)=24.515 E(BOND)=1506.522 E(ANGL)=1065.621 | | E(DIHE)=2272.813 E(IMPR)=247.688 E(VDW )=952.677 E(ELEC)=-19753.187 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=54.819 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9772.104 E(kin)=3732.820 temperature=253.193 | | Etotal =-13504.924 grad(E)=24.810 E(BOND)=1455.009 E(ANGL)=1114.765 | | E(DIHE)=2269.779 E(IMPR)=248.474 E(VDW )=926.196 E(ELEC)=-19579.200 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=53.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.453 E(kin)=20.020 temperature=1.358 | | Etotal =105.748 grad(E)=0.222 E(BOND)=41.287 E(ANGL)=31.345 | | E(DIHE)=5.818 E(IMPR)=11.211 E(VDW )=19.208 E(ELEC)=65.556 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=4.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9992.120 E(kin)=3708.998 temperature=251.577 | | Etotal =-13701.118 grad(E)=24.316 E(BOND)=1473.067 E(ANGL)=1068.969 | | E(DIHE)=2275.097 E(IMPR)=235.721 E(VDW )=1079.036 E(ELEC)=-19888.769 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=49.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9985.116 E(kin)=3691.987 temperature=250.424 | | Etotal =-13677.104 grad(E)=24.470 E(BOND)=1448.867 E(ANGL)=1084.019 | | E(DIHE)=2277.226 E(IMPR)=223.314 E(VDW )=1062.761 E(ELEC)=-19828.789 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=48.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.424 E(kin)=19.116 temperature=1.297 | | Etotal =21.839 grad(E)=0.161 E(BOND)=35.753 E(ANGL)=24.069 | | E(DIHE)=6.982 E(IMPR)=11.155 E(VDW )=41.555 E(ELEC)=48.957 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=4.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9878.610 E(kin)=3712.404 temperature=251.808 | | Etotal =-13591.014 grad(E)=24.640 E(BOND)=1451.938 E(ANGL)=1099.392 | | E(DIHE)=2273.502 E(IMPR)=235.894 E(VDW )=994.479 E(ELEC)=-19703.994 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=50.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.826 E(kin)=28.283 temperature=1.918 | | Etotal =115.070 grad(E)=0.258 E(BOND)=38.741 E(ANGL)=31.894 | | E(DIHE)=7.427 E(IMPR)=16.832 E(VDW )=75.567 E(ELEC)=137.553 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10074.865 E(kin)=3693.671 temperature=250.538 | | Etotal =-13768.535 grad(E)=24.248 E(BOND)=1456.059 E(ANGL)=1076.851 | | E(DIHE)=2264.379 E(IMPR)=227.356 E(VDW )=990.805 E(ELEC)=-19841.392 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=54.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10044.038 E(kin)=3695.613 temperature=250.669 | | Etotal =-13739.651 grad(E)=24.384 E(BOND)=1436.651 E(ANGL)=1073.039 | | E(DIHE)=2273.929 E(IMPR)=237.590 E(VDW )=1019.956 E(ELEC)=-19836.599 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=49.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.964 E(kin)=24.236 temperature=1.644 | | Etotal =31.505 grad(E)=0.201 E(BOND)=38.834 E(ANGL)=15.862 | | E(DIHE)=6.045 E(IMPR)=9.102 E(VDW )=42.170 E(ELEC)=47.483 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9933.753 E(kin)=3706.807 temperature=251.429 | | Etotal =-13640.560 grad(E)=24.555 E(BOND)=1446.842 E(ANGL)=1090.608 | | E(DIHE)=2273.645 E(IMPR)=236.460 E(VDW )=1002.971 E(ELEC)=-19748.196 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=50.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.738 E(kin)=28.138 temperature=1.909 | | Etotal =118.608 grad(E)=0.269 E(BOND)=39.436 E(ANGL)=30.271 | | E(DIHE)=7.000 E(IMPR)=14.735 E(VDW )=67.409 E(ELEC)=131.427 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10146.616 E(kin)=3671.715 temperature=249.049 | | Etotal =-13818.331 grad(E)=24.624 E(BOND)=1468.596 E(ANGL)=1094.083 | | E(DIHE)=2267.872 E(IMPR)=224.792 E(VDW )=1069.600 E(ELEC)=-19992.855 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=42.813 | | 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)=-10111.853 E(kin)=3694.966 temperature=250.626 | | Etotal =-13806.819 grad(E)=24.264 E(BOND)=1430.108 E(ANGL)=1075.816 | | E(DIHE)=2268.866 E(IMPR)=228.576 E(VDW )=1041.793 E(ELEC)=-19908.933 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=50.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.315 E(kin)=19.136 temperature=1.298 | | Etotal =27.920 grad(E)=0.200 E(BOND)=38.503 E(ANGL)=18.204 | | E(DIHE)=4.208 E(IMPR)=7.431 E(VDW )=28.032 E(ELEC)=60.162 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9978.278 E(kin)=3703.847 temperature=251.228 | | Etotal =-13682.124 grad(E)=24.482 E(BOND)=1442.659 E(ANGL)=1086.910 | | E(DIHE)=2272.450 E(IMPR)=234.489 E(VDW )=1012.677 E(ELEC)=-19788.380 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=50.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.958 E(kin)=26.677 temperature=1.809 | | Etotal =126.209 grad(E)=0.283 E(BOND)=39.869 E(ANGL)=28.481 | | E(DIHE)=6.742 E(IMPR)=13.723 E(VDW )=62.346 E(ELEC)=136.762 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00752 -0.01927 0.00768 ang. mom. [amu A/ps] : -9524.39124-193794.54415 -40806.52137 kin. ener. [Kcal/mol] : 0.14394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-10456.808 E(kin)=3283.932 temperature=222.746 | | Etotal =-13740.740 grad(E)=25.068 E(BOND)=1446.912 E(ANGL)=1130.384 | | E(DIHE)=2267.872 E(IMPR)=287.766 E(VDW )=1069.600 E(ELEC)=-19992.855 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=42.813 | | 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 634338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10824.319 E(kin)=3357.838 temperature=227.759 | | Etotal =-14182.157 grad(E)=23.510 E(BOND)=1364.139 E(ANGL)=1002.845 | | E(DIHE)=2268.384 E(IMPR)=224.586 E(VDW )=1110.522 E(ELEC)=-20211.272 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=54.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10683.043 E(kin)=3362.459 temperature=228.072 | | Etotal =-14045.502 grad(E)=24.003 E(BOND)=1370.816 E(ANGL)=1034.846 | | E(DIHE)=2269.390 E(IMPR)=225.841 E(VDW )=1054.120 E(ELEC)=-20059.188 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=52.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.345 E(kin)=30.197 temperature=2.048 | | Etotal =98.490 grad(E)=0.268 E(BOND)=41.742 E(ANGL)=30.213 | | E(DIHE)=5.598 E(IMPR)=12.637 E(VDW )=28.229 E(ELEC)=73.997 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=3.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10943.399 E(kin)=3325.437 temperature=225.561 | | Etotal =-14268.835 grad(E)=23.597 E(BOND)=1394.070 E(ANGL)=993.158 | | E(DIHE)=2260.704 E(IMPR)=212.609 E(VDW )=1122.462 E(ELEC)=-20313.226 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=51.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10885.411 E(kin)=3331.177 temperature=225.950 | | Etotal =-14216.588 grad(E)=23.689 E(BOND)=1357.404 E(ANGL)=998.299 | | E(DIHE)=2267.685 E(IMPR)=219.327 E(VDW )=1150.553 E(ELEC)=-20264.777 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=47.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.845 E(kin)=25.976 temperature=1.762 | | Etotal =35.271 grad(E)=0.171 E(BOND)=38.975 E(ANGL)=15.641 | | E(DIHE)=7.945 E(IMPR)=7.012 E(VDW )=37.858 E(ELEC)=58.727 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10784.227 E(kin)=3346.818 temperature=227.011 | | Etotal =-14131.045 grad(E)=23.846 E(BOND)=1364.110 E(ANGL)=1016.572 | | E(DIHE)=2268.538 E(IMPR)=222.584 E(VDW )=1102.337 E(ELEC)=-20161.982 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=50.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.904 E(kin)=32.217 temperature=2.185 | | Etotal =113.092 grad(E)=0.274 E(BOND)=40.935 E(ANGL)=30.210 | | E(DIHE)=6.925 E(IMPR)=10.726 E(VDW )=58.651 E(ELEC)=122.592 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=5.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10952.658 E(kin)=3369.844 temperature=228.573 | | Etotal =-14322.502 grad(E)=23.636 E(BOND)=1354.010 E(ANGL)=993.070 | | E(DIHE)=2275.720 E(IMPR)=224.257 E(VDW )=1055.603 E(ELEC)=-20282.904 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=51.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10943.567 E(kin)=3320.042 temperature=225.195 | | Etotal =-14263.609 grad(E)=23.602 E(BOND)=1351.888 E(ANGL)=1004.662 | | E(DIHE)=2262.343 E(IMPR)=217.222 E(VDW )=1120.562 E(ELEC)=-20278.997 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=51.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.363 E(kin)=24.045 temperature=1.631 | | Etotal =24.769 grad(E)=0.142 E(BOND)=36.854 E(ANGL)=16.415 | | E(DIHE)=7.727 E(IMPR)=6.545 E(VDW )=17.321 E(ELEC)=30.922 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10837.341 E(kin)=3337.893 temperature=226.406 | | Etotal =-14175.233 grad(E)=23.764 E(BOND)=1360.036 E(ANGL)=1012.602 | | E(DIHE)=2266.473 E(IMPR)=220.797 E(VDW )=1108.412 E(ELEC)=-20200.987 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=50.617 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.749 E(kin)=32.311 temperature=2.192 | | Etotal =112.411 grad(E)=0.265 E(BOND)=40.039 E(ANGL)=27.014 | | E(DIHE)=7.772 E(IMPR)=9.867 E(VDW )=49.670 E(ELEC)=115.675 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10980.462 E(kin)=3294.231 temperature=223.444 | | Etotal =-14274.694 grad(E)=23.605 E(BOND)=1364.200 E(ANGL)=985.511 | | E(DIHE)=2268.921 E(IMPR)=217.639 E(VDW )=1083.807 E(ELEC)=-20250.967 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=47.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10990.452 E(kin)=3318.581 temperature=225.096 | | Etotal =-14309.033 grad(E)=23.503 E(BOND)=1350.256 E(ANGL)=987.441 | | E(DIHE)=2268.619 E(IMPR)=220.380 E(VDW )=1065.825 E(ELEC)=-20256.877 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=48.350 | | 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)=11.101 E(kin)=20.740 temperature=1.407 | | Etotal =20.798 grad(E)=0.160 E(BOND)=37.416 E(ANGL)=18.896 | | E(DIHE)=4.347 E(IMPR)=7.933 E(VDW )=14.603 E(ELEC)=34.865 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10875.618 E(kin)=3333.065 temperature=226.078 | | Etotal =-14208.683 grad(E)=23.699 E(BOND)=1357.591 E(ANGL)=1006.312 | | E(DIHE)=2267.009 E(IMPR)=220.692 E(VDW )=1097.765 E(ELEC)=-20214.960 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=50.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.331 E(kin)=30.992 temperature=2.102 | | Etotal =113.763 grad(E)=0.268 E(BOND)=39.626 E(ANGL)=27.483 | | E(DIHE)=7.134 E(IMPR)=9.423 E(VDW )=47.367 E(ELEC)=104.523 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=4.247 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00581 0.00513 0.01821 ang. mom. [amu A/ps] : 39172.67065 7308.00369 127320.81656 kin. ener. [Kcal/mol] : 0.11577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-11324.821 E(kin)=2920.047 temperature=198.064 | | Etotal =-14244.868 grad(E)=23.706 E(BOND)=1345.938 E(ANGL)=1019.252 | | E(DIHE)=2268.921 E(IMPR)=231.984 E(VDW )=1083.807 E(ELEC)=-20250.967 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=47.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11705.322 E(kin)=2968.716 temperature=201.365 | | Etotal =-14674.038 grad(E)=22.483 E(BOND)=1299.546 E(ANGL)=907.867 | | E(DIHE)=2271.619 E(IMPR)=193.831 E(VDW )=1151.055 E(ELEC)=-20551.666 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=47.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11551.080 E(kin)=2995.778 temperature=203.200 | | Etotal =-14546.858 grad(E)=22.719 E(BOND)=1306.410 E(ANGL)=939.537 | | E(DIHE)=2268.934 E(IMPR)=210.486 E(VDW )=1099.652 E(ELEC)=-20423.655 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=45.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.665 E(kin)=26.190 temperature=1.776 | | Etotal =105.969 grad(E)=0.295 E(BOND)=22.006 E(ANGL)=29.433 | | E(DIHE)=4.927 E(IMPR)=7.782 E(VDW )=32.831 E(ELEC)=101.551 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=1.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11844.133 E(kin)=2977.829 temperature=201.983 | | Etotal =-14821.962 grad(E)=22.041 E(BOND)=1295.515 E(ANGL)=878.866 | | E(DIHE)=2276.431 E(IMPR)=203.028 E(VDW )=1178.767 E(ELEC)=-20703.158 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=41.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11782.179 E(kin)=2965.198 temperature=201.126 | | Etotal =-14747.377 grad(E)=22.315 E(BOND)=1285.315 E(ANGL)=910.187 | | E(DIHE)=2263.794 E(IMPR)=203.771 E(VDW )=1191.678 E(ELEC)=-20659.178 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=48.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.549 E(kin)=16.262 temperature=1.103 | | Etotal =42.902 grad(E)=0.231 E(BOND)=25.427 E(ANGL)=15.542 | | E(DIHE)=4.570 E(IMPR)=7.764 E(VDW )=26.345 E(ELEC)=56.357 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11666.630 E(kin)=2980.488 temperature=202.163 | | Etotal =-14647.118 grad(E)=22.517 E(BOND)=1295.863 E(ANGL)=924.862 | | E(DIHE)=2266.364 E(IMPR)=207.128 E(VDW )=1145.665 E(ELEC)=-20541.416 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=47.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.201 E(kin)=26.627 temperature=1.806 | | Etotal =128.791 grad(E)=0.333 E(BOND)=26.013 E(ANGL)=27.736 | | E(DIHE)=5.402 E(IMPR)=8.467 E(VDW )=54.801 E(ELEC)=143.569 | | E(HARM)=0.000 E(CDIH)=1.789 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 643636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11895.320 E(kin)=2995.680 temperature=203.194 | | Etotal =-14890.999 grad(E)=21.826 E(BOND)=1283.875 E(ANGL)=850.557 | | E(DIHE)=2258.427 E(IMPR)=207.666 E(VDW )=1182.391 E(ELEC)=-20724.940 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=45.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11869.241 E(kin)=2955.356 temperature=200.459 | | Etotal =-14824.597 grad(E)=22.143 E(BOND)=1273.950 E(ANGL)=897.990 | | E(DIHE)=2269.180 E(IMPR)=205.600 E(VDW )=1231.207 E(ELEC)=-20754.012 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=44.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.943 E(kin)=17.655 temperature=1.198 | | Etotal =23.040 grad(E)=0.168 E(BOND)=21.112 E(ANGL)=19.418 | | E(DIHE)=5.639 E(IMPR)=8.323 E(VDW )=36.169 E(ELEC)=42.317 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=2.475 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11734.167 E(kin)=2972.111 temperature=201.595 | | Etotal =-14706.277 grad(E)=22.392 E(BOND)=1288.558 E(ANGL)=915.905 | | E(DIHE)=2267.303 E(IMPR)=206.619 E(VDW )=1174.179 E(ELEC)=-20612.282 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=46.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.092 E(kin)=26.775 temperature=1.816 | | Etotal =135.036 grad(E)=0.338 E(BOND)=26.578 E(ANGL)=28.267 | | E(DIHE)=5.641 E(IMPR)=8.450 E(VDW )=63.752 E(ELEC)=156.148 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=2.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11876.213 E(kin)=2933.822 temperature=198.998 | | Etotal =-14810.035 grad(E)=22.155 E(BOND)=1279.540 E(ANGL)=906.210 | | E(DIHE)=2276.149 E(IMPR)=205.901 E(VDW )=1252.589 E(ELEC)=-20779.949 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=42.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11915.446 E(kin)=2945.106 temperature=199.763 | | Etotal =-14860.552 grad(E)=22.038 E(BOND)=1262.479 E(ANGL)=891.518 | | E(DIHE)=2266.875 E(IMPR)=203.094 E(VDW )=1199.258 E(ELEC)=-20735.110 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=45.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.947 E(kin)=15.358 temperature=1.042 | | Etotal =25.786 grad(E)=0.131 E(BOND)=18.903 E(ANGL)=17.030 | | E(DIHE)=4.372 E(IMPR)=5.461 E(VDW )=22.668 E(ELEC)=21.287 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11779.487 E(kin)=2965.359 temperature=201.137 | | Etotal =-14744.846 grad(E)=22.304 E(BOND)=1282.039 E(ANGL)=909.808 | | E(DIHE)=2267.196 E(IMPR)=205.738 E(VDW )=1180.449 E(ELEC)=-20642.989 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=46.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.309 E(kin)=27.081 temperature=1.837 | | Etotal =135.295 grad(E)=0.337 E(BOND)=27.325 E(ANGL)=27.987 | | E(DIHE)=5.355 E(IMPR)=7.958 E(VDW )=57.399 E(ELEC)=145.700 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.543 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00570 0.01097 -0.01625 ang. mom. [amu A/ps] : -37551.06964 266052.90538 2897.11213 kin. ener. [Kcal/mol] : 0.12319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-12234.032 E(kin)=2554.244 temperature=173.252 | | Etotal =-14788.276 grad(E)=22.221 E(BOND)=1262.686 E(ANGL)=937.860 | | E(DIHE)=2276.149 E(IMPR)=212.863 E(VDW )=1252.589 E(ELEC)=-20779.949 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=42.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12648.811 E(kin)=2591.232 temperature=175.760 | | Etotal =-15240.043 grad(E)=20.875 E(BOND)=1224.448 E(ANGL)=808.201 | | E(DIHE)=2273.102 E(IMPR)=184.160 E(VDW )=1202.051 E(ELEC)=-20979.863 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=42.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12479.003 E(kin)=2630.968 temperature=178.456 | | Etotal =-15109.970 grad(E)=21.216 E(BOND)=1201.493 E(ANGL)=832.839 | | E(DIHE)=2274.633 E(IMPR)=187.557 E(VDW )=1187.412 E(ELEC)=-20845.112 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=44.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.518 E(kin)=28.658 temperature=1.944 | | Etotal =111.883 grad(E)=0.347 E(BOND)=23.218 E(ANGL)=27.864 | | E(DIHE)=5.386 E(IMPR)=7.992 E(VDW )=24.979 E(ELEC)=61.730 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=1.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12694.249 E(kin)=2565.263 temperature=173.999 | | Etotal =-15259.512 grad(E)=20.690 E(BOND)=1213.546 E(ANGL)=814.489 | | E(DIHE)=2264.236 E(IMPR)=196.453 E(VDW )=1294.683 E(ELEC)=-21096.066 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=43.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12701.041 E(kin)=2584.772 temperature=175.322 | | Etotal =-15285.813 grad(E)=20.771 E(BOND)=1185.329 E(ANGL)=810.412 | | E(DIHE)=2269.832 E(IMPR)=189.385 E(VDW )=1259.676 E(ELEC)=-21051.393 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=44.544 | | 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)=21.524 E(kin)=23.163 temperature=1.571 | | Etotal =25.326 grad(E)=0.236 E(BOND)=27.067 E(ANGL)=15.239 | | E(DIHE)=2.884 E(IMPR)=7.000 E(VDW )=23.656 E(ELEC)=45.855 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12590.022 E(kin)=2607.870 temperature=176.889 | | Etotal =-15197.892 grad(E)=20.994 E(BOND)=1193.411 E(ANGL)=821.625 | | E(DIHE)=2272.232 E(IMPR)=188.471 E(VDW )=1223.544 E(ELEC)=-20948.253 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=44.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.831 E(kin)=34.820 temperature=2.362 | | Etotal =119.624 grad(E)=0.370 E(BOND)=26.479 E(ANGL)=25.101 | | E(DIHE)=4.942 E(IMPR)=7.568 E(VDW )=43.558 E(ELEC)=116.596 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=1.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12727.117 E(kin)=2601.941 temperature=176.487 | | Etotal =-15329.058 grad(E)=20.414 E(BOND)=1193.483 E(ANGL)=805.333 | | E(DIHE)=2272.818 E(IMPR)=189.151 E(VDW )=1368.029 E(ELEC)=-21210.999 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=45.406 | | 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)=-12715.697 E(kin)=2584.506 temperature=175.304 | | Etotal =-15300.203 grad(E)=20.743 E(BOND)=1190.704 E(ANGL)=822.269 | | E(DIHE)=2264.029 E(IMPR)=188.620 E(VDW )=1306.620 E(ELEC)=-21129.195 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=48.182 | | 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)=21.172 E(kin)=19.283 temperature=1.308 | | Etotal =26.171 grad(E)=0.158 E(BOND)=31.495 E(ANGL)=16.784 | | E(DIHE)=6.097 E(IMPR)=6.728 E(VDW )=34.692 E(ELEC)=58.568 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.924 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12631.914 E(kin)=2600.082 temperature=176.361 | | Etotal =-15231.995 grad(E)=20.910 E(BOND)=1192.508 E(ANGL)=821.840 | | E(DIHE)=2269.498 E(IMPR)=188.521 E(VDW )=1251.236 E(ELEC)=-21008.567 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=45.721 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.101 E(kin)=32.458 temperature=2.202 | | Etotal =109.974 grad(E)=0.337 E(BOND)=28.279 E(ANGL)=22.672 | | E(DIHE)=6.605 E(IMPR)=7.299 E(VDW )=56.566 E(ELEC)=132.220 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=2.796 | | 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 648268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12773.271 E(kin)=2582.486 temperature=175.167 | | Etotal =-15355.757 grad(E)=20.499 E(BOND)=1178.761 E(ANGL)=797.874 | | E(DIHE)=2266.851 E(IMPR)=200.730 E(VDW )=1344.770 E(ELEC)=-21193.844 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=40.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12758.108 E(kin)=2585.873 temperature=175.397 | | Etotal =-15343.981 grad(E)=20.654 E(BOND)=1185.501 E(ANGL)=813.098 | | E(DIHE)=2271.540 E(IMPR)=186.335 E(VDW )=1340.298 E(ELEC)=-21190.831 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=43.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.798 E(kin)=14.882 temperature=1.009 | | Etotal =18.225 grad(E)=0.159 E(BOND)=22.312 E(ANGL)=15.045 | | E(DIHE)=3.416 E(IMPR)=7.723 E(VDW )=16.064 E(ELEC)=29.024 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12663.462 E(kin)=2596.530 temperature=176.120 | | Etotal =-15259.992 grad(E)=20.846 E(BOND)=1190.756 E(ANGL)=819.654 | | E(DIHE)=2270.008 E(IMPR)=187.974 E(VDW )=1273.502 E(ELEC)=-21054.133 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=45.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.029 E(kin)=29.721 temperature=2.016 | | Etotal =107.262 grad(E)=0.322 E(BOND)=27.082 E(ANGL)=21.365 | | E(DIHE)=6.035 E(IMPR)=7.467 E(VDW )=62.862 E(ELEC)=139.825 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=2.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.01617 0.01856 0.00078 ang. mom. [amu A/ps] : -62878.18452 -45144.91882 31959.60108 kin. ener. [Kcal/mol] : 0.17929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-13060.503 E(kin)=2266.616 temperature=153.742 | | Etotal =-15327.119 grad(E)=20.651 E(BOND)=1169.221 E(ANGL)=827.905 | | E(DIHE)=2266.851 E(IMPR)=208.876 E(VDW )=1344.770 E(ELEC)=-21193.844 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=40.801 | | 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 649126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13498.825 E(kin)=2200.792 temperature=149.277 | | Etotal =-15699.617 grad(E)=19.620 E(BOND)=1119.576 E(ANGL)=740.658 | | E(DIHE)=2269.115 E(IMPR)=176.044 E(VDW )=1303.515 E(ELEC)=-21356.656 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=40.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13327.977 E(kin)=2263.742 temperature=153.547 | | Etotal =-15591.719 grad(E)=19.644 E(BOND)=1129.804 E(ANGL)=755.260 | | E(DIHE)=2272.104 E(IMPR)=181.761 E(VDW )=1291.482 E(ELEC)=-21273.996 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=45.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.538 E(kin)=25.064 temperature=1.700 | | Etotal =111.680 grad(E)=0.317 E(BOND)=18.840 E(ANGL)=25.479 | | E(DIHE)=5.356 E(IMPR)=8.821 E(VDW )=23.591 E(ELEC)=63.382 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13550.278 E(kin)=2250.082 temperature=152.621 | | Etotal =-15800.359 grad(E)=19.151 E(BOND)=1103.662 E(ANGL)=715.822 | | E(DIHE)=2256.062 E(IMPR)=175.719 E(VDW )=1361.702 E(ELEC)=-21459.571 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=38.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13531.815 E(kin)=2218.592 temperature=150.485 | | Etotal =-15750.407 grad(E)=19.226 E(BOND)=1106.669 E(ANGL)=728.579 | | E(DIHE)=2267.162 E(IMPR)=167.914 E(VDW )=1324.723 E(ELEC)=-21399.269 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=46.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.926 E(kin)=14.936 temperature=1.013 | | Etotal =23.567 grad(E)=0.161 E(BOND)=14.578 E(ANGL)=11.062 | | E(DIHE)=5.307 E(IMPR)=6.785 E(VDW )=23.785 E(ELEC)=36.704 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13429.896 E(kin)=2241.167 temperature=152.016 | | Etotal =-15671.063 grad(E)=19.435 E(BOND)=1118.236 E(ANGL)=741.919 | | E(DIHE)=2269.633 E(IMPR)=174.838 E(VDW )=1308.103 E(ELEC)=-21336.633 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=45.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.225 E(kin)=30.583 temperature=2.074 | | Etotal =113.179 grad(E)=0.327 E(BOND)=20.434 E(ANGL)=23.743 | | E(DIHE)=5.876 E(IMPR)=10.481 E(VDW )=28.938 E(ELEC)=81.275 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=3.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13627.318 E(kin)=2225.261 temperature=150.937 | | Etotal =-15852.579 grad(E)=19.077 E(BOND)=1110.812 E(ANGL)=714.259 | | E(DIHE)=2264.199 E(IMPR)=173.857 E(VDW )=1380.075 E(ELEC)=-21540.163 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=40.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13592.920 E(kin)=2220.580 temperature=150.620 | | Etotal =-15813.500 grad(E)=19.104 E(BOND)=1104.354 E(ANGL)=718.292 | | E(DIHE)=2268.400 E(IMPR)=169.527 E(VDW )=1375.780 E(ELEC)=-21502.792 | | E(HARM)=0.000 E(CDIH)=5.914 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)=15.268 E(kin)=16.451 temperature=1.116 | | Etotal =22.579 grad(E)=0.202 E(BOND)=15.718 E(ANGL)=12.510 | | E(DIHE)=3.520 E(IMPR)=5.762 E(VDW )=13.757 E(ELEC)=23.802 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=4.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13484.237 E(kin)=2234.305 temperature=151.551 | | Etotal =-15718.542 grad(E)=19.325 E(BOND)=1113.609 E(ANGL)=734.043 | | E(DIHE)=2269.222 E(IMPR)=173.067 E(VDW )=1330.662 E(ELEC)=-21392.019 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=46.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.825 E(kin)=28.424 temperature=1.928 | | Etotal =114.970 grad(E)=0.331 E(BOND)=20.088 E(ANGL)=23.496 | | E(DIHE)=5.243 E(IMPR)=9.517 E(VDW )=40.487 E(ELEC)=103.575 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=3.457 | | 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 652185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13629.690 E(kin)=2229.019 temperature=151.192 | | Etotal =-15858.708 grad(E)=19.021 E(BOND)=1099.579 E(ANGL)=709.479 | | E(DIHE)=2278.353 E(IMPR)=177.836 E(VDW )=1355.530 E(ELEC)=-21532.946 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=46.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13630.694 E(kin)=2211.555 temperature=150.007 | | Etotal =-15842.249 grad(E)=19.046 E(BOND)=1096.411 E(ANGL)=708.009 | | E(DIHE)=2270.202 E(IMPR)=173.436 E(VDW )=1370.078 E(ELEC)=-21511.464 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=44.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.695 E(kin)=14.228 temperature=0.965 | | Etotal =15.396 grad(E)=0.217 E(BOND)=14.265 E(ANGL)=12.216 | | E(DIHE)=4.521 E(IMPR)=5.591 E(VDW )=16.645 E(ELEC)=21.884 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13520.851 E(kin)=2228.617 temperature=151.165 | | Etotal =-15749.469 grad(E)=19.255 E(BOND)=1109.309 E(ANGL)=727.535 | | E(DIHE)=2269.467 E(IMPR)=173.159 E(VDW )=1340.516 E(ELEC)=-21421.880 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=45.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.427 E(kin)=27.451 temperature=1.862 | | Etotal =113.323 grad(E)=0.329 E(BOND)=20.223 E(ANGL)=24.051 | | E(DIHE)=5.090 E(IMPR)=8.705 E(VDW )=39.874 E(ELEC)=104.119 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=3.360 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00969 -0.00280 -0.01249 ang. mom. [amu A/ps] : -24780.64511 209150.23325-114337.32955 kin. ener. [Kcal/mol] : 0.07615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-13974.062 E(kin)=1853.259 temperature=125.705 | | Etotal =-15827.321 grad(E)=19.195 E(BOND)=1099.579 E(ANGL)=736.489 | | E(DIHE)=2278.353 E(IMPR)=182.214 E(VDW )=1355.530 E(ELEC)=-21532.946 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=46.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14346.101 E(kin)=1887.388 temperature=128.020 | | Etotal =-16233.489 grad(E)=17.753 E(BOND)=1024.775 E(ANGL)=639.615 | | E(DIHE)=2263.635 E(IMPR)=168.208 E(VDW )=1385.748 E(ELEC)=-21761.205 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=41.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14198.670 E(kin)=1888.706 temperature=128.109 | | Etotal =-16087.377 grad(E)=18.212 E(BOND)=1042.792 E(ANGL)=662.968 | | E(DIHE)=2267.880 E(IMPR)=168.649 E(VDW )=1363.500 E(ELEC)=-21642.650 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=44.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.262 E(kin)=22.556 temperature=1.530 | | Etotal =96.153 grad(E)=0.312 E(BOND)=14.641 E(ANGL)=16.568 | | E(DIHE)=3.663 E(IMPR)=8.982 E(VDW )=10.645 E(ELEC)=75.503 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14417.957 E(kin)=1844.482 temperature=125.109 | | Etotal =-16262.439 grad(E)=17.758 E(BOND)=1032.793 E(ANGL)=635.790 | | E(DIHE)=2257.231 E(IMPR)=165.329 E(VDW )=1487.909 E(ELEC)=-21894.643 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=47.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14409.587 E(kin)=1850.858 temperature=125.542 | | Etotal =-16260.445 grad(E)=17.713 E(BOND)=1020.903 E(ANGL)=640.132 | | E(DIHE)=2262.596 E(IMPR)=159.219 E(VDW )=1444.321 E(ELEC)=-21837.120 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=44.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.358 E(kin)=18.451 temperature=1.252 | | Etotal =17.100 grad(E)=0.142 E(BOND)=18.290 E(ANGL)=12.356 | | E(DIHE)=3.814 E(IMPR)=6.318 E(VDW )=36.928 E(ELEC)=48.824 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=3.102 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14304.129 E(kin)=1869.782 temperature=126.825 | | Etotal =-16173.911 grad(E)=17.962 E(BOND)=1031.848 E(ANGL)=651.550 | | E(DIHE)=2265.238 E(IMPR)=163.934 E(VDW )=1403.911 E(ELEC)=-21739.885 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=44.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.357 E(kin)=27.977 temperature=1.898 | | Etotal =110.711 grad(E)=0.348 E(BOND)=19.855 E(ANGL)=18.546 | | E(DIHE)=4.578 E(IMPR)=9.085 E(VDW )=48.698 E(ELEC)=116.176 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=3.026 | | 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 655579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14436.268 E(kin)=1842.348 temperature=124.965 | | Etotal =-16278.616 grad(E)=17.559 E(BOND)=1036.813 E(ANGL)=612.116 | | E(DIHE)=2269.074 E(IMPR)=167.970 E(VDW )=1450.292 E(ELEC)=-21869.901 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=48.796 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14442.775 E(kin)=1844.926 temperature=125.139 | | Etotal =-16287.701 grad(E)=17.622 E(BOND)=1026.573 E(ANGL)=635.196 | | E(DIHE)=2260.069 E(IMPR)=165.589 E(VDW )=1481.010 E(ELEC)=-21909.033 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=46.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.193 E(kin)=13.633 temperature=0.925 | | Etotal =15.363 grad(E)=0.120 E(BOND)=17.262 E(ANGL)=12.132 | | E(DIHE)=5.864 E(IMPR)=6.216 E(VDW )=12.587 E(ELEC)=24.574 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.228 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14350.344 E(kin)=1861.497 temperature=126.263 | | Etotal =-16211.841 grad(E)=17.849 E(BOND)=1030.089 E(ANGL)=646.099 | | E(DIHE)=2263.515 E(IMPR)=164.486 E(VDW )=1429.610 E(ELEC)=-21796.268 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=45.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.492 E(kin)=26.853 temperature=1.821 | | Etotal =105.486 grad(E)=0.333 E(BOND)=19.192 E(ANGL)=18.379 | | E(DIHE)=5.601 E(IMPR)=8.277 E(VDW )=54.358 E(ELEC)=124.729 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14433.874 E(kin)=1840.425 temperature=124.834 | | Etotal =-16274.299 grad(E)=17.636 E(BOND)=1029.443 E(ANGL)=621.862 | | E(DIHE)=2269.247 E(IMPR)=172.602 E(VDW )=1459.936 E(ELEC)=-21875.860 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=43.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14437.947 E(kin)=1842.675 temperature=124.987 | | Etotal =-16280.622 grad(E)=17.629 E(BOND)=1025.233 E(ANGL)=633.352 | | E(DIHE)=2270.387 E(IMPR)=165.050 E(VDW )=1451.969 E(ELEC)=-21877.510 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=45.901 | | 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)=3.886 E(kin)=10.799 temperature=0.732 | | Etotal =10.964 grad(E)=0.142 E(BOND)=18.951 E(ANGL)=12.299 | | E(DIHE)=2.063 E(IMPR)=5.465 E(VDW )=10.434 E(ELEC)=20.971 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14372.245 E(kin)=1856.791 temperature=125.944 | | Etotal =-16229.036 grad(E)=17.794 E(BOND)=1028.875 E(ANGL)=642.912 | | E(DIHE)=2265.233 E(IMPR)=164.627 E(VDW )=1435.200 E(ELEC)=-21816.578 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=45.303 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.943 E(kin)=25.227 temperature=1.711 | | Etotal =96.243 grad(E)=0.312 E(BOND)=19.247 E(ANGL)=17.934 | | E(DIHE)=5.784 E(IMPR)=7.675 E(VDW )=48.343 E(ELEC)=114.085 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=3.133 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : -0.00682 -0.00195 -0.01139 ang. mom. [amu A/ps] : 19553.57973 8491.29493 -35176.83422 kin. ener. [Kcal/mol] : 0.05319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-14782.699 E(kin)=1468.844 temperature=99.630 | | Etotal =-16251.543 grad(E)=17.761 E(BOND)=1029.443 E(ANGL)=644.618 | | E(DIHE)=2269.247 E(IMPR)=172.602 E(VDW )=1459.936 E(ELEC)=-21875.860 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=43.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15183.666 E(kin)=1506.106 temperature=102.158 | | Etotal =-16689.772 grad(E)=15.704 E(BOND)=945.781 E(ANGL)=537.449 | | E(DIHE)=2266.774 E(IMPR)=153.366 E(VDW )=1464.614 E(ELEC)=-22109.720 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=45.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15027.640 E(kin)=1523.341 temperature=103.327 | | Etotal =-16550.982 grad(E)=16.364 E(BOND)=964.917 E(ANGL)=572.303 | | E(DIHE)=2266.371 E(IMPR)=157.063 E(VDW )=1463.800 E(ELEC)=-22028.404 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=47.901 | | 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)=123.524 E(kin)=23.893 temperature=1.621 | | Etotal =105.346 grad(E)=0.375 E(BOND)=17.653 E(ANGL)=25.288 | | E(DIHE)=2.150 E(IMPR)=5.525 E(VDW )=12.642 E(ELEC)=80.787 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15255.131 E(kin)=1484.892 temperature=100.719 | | Etotal =-16740.023 grad(E)=15.699 E(BOND)=947.050 E(ANGL)=536.414 | | E(DIHE)=2267.573 E(IMPR)=150.705 E(VDW )=1604.526 E(ELEC)=-22293.723 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=42.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15225.364 E(kin)=1482.628 temperature=100.565 | | Etotal =-16707.992 grad(E)=15.838 E(BOND)=949.205 E(ANGL)=550.193 | | E(DIHE)=2266.483 E(IMPR)=151.730 E(VDW )=1535.178 E(ELEC)=-22210.099 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=42.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.722 E(kin)=9.456 temperature=0.641 | | Etotal =17.958 grad(E)=0.145 E(BOND)=10.976 E(ANGL)=10.570 | | E(DIHE)=2.341 E(IMPR)=4.798 E(VDW )=55.787 E(ELEC)=72.361 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15126.502 E(kin)=1502.985 temperature=101.946 | | Etotal =-16629.487 grad(E)=16.101 E(BOND)=957.061 E(ANGL)=561.248 | | E(DIHE)=2266.427 E(IMPR)=154.396 E(VDW )=1499.489 E(ELEC)=-22119.252 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=45.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.513 E(kin)=27.286 temperature=1.851 | | Etotal =108.965 grad(E)=0.387 E(BOND)=16.666 E(ANGL)=22.312 | | E(DIHE)=2.248 E(IMPR)=5.821 E(VDW )=53.942 E(ELEC)=118.889 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=3.432 | | 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 660336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15273.052 E(kin)=1470.473 temperature=99.741 | | Etotal =-16743.525 grad(E)=15.750 E(BOND)=948.508 E(ANGL)=542.563 | | E(DIHE)=2263.832 E(IMPR)=147.482 E(VDW )=1566.429 E(ELEC)=-22260.029 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=44.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15269.020 E(kin)=1476.404 temperature=100.143 | | Etotal =-16745.424 grad(E)=15.701 E(BOND)=940.879 E(ANGL)=542.934 | | E(DIHE)=2262.365 E(IMPR)=143.813 E(VDW )=1587.664 E(ELEC)=-22270.996 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=43.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.629 E(kin)=10.528 temperature=0.714 | | Etotal =10.924 grad(E)=0.141 E(BOND)=11.957 E(ANGL)=9.206 | | E(DIHE)=2.541 E(IMPR)=4.190 E(VDW )=10.951 E(ELEC)=15.653 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=3.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15174.008 E(kin)=1494.125 temperature=101.345 | | Etotal =-16668.133 grad(E)=15.967 E(BOND)=951.667 E(ANGL)=555.143 | | E(DIHE)=2265.073 E(IMPR)=150.869 E(VDW )=1528.881 E(ELEC)=-22169.833 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=44.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.416 E(kin)=26.274 temperature=1.782 | | Etotal =104.605 grad(E)=0.377 E(BOND)=17.059 E(ANGL)=20.849 | | E(DIHE)=3.031 E(IMPR)=7.303 E(VDW )=60.889 E(ELEC)=120.920 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=3.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15260.776 E(kin)=1479.892 temperature=100.379 | | Etotal =-16740.668 grad(E)=15.684 E(BOND)=938.855 E(ANGL)=550.781 | | E(DIHE)=2264.527 E(IMPR)=149.311 E(VDW )=1479.117 E(ELEC)=-22177.778 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=48.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15269.852 E(kin)=1472.882 temperature=99.904 | | Etotal =-16742.734 grad(E)=15.688 E(BOND)=938.311 E(ANGL)=547.565 | | E(DIHE)=2263.473 E(IMPR)=144.773 E(VDW )=1521.186 E(ELEC)=-22207.494 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=44.910 | | 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)=3.223 E(kin)=9.836 temperature=0.667 | | Etotal =9.916 grad(E)=0.106 E(BOND)=14.283 E(ANGL)=6.589 | | E(DIHE)=1.950 E(IMPR)=6.728 E(VDW )=26.773 E(ELEC)=26.191 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15197.969 E(kin)=1488.814 temperature=100.985 | | Etotal =-16686.783 grad(E)=15.898 E(BOND)=948.328 E(ANGL)=553.249 | | E(DIHE)=2264.673 E(IMPR)=149.345 E(VDW )=1526.957 E(ELEC)=-22179.248 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=44.791 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.903 E(kin)=25.031 temperature=1.698 | | Etotal =96.306 grad(E)=0.352 E(BOND)=17.399 E(ANGL)=18.645 | | E(DIHE)=2.885 E(IMPR)=7.634 E(VDW )=54.506 E(ELEC)=106.788 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=3.829 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00131 -0.00706 0.00688 ang. mom. [amu A/ps] : 2851.47382-150175.21327 59458.58353 kin. ener. [Kcal/mol] : 0.02921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-15625.635 E(kin)=1115.033 temperature=75.632 | | Etotal =-16740.668 grad(E)=15.684 E(BOND)=938.855 E(ANGL)=550.781 | | E(DIHE)=2264.527 E(IMPR)=149.311 E(VDW )=1479.117 E(ELEC)=-22177.778 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=48.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16028.598 E(kin)=1124.090 temperature=76.246 | | Etotal =-17152.688 grad(E)=13.614 E(BOND)=855.778 E(ANGL)=475.752 | | E(DIHE)=2253.034 E(IMPR)=130.969 E(VDW )=1582.779 E(ELEC)=-22500.515 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=45.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15877.416 E(kin)=1154.631 temperature=78.317 | | Etotal =-17032.047 grad(E)=14.140 E(BOND)=868.457 E(ANGL)=493.581 | | E(DIHE)=2255.405 E(IMPR)=133.117 E(VDW )=1509.693 E(ELEC)=-22343.146 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=46.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.038 E(kin)=25.810 temperature=1.751 | | Etotal =106.119 grad(E)=0.415 E(BOND)=19.596 E(ANGL)=16.735 | | E(DIHE)=3.353 E(IMPR)=6.722 E(VDW )=33.301 E(ELEC)=104.975 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=2.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16103.182 E(kin)=1115.236 temperature=75.645 | | Etotal =-17218.418 grad(E)=13.294 E(BOND)=862.713 E(ANGL)=463.045 | | E(DIHE)=2257.435 E(IMPR)=126.496 E(VDW )=1669.343 E(ELEC)=-22641.681 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=38.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16062.626 E(kin)=1114.511 temperature=75.596 | | Etotal =-17177.137 grad(E)=13.600 E(BOND)=854.070 E(ANGL)=469.519 | | E(DIHE)=2255.901 E(IMPR)=130.636 E(VDW )=1635.540 E(ELEC)=-22567.877 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=41.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.313 E(kin)=8.513 temperature=0.577 | | Etotal =24.346 grad(E)=0.176 E(BOND)=15.753 E(ANGL)=8.945 | | E(DIHE)=3.428 E(IMPR)=5.350 E(VDW )=26.586 E(ELEC)=53.152 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.564 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15970.021 E(kin)=1134.571 temperature=76.957 | | Etotal =-17104.592 grad(E)=13.870 E(BOND)=861.264 E(ANGL)=481.550 | | E(DIHE)=2255.653 E(IMPR)=131.876 E(VDW )=1572.617 E(ELEC)=-22455.511 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=43.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.404 E(kin)=27.780 temperature=1.884 | | Etotal =105.781 grad(E)=0.418 E(BOND)=19.179 E(ANGL)=18.022 | | E(DIHE)=3.400 E(IMPR)=6.200 E(VDW )=69.766 E(ELEC)=139.816 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16084.515 E(kin)=1124.624 temperature=76.282 | | Etotal =-17209.139 grad(E)=13.401 E(BOND)=837.077 E(ANGL)=462.722 | | E(DIHE)=2253.898 E(IMPR)=136.717 E(VDW )=1605.644 E(ELEC)=-22554.162 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=43.415 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16097.987 E(kin)=1103.654 temperature=74.860 | | Etotal =-17201.641 grad(E)=13.514 E(BOND)=852.953 E(ANGL)=468.934 | | E(DIHE)=2258.220 E(IMPR)=131.905 E(VDW )=1639.291 E(ELEC)=-22600.049 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=41.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.490 E(kin)=7.763 temperature=0.527 | | Etotal =10.542 grad(E)=0.141 E(BOND)=15.935 E(ANGL)=9.886 | | E(DIHE)=2.811 E(IMPR)=3.982 E(VDW )=21.103 E(ELEC)=32.756 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=2.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16012.676 E(kin)=1124.265 temperature=76.258 | | Etotal =-17136.942 grad(E)=13.751 E(BOND)=858.494 E(ANGL)=477.345 | | E(DIHE)=2256.509 E(IMPR)=131.886 E(VDW )=1594.842 E(ELEC)=-22503.691 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=43.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.724 E(kin)=27.331 temperature=1.854 | | Etotal =97.928 grad(E)=0.389 E(BOND)=18.580 E(ANGL)=16.866 | | E(DIHE)=3.436 E(IMPR)=5.560 E(VDW )=66.190 E(ELEC)=134.285 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=3.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16073.100 E(kin)=1101.049 temperature=74.683 | | Etotal =-17174.149 grad(E)=13.884 E(BOND)=848.684 E(ANGL)=482.421 | | E(DIHE)=2256.234 E(IMPR)=137.684 E(VDW )=1642.625 E(ELEC)=-22589.499 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=42.908 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16084.913 E(kin)=1104.322 temperature=74.905 | | Etotal =-17189.234 grad(E)=13.550 E(BOND)=856.840 E(ANGL)=471.618 | | E(DIHE)=2257.040 E(IMPR)=133.192 E(VDW )=1634.714 E(ELEC)=-22591.379 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=44.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.137 E(kin)=9.459 temperature=0.642 | | Etotal =10.415 grad(E)=0.145 E(BOND)=16.431 E(ANGL)=8.254 | | E(DIHE)=2.039 E(IMPR)=4.077 E(VDW )=12.917 E(ELEC)=22.275 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16030.735 E(kin)=1119.279 temperature=75.920 | | Etotal =-17150.015 grad(E)=13.701 E(BOND)=858.080 E(ANGL)=475.913 | | E(DIHE)=2256.642 E(IMPR)=132.212 E(VDW )=1604.810 E(ELEC)=-22525.613 | | E(HARM)=0.000 E(CDIH)=4.576 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 200 steps ----------------------- | E(kin)+E(total)=109.978 E(kin)=25.636 temperature=1.739 | | Etotal =87.933 grad(E)=0.355 E(BOND)=18.081 E(ANGL)=15.380 | | E(DIHE)=3.154 E(IMPR)=5.259 E(VDW )=60.214 E(ELEC)=122.842 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=3.071 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : 0.00186 -0.00671 -0.00670 ang. mom. [amu A/ps] : 59944.68120 49055.81420 -49794.21625 kin. ener. [Kcal/mol] : 0.02758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-16431.249 E(kin)=742.901 temperature=50.390 | | Etotal =-17174.149 grad(E)=13.884 E(BOND)=848.684 E(ANGL)=482.421 | | E(DIHE)=2256.234 E(IMPR)=137.684 E(VDW )=1642.625 E(ELEC)=-22589.499 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=42.908 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16835.227 E(kin)=759.187 temperature=51.495 | | Etotal =-17594.414 grad(E)=11.234 E(BOND)=764.494 E(ANGL)=391.779 | | E(DIHE)=2245.431 E(IMPR)=115.598 E(VDW )=1634.276 E(ELEC)=-22794.585 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=44.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16687.335 E(kin)=786.316 temperature=53.335 | | Etotal =-17473.652 grad(E)=11.809 E(BOND)=792.552 E(ANGL)=417.951 | | E(DIHE)=2250.901 E(IMPR)=119.686 E(VDW )=1635.132 E(ELEC)=-22736.927 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=43.450 | | 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)=121.102 E(kin)=26.995 temperature=1.831 | | Etotal =99.208 grad(E)=0.506 E(BOND)=18.059 E(ANGL)=19.981 | | E(DIHE)=3.099 E(IMPR)=4.265 E(VDW )=8.261 E(ELEC)=64.223 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16880.297 E(kin)=749.871 temperature=50.863 | | Etotal =-17630.168 grad(E)=11.038 E(BOND)=769.455 E(ANGL)=396.717 | | E(DIHE)=2245.637 E(IMPR)=115.292 E(VDW )=1726.059 E(ELEC)=-22927.288 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=39.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16860.828 E(kin)=742.335 temperature=50.352 | | Etotal =-17603.163 grad(E)=11.196 E(BOND)=776.488 E(ANGL)=395.583 | | E(DIHE)=2247.026 E(IMPR)=113.530 E(VDW )=1711.351 E(ELEC)=-22894.004 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=42.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.235 E(kin)=7.943 temperature=0.539 | | Etotal =12.780 grad(E)=0.172 E(BOND)=8.954 E(ANGL)=6.649 | | E(DIHE)=2.205 E(IMPR)=3.713 E(VDW )=29.629 E(ELEC)=40.729 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=1.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16774.081 E(kin)=764.326 temperature=51.843 | | Etotal =-17538.407 grad(E)=11.503 E(BOND)=784.520 E(ANGL)=406.767 | | E(DIHE)=2248.963 E(IMPR)=116.608 E(VDW )=1673.241 E(ELEC)=-22815.465 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=42.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.107 E(kin)=29.656 temperature=2.012 | | Etotal =95.896 grad(E)=0.487 E(BOND)=16.361 E(ANGL)=18.623 | | E(DIHE)=3.315 E(IMPR)=5.046 E(VDW )=43.879 E(ELEC)=95.184 | | E(HARM)=0.000 E(CDIH)=0.829 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 | ------------------------------------------------------------------------------- NBONDS: found 665552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16875.625 E(kin)=743.455 temperature=50.428 | | Etotal =-17619.079 grad(E)=11.073 E(BOND)=771.316 E(ANGL)=401.340 | | E(DIHE)=2247.721 E(IMPR)=118.738 E(VDW )=1668.866 E(ELEC)=-22872.136 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=41.874 | | 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)=-16879.363 E(kin)=736.476 temperature=49.954 | | Etotal =-17615.839 grad(E)=11.120 E(BOND)=768.683 E(ANGL)=396.976 | | E(DIHE)=2251.266 E(IMPR)=113.669 E(VDW )=1701.594 E(ELEC)=-22892.396 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=40.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.055 E(kin)=7.608 temperature=0.516 | | Etotal =10.423 grad(E)=0.090 E(BOND)=8.130 E(ANGL)=5.787 | | E(DIHE)=2.068 E(IMPR)=3.580 E(VDW )=17.046 E(ELEC)=22.458 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=2.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16809.175 E(kin)=755.042 temperature=51.214 | | Etotal =-17564.218 grad(E)=11.375 E(BOND)=779.241 E(ANGL)=403.503 | | E(DIHE)=2249.731 E(IMPR)=115.629 E(VDW )=1682.692 E(ELEC)=-22841.109 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=42.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.467 E(kin)=27.892 temperature=1.892 | | Etotal =86.598 grad(E)=0.440 E(BOND)=16.007 E(ANGL)=16.238 | | E(DIHE)=3.151 E(IMPR)=4.813 E(VDW )=39.485 E(ELEC)=86.737 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.969 | | 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 666225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16865.182 E(kin)=725.496 temperature=49.210 | | Etotal =-17590.678 grad(E)=11.272 E(BOND)=779.096 E(ANGL)=411.799 | | E(DIHE)=2258.107 E(IMPR)=117.939 E(VDW )=1647.310 E(ELEC)=-22852.198 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=43.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16877.818 E(kin)=735.495 temperature=49.888 | | Etotal =-17613.312 grad(E)=11.125 E(BOND)=768.467 E(ANGL)=397.548 | | E(DIHE)=2251.322 E(IMPR)=114.361 E(VDW )=1656.600 E(ELEC)=-22849.140 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=43.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.288 E(kin)=5.794 temperature=0.393 | | Etotal =7.853 grad(E)=0.077 E(BOND)=7.090 E(ANGL)=6.781 | | E(DIHE)=2.912 E(IMPR)=3.344 E(VDW )=15.083 E(ELEC)=17.847 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=1.475 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16826.336 E(kin)=750.155 temperature=50.882 | | Etotal =-17576.491 grad(E)=11.313 E(BOND)=776.547 E(ANGL)=402.014 | | E(DIHE)=2250.129 E(IMPR)=115.312 E(VDW )=1676.169 E(ELEC)=-22843.117 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=42.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.019 E(kin)=25.759 temperature=1.747 | | Etotal =78.050 grad(E)=0.398 E(BOND)=15.050 E(ANGL)=14.694 | | E(DIHE)=3.169 E(IMPR)=4.524 E(VDW )=36.795 E(ELEC)=75.724 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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 4946 SELRPN: 779 atoms have been selected out of 4946 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 4946 SELRPN: 779 atoms have been selected out of 4946 SELRPN: 779 atoms have been selected out of 4946 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 SELRPN: 4946 atoms have been selected out of 4946 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 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 SELRPN: 11 atoms have been selected out of 4946 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 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 SELRPN: 9 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 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 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 SELRPN: 6 atoms have been selected out of 4946 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 96 atoms have been selected out of 4946 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 SELRPN: 101 atoms have been selected out of 4946 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4946 atoms have been selected out of 4946 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= 14838 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 velocity [A/ps] : -0.00686 0.00068 -0.00373 ang. mom. [amu A/ps] : -13800.59152 -80850.71430 20194.47240 kin. ener. [Kcal/mol] : 0.01815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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)=-17223.734 E(kin)=366.943 temperature=24.889 | | Etotal =-17590.678 grad(E)=11.272 E(BOND)=779.096 E(ANGL)=411.799 | | E(DIHE)=2258.107 E(IMPR)=117.939 E(VDW )=1647.310 E(ELEC)=-22852.198 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=43.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17617.249 E(kin)=382.463 temperature=25.942 | | Etotal =-17999.712 grad(E)=7.757 E(BOND)=675.320 E(ANGL)=319.335 | | E(DIHE)=2244.999 E(IMPR)=101.723 E(VDW )=1684.359 E(ELEC)=-23068.400 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=40.356 | | 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)=-17479.780 E(kin)=416.508 temperature=28.251 | | Etotal =-17896.288 grad(E)=8.497 E(BOND)=697.053 E(ANGL)=333.755 | | E(DIHE)=2249.317 E(IMPR)=102.243 E(VDW )=1657.223 E(ELEC)=-22980.856 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=41.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.842 E(kin)=29.335 temperature=1.990 | | Etotal =95.898 grad(E)=0.699 E(BOND)=16.451 E(ANGL)=17.974 | | E(DIHE)=3.634 E(IMPR)=3.679 E(VDW )=14.864 E(ELEC)=74.091 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=1.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17665.923 E(kin)=376.132 temperature=25.513 | | Etotal =-18042.055 grad(E)=7.340 E(BOND)=676.839 E(ANGL)=309.256 | | E(DIHE)=2241.884 E(IMPR)=101.140 E(VDW )=1767.305 E(ELEC)=-23180.120 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=38.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17643.731 E(kin)=374.249 temperature=25.385 | | Etotal =-18017.980 grad(E)=7.704 E(BOND)=682.281 E(ANGL)=317.819 | | E(DIHE)=2245.410 E(IMPR)=99.522 E(VDW )=1726.991 E(ELEC)=-23132.194 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=39.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.313 E(kin)=7.477 temperature=0.507 | | Etotal =14.907 grad(E)=0.295 E(BOND)=9.922 E(ANGL)=6.370 | | E(DIHE)=1.770 E(IMPR)=2.572 E(VDW )=25.032 E(ELEC)=38.607 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=1.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17561.756 E(kin)=395.378 temperature=26.818 | | Etotal =-17957.134 grad(E)=8.100 E(BOND)=689.667 E(ANGL)=325.787 | | E(DIHE)=2247.363 E(IMPR)=100.882 E(VDW )=1692.107 E(ELEC)=-23056.525 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=40.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.278 E(kin)=30.078 temperature=2.040 | | Etotal =91.715 grad(E)=0.667 E(BOND)=15.463 E(ANGL)=15.663 | | E(DIHE)=3.462 E(IMPR)=3.453 E(VDW )=40.505 E(ELEC)=95.999 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=2.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17667.821 E(kin)=378.850 temperature=25.697 | | Etotal =-18046.671 grad(E)=7.377 E(BOND)=672.812 E(ANGL)=312.302 | | E(DIHE)=2242.944 E(IMPR)=100.251 E(VDW )=1749.691 E(ELEC)=-23168.288 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=40.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17670.343 E(kin)=368.962 temperature=25.026 | | Etotal =-18039.304 grad(E)=7.576 E(BOND)=683.178 E(ANGL)=315.057 | | E(DIHE)=2243.737 E(IMPR)=97.896 E(VDW )=1768.989 E(ELEC)=-23191.596 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=39.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.405 E(kin)=5.302 temperature=0.360 | | Etotal =5.548 grad(E)=0.177 E(BOND)=10.059 E(ANGL)=5.586 | | E(DIHE)=0.913 E(IMPR)=2.457 E(VDW )=7.930 E(ELEC)=10.845 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=1.418 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17597.951 E(kin)=386.573 temperature=26.221 | | Etotal =-17984.524 grad(E)=7.925 E(BOND)=687.504 E(ANGL)=322.210 | | E(DIHE)=2246.155 E(IMPR)=99.887 E(VDW )=1717.734 E(ELEC)=-23101.549 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=40.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.310 E(kin)=27.705 temperature=1.879 | | Etotal =84.371 grad(E)=0.607 E(BOND)=14.230 E(ANGL)=14.126 | | E(DIHE)=3.345 E(IMPR)=3.456 E(VDW )=49.277 E(ELEC)=101.180 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17646.503 E(kin)=361.621 temperature=24.528 | | Etotal =-18008.124 grad(E)=7.845 E(BOND)=681.150 E(ANGL)=326.926 | | E(DIHE)=2241.113 E(IMPR)=103.781 E(VDW )=1720.314 E(ELEC)=-23125.381 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=41.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17664.535 E(kin)=365.712 temperature=24.806 | | Etotal =-18030.247 grad(E)=7.607 E(BOND)=685.265 E(ANGL)=316.006 | | E(DIHE)=2244.001 E(IMPR)=99.319 E(VDW )=1731.337 E(ELEC)=-23150.289 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=41.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.245 E(kin)=4.392 temperature=0.298 | | Etotal =11.051 grad(E)=0.090 E(BOND)=7.801 E(ANGL)=4.416 | | E(DIHE)=1.988 E(IMPR)=2.380 E(VDW )=11.935 E(ELEC)=19.966 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=1.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17614.597 E(kin)=381.358 temperature=25.867 | | Etotal =-17995.955 grad(E)=7.846 E(BOND)=686.944 E(ANGL)=320.659 | | E(DIHE)=2245.616 E(IMPR)=99.745 E(VDW )=1721.135 E(ELEC)=-23113.734 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=40.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.044 E(kin)=25.731 temperature=1.745 | | Etotal =75.903 grad(E)=0.545 E(BOND)=12.962 E(ANGL)=12.718 | | E(DIHE)=3.202 E(IMPR)=3.230 E(VDW )=43.491 E(ELEC)=90.681 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.38176 15.66277 14.15744 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= 14838 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18008.124 grad(E)=7.845 E(BOND)=681.150 E(ANGL)=326.926 | | E(DIHE)=2241.113 E(IMPR)=103.781 E(VDW )=1720.314 E(ELEC)=-23125.381 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=41.682 | | E(COUP)=0.000 E(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 =-18015.832 grad(E)=7.572 E(BOND)=677.488 E(ANGL)=323.536 | | E(DIHE)=2241.118 E(IMPR)=103.230 E(VDW )=1720.202 E(ELEC)=-23125.366 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=41.673 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18072.847 grad(E)=5.284 E(BOND)=649.424 E(ANGL)=299.196 | | E(DIHE)=2241.207 E(IMPR)=99.371 E(VDW )=1719.290 E(ELEC)=-23125.232 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=41.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18120.203 grad(E)=3.951 E(BOND)=619.322 E(ANGL)=284.090 | | E(DIHE)=2241.652 E(IMPR)=97.695 E(VDW )=1717.973 E(ELEC)=-23124.970 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=41.465 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18147.430 grad(E)=4.820 E(BOND)=603.095 E(ANGL)=275.145 | | E(DIHE)=2241.375 E(IMPR)=100.837 E(VDW )=1717.145 E(ELEC)=-23128.889 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=41.150 | | E(COUP)=0.000 E(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 =-18147.478 grad(E)=4.623 E(BOND)=603.444 E(ANGL)=275.420 | | E(DIHE)=2241.384 E(IMPR)=99.969 E(VDW )=1717.172 E(ELEC)=-23128.731 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=41.163 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18171.658 grad(E)=3.031 E(BOND)=601.486 E(ANGL)=267.585 | | E(DIHE)=2241.093 E(IMPR)=94.004 E(VDW )=1716.201 E(ELEC)=-23135.574 | | E(HARM)=0.000 E(CDIH)=2.824 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18171.975 grad(E)=2.680 E(BOND)=600.714 E(ANGL)=267.952 | | E(DIHE)=2241.116 E(IMPR)=93.269 E(VDW )=1716.277 E(ELEC)=-23134.874 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=40.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18182.523 grad(E)=2.030 E(BOND)=600.289 E(ANGL)=265.620 | | E(DIHE)=2241.252 E(IMPR)=90.834 E(VDW )=1715.275 E(ELEC)=-23138.926 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=40.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-18183.432 grad(E)=2.623 E(BOND)=600.654 E(ANGL)=265.056 | | E(DIHE)=2241.321 E(IMPR)=92.172 E(VDW )=1714.904 E(ELEC)=-23140.517 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=40.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18195.984 grad(E)=2.653 E(BOND)=600.451 E(ANGL)=262.255 | | E(DIHE)=2241.752 E(IMPR)=91.481 E(VDW )=1712.804 E(ELEC)=-23147.199 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=40.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18196.249 grad(E)=3.066 E(BOND)=600.871 E(ANGL)=262.027 | | E(DIHE)=2241.832 E(IMPR)=92.467 E(VDW )=1712.474 E(ELEC)=-23148.322 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=39.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18210.471 grad(E)=2.148 E(BOND)=603.048 E(ANGL)=259.577 | | E(DIHE)=2242.142 E(IMPR)=89.122 E(VDW )=1709.888 E(ELEC)=-23156.298 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=39.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18210.643 grad(E)=2.383 E(BOND)=603.697 E(ANGL)=259.513 | | E(DIHE)=2242.187 E(IMPR)=89.618 E(VDW )=1709.602 E(ELEC)=-23157.275 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=39.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18220.982 grad(E)=2.235 E(BOND)=603.309 E(ANGL)=257.175 | | E(DIHE)=2242.112 E(IMPR)=89.564 E(VDW )=1707.695 E(ELEC)=-23162.847 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=39.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18221.368 grad(E)=2.701 E(BOND)=603.708 E(ANGL)=256.918 | | E(DIHE)=2242.104 E(IMPR)=90.726 E(VDW )=1707.291 E(ELEC)=-23164.147 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=39.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18234.231 grad(E)=2.089 E(BOND)=604.396 E(ANGL)=255.008 | | E(DIHE)=2242.135 E(IMPR)=89.035 E(VDW )=1705.178 E(ELEC)=-23172.040 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=39.256 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18234.763 grad(E)=2.520 E(BOND)=605.260 E(ANGL)=254.941 | | E(DIHE)=2242.157 E(IMPR)=90.063 E(VDW )=1704.733 E(ELEC)=-23174.000 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=39.231 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18250.408 grad(E)=1.779 E(BOND)=603.579 E(ANGL)=253.825 | | E(DIHE)=2242.148 E(IMPR)=89.384 E(VDW )=1702.907 E(ELEC)=-23183.900 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=39.006 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18252.471 grad(E)=2.363 E(BOND)=604.786 E(ANGL)=254.847 | | E(DIHE)=2242.187 E(IMPR)=90.941 E(VDW )=1702.243 E(ELEC)=-23189.016 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=38.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18261.041 grad(E)=3.898 E(BOND)=603.639 E(ANGL)=254.574 | | E(DIHE)=2242.396 E(IMPR)=95.830 E(VDW )=1700.976 E(ELEC)=-23199.717 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=38.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18263.208 grad(E)=2.590 E(BOND)=602.733 E(ANGL)=254.103 | | E(DIHE)=2242.312 E(IMPR)=91.507 E(VDW )=1701.212 E(ELEC)=-23196.404 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=38.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18269.972 grad(E)=2.603 E(BOND)=603.115 E(ANGL)=253.967 | | E(DIHE)=2242.266 E(IMPR)=90.959 E(VDW )=1700.688 E(ELEC)=-23202.298 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=38.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18271.047 grad(E)=1.766 E(BOND)=602.251 E(ANGL)=253.634 | | E(DIHE)=2242.268 E(IMPR)=89.444 E(VDW )=1700.754 E(ELEC)=-23200.708 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=38.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18275.864 grad(E)=1.404 E(BOND)=600.898 E(ANGL)=252.875 | | E(DIHE)=2242.017 E(IMPR)=88.460 E(VDW )=1700.540 E(ELEC)=-23201.964 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=38.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18276.416 grad(E)=1.891 E(BOND)=600.623 E(ANGL)=252.716 | | E(DIHE)=2241.907 E(IMPR)=89.105 E(VDW )=1700.474 E(ELEC)=-23202.555 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=38.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18282.610 grad(E)=1.691 E(BOND)=599.148 E(ANGL)=251.986 | | E(DIHE)=2241.767 E(IMPR)=87.877 E(VDW )=1700.256 E(ELEC)=-23204.927 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=38.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18282.759 grad(E)=1.968 E(BOND)=599.104 E(ANGL)=251.989 | | E(DIHE)=2241.746 E(IMPR)=88.233 E(VDW )=1700.241 E(ELEC)=-23205.356 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=38.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18290.236 grad(E)=1.820 E(BOND)=598.060 E(ANGL)=251.760 | | E(DIHE)=2241.839 E(IMPR)=87.287 E(VDW )=1700.346 E(ELEC)=-23210.759 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=38.687 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18290.484 grad(E)=2.175 E(BOND)=598.147 E(ANGL)=251.923 | | E(DIHE)=2241.867 E(IMPR)=87.875 E(VDW )=1700.415 E(ELEC)=-23211.935 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=38.669 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18295.889 grad(E)=2.342 E(BOND)=598.884 E(ANGL)=252.254 | | E(DIHE)=2241.602 E(IMPR)=89.223 E(VDW )=1701.324 E(ELEC)=-23220.382 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-18296.425 grad(E)=1.730 E(BOND)=598.348 E(ANGL)=251.971 | | E(DIHE)=2241.657 E(IMPR)=87.765 E(VDW )=1701.066 E(ELEC)=-23218.433 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=38.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18301.359 grad(E)=1.047 E(BOND)=598.433 E(ANGL)=251.380 | | E(DIHE)=2241.386 E(IMPR)=86.994 E(VDW )=1701.821 E(ELEC)=-23222.550 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=38.552 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18301.892 grad(E)=1.305 E(BOND)=598.990 E(ANGL)=251.411 | | E(DIHE)=2241.276 E(IMPR)=87.464 E(VDW )=1702.210 E(ELEC)=-23224.418 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=38.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18306.262 grad(E)=0.999 E(BOND)=598.446 E(ANGL)=250.236 | | E(DIHE)=2241.271 E(IMPR)=87.086 E(VDW )=1702.959 E(ELEC)=-23227.321 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=38.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18307.119 grad(E)=1.423 E(BOND)=598.737 E(ANGL)=249.886 | | E(DIHE)=2241.290 E(IMPR)=87.717 E(VDW )=1703.528 E(ELEC)=-23229.289 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=38.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18312.999 grad(E)=1.621 E(BOND)=599.020 E(ANGL)=248.586 | | E(DIHE)=2241.428 E(IMPR)=87.778 E(VDW )=1704.962 E(ELEC)=-23235.827 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18313.093 grad(E)=1.841 E(BOND)=599.250 E(ANGL)=248.544 | | E(DIHE)=2241.452 E(IMPR)=88.160 E(VDW )=1705.192 E(ELEC)=-23236.756 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=38.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18316.753 grad(E)=2.284 E(BOND)=601.169 E(ANGL)=248.358 | | E(DIHE)=2241.663 E(IMPR)=88.927 E(VDW )=1707.227 E(ELEC)=-23245.404 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=38.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18317.398 grad(E)=1.565 E(BOND)=600.377 E(ANGL)=248.205 | | E(DIHE)=2241.598 E(IMPR)=87.576 E(VDW )=1706.615 E(ELEC)=-23242.998 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=38.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18321.702 grad(E)=1.167 E(BOND)=600.602 E(ANGL)=247.924 | | E(DIHE)=2241.612 E(IMPR)=86.767 E(VDW )=1707.734 E(ELEC)=-23247.679 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=38.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18322.446 grad(E)=1.623 E(BOND)=601.277 E(ANGL)=248.084 | | E(DIHE)=2241.633 E(IMPR)=87.228 E(VDW )=1708.495 E(ELEC)=-23250.580 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=38.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18325.308 grad(E)=2.237 E(BOND)=601.747 E(ANGL)=248.123 | | E(DIHE)=2241.558 E(IMPR)=87.959 E(VDW )=1710.552 E(ELEC)=-23256.657 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=38.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18325.968 grad(E)=1.482 E(BOND)=601.323 E(ANGL)=247.947 | | E(DIHE)=2241.575 E(IMPR)=86.716 E(VDW )=1709.894 E(ELEC)=-23254.830 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=38.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18329.779 grad(E)=1.088 E(BOND)=600.334 E(ANGL)=247.368 | | E(DIHE)=2241.665 E(IMPR)=85.780 E(VDW )=1711.061 E(ELEC)=-23257.342 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=38.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-18330.146 grad(E)=1.415 E(BOND)=600.262 E(ANGL)=247.334 | | E(DIHE)=2241.713 E(IMPR)=86.001 E(VDW )=1711.591 E(ELEC)=-23258.392 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=38.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18332.898 grad(E)=1.878 E(BOND)=599.758 E(ANGL)=246.719 | | E(DIHE)=2241.855 E(IMPR)=86.174 E(VDW )=1713.166 E(ELEC)=-23262.134 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=39.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18333.128 grad(E)=1.437 E(BOND)=599.714 E(ANGL)=246.763 | | E(DIHE)=2241.820 E(IMPR)=85.584 E(VDW )=1712.804 E(ELEC)=-23261.325 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=39.050 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18336.359 grad(E)=1.097 E(BOND)=599.678 E(ANGL)=246.063 | | E(DIHE)=2241.808 E(IMPR)=85.311 E(VDW )=1714.133 E(ELEC)=-23265.201 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=39.247 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18336.382 grad(E)=1.190 E(BOND)=599.738 E(ANGL)=246.042 | | E(DIHE)=2241.809 E(IMPR)=85.438 E(VDW )=1714.262 E(ELEC)=-23265.554 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=39.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18339.535 grad(E)=0.838 E(BOND)=599.435 E(ANGL)=245.465 | | E(DIHE)=2241.802 E(IMPR)=85.202 E(VDW )=1715.402 E(ELEC)=-23268.912 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=39.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-18340.188 grad(E)=1.157 E(BOND)=599.672 E(ANGL)=245.371 | | E(DIHE)=2241.812 E(IMPR)=85.755 E(VDW )=1716.259 E(ELEC)=-23271.276 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=39.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-18343.986 grad(E)=1.186 E(BOND)=598.447 E(ANGL)=244.529 | | E(DIHE)=2241.821 E(IMPR)=86.174 E(VDW )=1718.101 E(ELEC)=-23275.278 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=39.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18343.997 grad(E)=1.254 E(BOND)=598.445 E(ANGL)=244.523 | | E(DIHE)=2241.823 E(IMPR)=86.284 E(VDW )=1718.218 E(ELEC)=-23275.513 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=39.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18344.663 grad(E)=2.359 E(BOND)=597.887 E(ANGL)=243.996 | | E(DIHE)=2241.899 E(IMPR)=88.101 E(VDW )=1720.052 E(ELEC)=-23278.992 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=39.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18346.084 grad(E)=1.162 E(BOND)=597.874 E(ANGL)=244.050 | | E(DIHE)=2241.856 E(IMPR)=86.060 E(VDW )=1719.188 E(ELEC)=-23277.424 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=39.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18348.380 grad(E)=0.831 E(BOND)=597.534 E(ANGL)=243.728 | | E(DIHE)=2241.753 E(IMPR)=85.607 E(VDW )=1719.971 E(ELEC)=-23279.446 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=39.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18348.578 grad(E)=1.063 E(BOND)=597.611 E(ANGL)=243.738 | | E(DIHE)=2241.716 E(IMPR)=85.751 E(VDW )=1720.296 E(ELEC)=-23280.237 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=39.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18350.098 grad(E)=1.393 E(BOND)=598.155 E(ANGL)=244.382 | | E(DIHE)=2241.511 E(IMPR)=85.869 E(VDW )=1721.414 E(ELEC)=-23284.033 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=39.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18350.220 grad(E)=1.071 E(BOND)=597.969 E(ANGL)=244.198 | | E(DIHE)=2241.553 E(IMPR)=85.525 E(VDW )=1721.167 E(ELEC)=-23283.222 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=39.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18352.415 grad(E)=0.803 E(BOND)=598.624 E(ANGL)=244.761 | | E(DIHE)=2241.391 E(IMPR)=84.953 E(VDW )=1722.218 E(ELEC)=-23286.848 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=39.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18352.696 grad(E)=1.082 E(BOND)=599.209 E(ANGL)=245.218 | | E(DIHE)=2241.314 E(IMPR)=85.029 E(VDW )=1722.777 E(ELEC)=-23288.689 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=39.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18354.228 grad(E)=1.715 E(BOND)=600.541 E(ANGL)=244.898 | | E(DIHE)=2241.006 E(IMPR)=85.988 E(VDW )=1724.651 E(ELEC)=-23293.653 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=39.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-18354.489 grad(E)=1.205 E(BOND)=600.070 E(ANGL)=244.915 | | E(DIHE)=2241.088 E(IMPR)=85.239 E(VDW )=1724.119 E(ELEC)=-23292.284 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=39.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18356.681 grad(E)=0.767 E(BOND)=600.795 E(ANGL)=244.007 | | E(DIHE)=2240.852 E(IMPR)=85.210 E(VDW )=1725.614 E(ELEC)=-23295.495 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=39.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18356.796 grad(E)=0.924 E(BOND)=601.145 E(ANGL)=243.842 | | E(DIHE)=2240.788 E(IMPR)=85.450 E(VDW )=1726.058 E(ELEC)=-23296.414 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=39.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18358.609 grad(E)=0.672 E(BOND)=601.234 E(ANGL)=243.296 | | E(DIHE)=2240.605 E(IMPR)=85.446 E(VDW )=1727.324 E(ELEC)=-23298.761 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=39.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-18358.839 grad(E)=0.897 E(BOND)=601.464 E(ANGL)=243.141 | | E(DIHE)=2240.518 E(IMPR)=85.789 E(VDW )=1727.982 E(ELEC)=-23299.942 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=39.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18360.815 grad(E)=0.942 E(BOND)=601.509 E(ANGL)=243.842 | | E(DIHE)=2240.497 E(IMPR)=85.548 E(VDW )=1730.024 E(ELEC)=-23304.253 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=39.451 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18360.817 grad(E)=0.970 E(BOND)=601.526 E(ANGL)=243.873 | | E(DIHE)=2240.497 E(IMPR)=85.568 E(VDW )=1730.086 E(ELEC)=-23304.380 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=39.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18362.354 grad(E)=1.223 E(BOND)=601.653 E(ANGL)=244.419 | | E(DIHE)=2240.424 E(IMPR)=86.042 E(VDW )=1732.337 E(ELEC)=-23309.104 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=39.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18362.434 grad(E)=0.984 E(BOND)=601.563 E(ANGL)=244.274 | | E(DIHE)=2240.435 E(IMPR)=85.722 E(VDW )=1731.918 E(ELEC)=-23308.245 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=39.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18364.259 grad(E)=0.763 E(BOND)=601.465 E(ANGL)=244.083 | | E(DIHE)=2240.472 E(IMPR)=85.481 E(VDW )=1733.814 E(ELEC)=-23311.425 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=39.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18364.289 grad(E)=0.863 E(BOND)=601.517 E(ANGL)=244.100 | | E(DIHE)=2240.479 E(IMPR)=85.558 E(VDW )=1734.101 E(ELEC)=-23311.892 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=39.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18365.496 grad(E)=1.170 E(BOND)=600.944 E(ANGL)=243.673 | | E(DIHE)=2240.411 E(IMPR)=85.848 E(VDW )=1735.809 E(ELEC)=-23313.880 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=38.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18365.527 grad(E)=1.003 E(BOND)=600.989 E(ANGL)=243.708 | | E(DIHE)=2240.419 E(IMPR)=85.677 E(VDW )=1735.572 E(ELEC)=-23313.610 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=39.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18367.007 grad(E)=0.687 E(BOND)=600.452 E(ANGL)=243.628 | | E(DIHE)=2240.342 E(IMPR)=85.347 E(VDW )=1737.106 E(ELEC)=-23315.456 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=38.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18367.067 grad(E)=0.817 E(BOND)=600.399 E(ANGL)=243.657 | | E(DIHE)=2240.325 E(IMPR)=85.424 E(VDW )=1737.490 E(ELEC)=-23315.906 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=38.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18368.417 grad(E)=0.678 E(BOND)=600.282 E(ANGL)=243.890 | | E(DIHE)=2240.411 E(IMPR)=85.146 E(VDW )=1738.855 E(ELEC)=-23318.502 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=38.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18368.569 grad(E)=0.918 E(BOND)=600.348 E(ANGL)=244.079 | | E(DIHE)=2240.455 E(IMPR)=85.267 E(VDW )=1739.506 E(ELEC)=-23319.712 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=38.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18369.348 grad(E)=1.294 E(BOND)=600.983 E(ANGL)=244.533 | | E(DIHE)=2240.580 E(IMPR)=85.587 E(VDW )=1741.680 E(ELEC)=-23324.275 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=38.824 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-18369.583 grad(E)=0.822 E(BOND)=600.697 E(ANGL)=244.331 | | E(DIHE)=2240.537 E(IMPR)=85.147 E(VDW )=1740.964 E(ELEC)=-23322.794 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=38.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18370.744 grad(E)=0.553 E(BOND)=600.956 E(ANGL)=244.267 | | E(DIHE)=2240.507 E(IMPR)=85.002 E(VDW )=1742.174 E(ELEC)=-23325.253 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=38.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-18371.002 grad(E)=0.743 E(BOND)=601.317 E(ANGL)=244.317 | | E(DIHE)=2240.491 E(IMPR)=85.203 E(VDW )=1743.089 E(ELEC)=-23327.076 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=38.887 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-18372.504 grad(E)=0.576 E(BOND)=601.160 E(ANGL)=243.772 | | E(DIHE)=2240.380 E(IMPR)=85.205 E(VDW )=1744.914 E(ELEC)=-23329.624 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=38.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18372.652 grad(E)=0.757 E(BOND)=601.252 E(ANGL)=243.647 | | E(DIHE)=2240.338 E(IMPR)=85.399 E(VDW )=1745.710 E(ELEC)=-23330.710 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=39.011 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-18373.892 grad(E)=1.137 E(BOND)=601.093 E(ANGL)=243.097 | | E(DIHE)=2240.413 E(IMPR)=85.857 E(VDW )=1748.577 E(ELEC)=-23334.826 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=39.184 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18373.974 grad(E)=0.899 E(BOND)=601.044 E(ANGL)=243.156 | | E(DIHE)=2240.396 E(IMPR)=85.587 E(VDW )=1747.998 E(ELEC)=-23334.009 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=39.149 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18375.075 grad(E)=0.884 E(BOND)=601.381 E(ANGL)=242.835 | | E(DIHE)=2240.481 E(IMPR)=85.808 E(VDW )=1750.413 E(ELEC)=-23338.078 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=39.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18375.106 grad(E)=0.747 E(BOND)=601.296 E(ANGL)=242.856 | | E(DIHE)=2240.468 E(IMPR)=85.658 E(VDW )=1750.062 E(ELEC)=-23337.496 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=39.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18376.156 grad(E)=0.602 E(BOND)=601.507 E(ANGL)=242.720 | | E(DIHE)=2240.582 E(IMPR)=85.585 E(VDW )=1751.538 E(ELEC)=-23340.251 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=39.369 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18376.299 grad(E)=0.831 E(BOND)=601.733 E(ANGL)=242.716 | | E(DIHE)=2240.646 E(IMPR)=85.753 E(VDW )=1752.331 E(ELEC)=-23341.711 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=39.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18377.051 grad(E)=1.015 E(BOND)=601.913 E(ANGL)=242.673 | | E(DIHE)=2240.751 E(IMPR)=85.832 E(VDW )=1754.647 E(ELEC)=-23345.226 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=39.544 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18377.170 grad(E)=0.708 E(BOND)=601.805 E(ANGL)=242.651 | | E(DIHE)=2240.721 E(IMPR)=85.594 E(VDW )=1754.016 E(ELEC)=-23344.279 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=39.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18378.124 grad(E)=0.530 E(BOND)=601.249 E(ANGL)=242.518 | | E(DIHE)=2240.683 E(IMPR)=85.321 E(VDW )=1755.223 E(ELEC)=-23345.449 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=39.559 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18378.441 grad(E)=0.787 E(BOND)=600.890 E(ANGL)=242.522 | | E(DIHE)=2240.649 E(IMPR)=85.318 E(VDW )=1756.444 E(ELEC)=-23346.610 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=39.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18379.004 grad(E)=1.348 E(BOND)=600.399 E(ANGL)=242.499 | | E(DIHE)=2240.680 E(IMPR)=85.349 E(VDW )=1758.993 E(ELEC)=-23349.330 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=39.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-18379.257 grad(E)=0.821 E(BOND)=600.514 E(ANGL)=242.464 | | E(DIHE)=2240.666 E(IMPR)=85.004 E(VDW )=1758.074 E(ELEC)=-23348.360 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=39.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18380.395 grad(E)=0.548 E(BOND)=600.560 E(ANGL)=242.280 | | E(DIHE)=2240.716 E(IMPR)=84.635 E(VDW )=1759.721 E(ELEC)=-23350.729 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=39.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-18380.603 grad(E)=0.729 E(BOND)=600.742 E(ANGL)=242.262 | | E(DIHE)=2240.754 E(IMPR)=84.638 E(VDW )=1760.806 E(ELEC)=-23352.262 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=39.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18381.696 grad(E)=0.722 E(BOND)=601.470 E(ANGL)=242.118 | | E(DIHE)=2240.814 E(IMPR)=84.587 E(VDW )=1762.916 E(ELEC)=-23356.038 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=39.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18381.698 grad(E)=0.745 E(BOND)=601.501 E(ANGL)=242.119 | | E(DIHE)=2240.817 E(IMPR)=84.605 E(VDW )=1762.986 E(ELEC)=-23356.162 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=39.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18382.642 grad(E)=0.764 E(BOND)=602.164 E(ANGL)=241.894 | | E(DIHE)=2240.855 E(IMPR)=84.472 E(VDW )=1765.144 E(ELEC)=-23359.538 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=39.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18382.660 grad(E)=0.666 E(BOND)=602.052 E(ANGL)=241.902 | | E(DIHE)=2240.849 E(IMPR)=84.414 E(VDW )=1764.880 E(ELEC)=-23359.131 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=39.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18383.587 grad(E)=0.526 E(BOND)=602.095 E(ANGL)=241.538 | | E(DIHE)=2240.709 E(IMPR)=84.300 E(VDW )=1766.396 E(ELEC)=-23360.972 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=39.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18383.629 grad(E)=0.640 E(BOND)=602.158 E(ANGL)=241.477 | | E(DIHE)=2240.674 E(IMPR)=84.376 E(VDW )=1766.801 E(ELEC)=-23361.458 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=39.617 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18384.666 grad(E)=0.653 E(BOND)=602.338 E(ANGL)=241.007 | | E(DIHE)=2240.605 E(IMPR)=84.486 E(VDW )=1768.514 E(ELEC)=-23363.953 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=39.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18384.690 grad(E)=0.759 E(BOND)=602.415 E(ANGL)=240.954 | | E(DIHE)=2240.595 E(IMPR)=84.581 E(VDW )=1768.818 E(ELEC)=-23364.389 | | E(HARM)=0.000 E(CDIH)=2.778 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18385.257 grad(E)=1.116 E(BOND)=603.161 E(ANGL)=241.191 | | E(DIHE)=2240.539 E(IMPR)=84.885 E(VDW )=1770.800 E(ELEC)=-23368.111 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=39.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18385.414 grad(E)=0.725 E(BOND)=602.871 E(ANGL)=241.083 | | E(DIHE)=2240.555 E(IMPR)=84.551 E(VDW )=1770.165 E(ELEC)=-23366.931 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=39.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18386.347 grad(E)=0.485 E(BOND)=603.350 E(ANGL)=241.522 | | E(DIHE)=2240.461 E(IMPR)=84.379 E(VDW )=1771.337 E(ELEC)=-23369.596 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=39.428 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18386.520 grad(E)=0.648 E(BOND)=603.800 E(ANGL)=241.896 | | E(DIHE)=2240.404 E(IMPR)=84.456 E(VDW )=1772.113 E(ELEC)=-23371.331 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=39.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18387.286 grad(E)=0.900 E(BOND)=603.948 E(ANGL)=242.071 | | E(DIHE)=2240.378 E(IMPR)=84.696 E(VDW )=1773.542 E(ELEC)=-23373.960 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=39.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18387.299 grad(E)=0.796 E(BOND)=603.913 E(ANGL)=242.039 | | E(DIHE)=2240.380 E(IMPR)=84.606 E(VDW )=1773.381 E(ELEC)=-23373.667 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=39.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18388.120 grad(E)=0.575 E(BOND)=603.729 E(ANGL)=242.057 | | E(DIHE)=2240.395 E(IMPR)=84.451 E(VDW )=1774.587 E(ELEC)=-23375.337 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=39.178 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18388.122 grad(E)=0.606 E(BOND)=603.728 E(ANGL)=242.065 | | E(DIHE)=2240.396 E(IMPR)=84.468 E(VDW )=1774.658 E(ELEC)=-23375.433 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=39.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18388.833 grad(E)=0.450 E(BOND)=603.282 E(ANGL)=242.052 | | E(DIHE)=2240.353 E(IMPR)=84.253 E(VDW )=1775.371 E(ELEC)=-23376.109 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=39.115 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-18389.056 grad(E)=0.659 E(BOND)=602.990 E(ANGL)=242.118 | | E(DIHE)=2240.318 E(IMPR)=84.264 E(VDW )=1776.062 E(ELEC)=-23376.750 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=39.061 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-18389.853 grad(E)=0.800 E(BOND)=602.667 E(ANGL)=242.495 | | E(DIHE)=2240.282 E(IMPR)=84.151 E(VDW )=1777.477 E(ELEC)=-23378.758 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=38.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18389.871 grad(E)=0.694 E(BOND)=602.683 E(ANGL)=242.432 | | E(DIHE)=2240.286 E(IMPR)=84.092 E(VDW )=1777.295 E(ELEC)=-23378.505 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=38.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18390.781 grad(E)=0.567 E(BOND)=602.652 E(ANGL)=242.854 | | E(DIHE)=2240.310 E(IMPR)=83.823 E(VDW )=1778.521 E(ELEC)=-23380.679 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=38.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18390.794 grad(E)=0.636 E(BOND)=602.675 E(ANGL)=242.928 | | E(DIHE)=2240.314 E(IMPR)=83.845 E(VDW )=1778.686 E(ELEC)=-23380.967 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=38.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18391.713 grad(E)=0.554 E(BOND)=602.532 E(ANGL)=243.116 | | E(DIHE)=2240.150 E(IMPR)=83.779 E(VDW )=1779.791 E(ELEC)=-23382.804 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=38.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18391.744 grad(E)=0.662 E(BOND)=602.549 E(ANGL)=243.186 | | E(DIHE)=2240.116 E(IMPR)=83.848 E(VDW )=1780.041 E(ELEC)=-23383.210 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=38.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18392.236 grad(E)=1.069 E(BOND)=602.356 E(ANGL)=242.656 | | E(DIHE)=2240.084 E(IMPR)=84.455 E(VDW )=1781.417 E(ELEC)=-23384.995 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=38.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-18392.385 grad(E)=0.689 E(BOND)=602.365 E(ANGL)=242.794 | | E(DIHE)=2240.093 E(IMPR)=84.047 E(VDW )=1780.964 E(ELEC)=-23384.416 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=38.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18393.171 grad(E)=0.468 E(BOND)=602.306 E(ANGL)=242.235 | | E(DIHE)=2240.254 E(IMPR)=84.002 E(VDW )=1781.909 E(ELEC)=-23385.677 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=38.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-18393.214 grad(E)=0.570 E(BOND)=602.340 E(ANGL)=242.103 | | E(DIHE)=2240.303 E(IMPR)=84.082 E(VDW )=1782.190 E(ELEC)=-23386.044 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=38.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18393.933 grad(E)=0.532 E(BOND)=602.706 E(ANGL)=242.055 | | E(DIHE)=2240.313 E(IMPR)=84.167 E(VDW )=1783.065 E(ELEC)=-23387.991 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=38.965 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-18393.990 grad(E)=0.696 E(BOND)=602.898 E(ANGL)=242.073 | | E(DIHE)=2240.318 E(IMPR)=84.304 E(VDW )=1783.393 E(ELEC)=-23388.709 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=38.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18394.538 grad(E)=0.830 E(BOND)=603.736 E(ANGL)=242.443 | | E(DIHE)=2240.224 E(IMPR)=84.454 E(VDW )=1784.628 E(ELEC)=-23391.699 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=38.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18394.590 grad(E)=0.622 E(BOND)=603.516 E(ANGL)=242.339 | | E(DIHE)=2240.244 E(IMPR)=84.300 E(VDW )=1784.346 E(ELEC)=-23391.022 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=38.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.263 grad(E)=0.477 E(BOND)=603.795 E(ANGL)=242.480 | | E(DIHE)=2240.190 E(IMPR)=84.110 E(VDW )=1785.132 E(ELEC)=-23392.653 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=38.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18395.402 grad(E)=0.682 E(BOND)=604.084 E(ANGL)=242.633 | | E(DIHE)=2240.155 E(IMPR)=84.147 E(VDW )=1785.693 E(ELEC)=-23393.797 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=38.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18396.061 grad(E)=0.703 E(BOND)=604.340 E(ANGL)=242.496 | | E(DIHE)=2240.097 E(IMPR)=84.047 E(VDW )=1787.061 E(ELEC)=-23395.786 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=38.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18396.085 grad(E)=0.582 E(BOND)=604.273 E(ANGL)=242.502 | | E(DIHE)=2240.105 E(IMPR)=83.981 E(VDW )=1786.842 E(ELEC)=-23395.472 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=38.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18396.787 grad(E)=0.396 E(BOND)=604.024 E(ANGL)=242.100 | | E(DIHE)=2240.130 E(IMPR)=83.946 E(VDW )=1787.679 E(ELEC)=-23396.313 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=38.821 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18396.942 grad(E)=0.534 E(BOND)=603.960 E(ANGL)=241.884 | | E(DIHE)=2240.153 E(IMPR)=84.061 E(VDW )=1788.304 E(ELEC)=-23396.927 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=38.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18397.698 grad(E)=0.564 E(BOND)=603.847 E(ANGL)=241.804 | | E(DIHE)=2240.103 E(IMPR)=84.217 E(VDW )=1789.510 E(ELEC)=-23398.789 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=38.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18397.700 grad(E)=0.589 E(BOND)=603.851 E(ANGL)=241.807 | | E(DIHE)=2240.101 E(IMPR)=84.240 E(VDW )=1789.566 E(ELEC)=-23398.875 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=38.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-18398.140 grad(E)=0.910 E(BOND)=603.918 E(ANGL)=242.141 | | E(DIHE)=2240.014 E(IMPR)=84.552 E(VDW )=1790.798 E(ELEC)=-23401.188 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=38.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-18398.234 grad(E)=0.618 E(BOND)=603.856 E(ANGL)=242.015 | | E(DIHE)=2240.039 E(IMPR)=84.313 E(VDW )=1790.431 E(ELEC)=-23400.506 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=38.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.850 grad(E)=0.451 E(BOND)=603.796 E(ANGL)=242.108 | | E(DIHE)=2240.024 E(IMPR)=84.230 E(VDW )=1791.269 E(ELEC)=-23401.888 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=38.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18398.865 grad(E)=0.521 E(BOND)=603.810 E(ANGL)=242.140 | | E(DIHE)=2240.022 E(IMPR)=84.269 E(VDW )=1791.424 E(ELEC)=-23402.139 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=38.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.467 grad(E)=0.432 E(BOND)=603.439 E(ANGL)=241.900 | | E(DIHE)=2240.076 E(IMPR)=84.051 E(VDW )=1792.106 E(ELEC)=-23402.607 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=38.782 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18399.554 grad(E)=0.602 E(BOND)=603.305 E(ANGL)=241.815 | | E(DIHE)=2240.109 E(IMPR)=84.045 E(VDW )=1792.488 E(ELEC)=-23402.863 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=38.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18400.043 grad(E)=0.782 E(BOND)=602.989 E(ANGL)=241.581 | | E(DIHE)=2240.071 E(IMPR)=84.088 E(VDW )=1793.475 E(ELEC)=-23403.790 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=38.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18400.088 grad(E)=0.589 E(BOND)=603.033 E(ANGL)=241.616 | | E(DIHE)=2240.079 E(IMPR)=83.973 E(VDW )=1793.250 E(ELEC)=-23403.582 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=38.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.709 grad(E)=0.488 E(BOND)=603.008 E(ANGL)=241.647 | | E(DIHE)=2240.050 E(IMPR)=83.859 E(VDW )=1793.920 E(ELEC)=-23404.778 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=38.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18400.743 grad(E)=0.606 E(BOND)=603.042 E(ANGL)=241.683 | | E(DIHE)=2240.043 E(IMPR)=83.900 E(VDW )=1794.122 E(ELEC)=-23405.131 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=38.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18401.121 grad(E)=0.826 E(BOND)=603.378 E(ANGL)=242.023 | | E(DIHE)=2240.020 E(IMPR)=83.974 E(VDW )=1794.930 E(ELEC)=-23407.091 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=38.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-18401.204 grad(E)=0.552 E(BOND)=603.247 E(ANGL)=241.901 | | E(DIHE)=2240.026 E(IMPR)=83.814 E(VDW )=1794.687 E(ELEC)=-23406.509 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=38.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18401.750 grad(E)=0.367 E(BOND)=603.411 E(ANGL)=242.016 | | E(DIHE)=2239.968 E(IMPR)=83.804 E(VDW )=1795.115 E(ELEC)=-23407.681 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=38.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-18401.875 grad(E)=0.488 E(BOND)=603.633 E(ANGL)=242.161 | | E(DIHE)=2239.927 E(IMPR)=83.915 E(VDW )=1795.447 E(ELEC)=-23408.570 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=38.821 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18402.479 grad(E)=0.444 E(BOND)=603.733 E(ANGL)=241.899 | | E(DIHE)=2239.898 E(IMPR)=83.966 E(VDW )=1795.946 E(ELEC)=-23409.506 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=38.824 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18402.493 grad(E)=0.515 E(BOND)=603.778 E(ANGL)=241.870 | | E(DIHE)=2239.894 E(IMPR)=84.020 E(VDW )=1796.036 E(ELEC)=-23409.671 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=38.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-18402.975 grad(E)=0.679 E(BOND)=603.995 E(ANGL)=241.410 | | E(DIHE)=2239.828 E(IMPR)=84.211 E(VDW )=1796.569 E(ELEC)=-23410.588 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=38.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-18402.999 grad(E)=0.549 E(BOND)=603.931 E(ANGL)=241.477 | | E(DIHE)=2239.840 E(IMPR)=84.112 E(VDW )=1796.471 E(ELEC)=-23410.423 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=38.829 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18403.478 grad(E)=0.529 E(BOND)=604.241 E(ANGL)=241.377 | | E(DIHE)=2239.781 E(IMPR)=84.109 E(VDW )=1796.907 E(ELEC)=-23411.519 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=38.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18403.479 grad(E)=0.502 E(BOND)=604.219 E(ANGL)=241.378 | | E(DIHE)=2239.784 E(IMPR)=84.094 E(VDW )=1796.884 E(ELEC)=-23411.463 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=38.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18403.951 grad(E)=0.454 E(BOND)=604.452 E(ANGL)=241.427 | | E(DIHE)=2239.766 E(IMPR)=84.087 E(VDW )=1797.216 E(ELEC)=-23412.532 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=38.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18403.967 grad(E)=0.540 E(BOND)=604.522 E(ANGL)=241.451 | | E(DIHE)=2239.763 E(IMPR)=84.133 E(VDW )=1797.288 E(ELEC)=-23412.760 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=38.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18404.422 grad(E)=0.524 E(BOND)=604.609 E(ANGL)=241.432 | | E(DIHE)=2239.904 E(IMPR)=84.056 E(VDW )=1797.644 E(ELEC)=-23413.696 | | E(HARM)=0.000 E(CDIH)=2.772 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18404.424 grad(E)=0.491 E(BOND)=604.598 E(ANGL)=241.429 | | E(DIHE)=2239.895 E(IMPR)=84.042 E(VDW )=1797.622 E(ELEC)=-23413.639 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=38.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18404.949 grad(E)=0.338 E(BOND)=604.228 E(ANGL)=241.104 | | E(DIHE)=2240.051 E(IMPR)=84.045 E(VDW )=1797.856 E(ELEC)=-23413.844 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=38.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18405.046 grad(E)=0.455 E(BOND)=604.070 E(ANGL)=240.947 | | E(DIHE)=2240.155 E(IMPR)=84.138 E(VDW )=1798.015 E(ELEC)=-23413.975 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=38.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-18405.364 grad(E)=0.856 E(BOND)=603.326 E(ANGL)=240.926 | | E(DIHE)=2240.167 E(IMPR)=84.322 E(VDW )=1798.363 E(ELEC)=-23414.047 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=38.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-18405.428 grad(E)=0.593 E(BOND)=603.512 E(ANGL)=240.914 | | E(DIHE)=2240.163 E(IMPR)=84.166 E(VDW )=1798.259 E(ELEC)=-23414.027 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=38.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-18405.876 grad(E)=0.381 E(BOND)=603.106 E(ANGL)=241.087 | | E(DIHE)=2240.133 E(IMPR)=83.983 E(VDW )=1798.524 E(ELEC)=-23414.260 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=38.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18405.890 grad(E)=0.443 E(BOND)=603.043 E(ANGL)=241.135 | | E(DIHE)=2240.128 E(IMPR)=83.987 E(VDW )=1798.580 E(ELEC)=-23414.308 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=38.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18406.282 grad(E)=0.327 E(BOND)=603.048 E(ANGL)=241.295 | | E(DIHE)=2240.146 E(IMPR)=83.887 E(VDW )=1798.749 E(ELEC)=-23414.906 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=38.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-18406.429 grad(E)=0.482 E(BOND)=603.137 E(ANGL)=241.525 | | E(DIHE)=2240.169 E(IMPR)=83.906 E(VDW )=1798.940 E(ELEC)=-23415.555 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=38.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18406.775 grad(E)=0.710 E(BOND)=603.357 E(ANGL)=241.923 | | E(DIHE)=2240.188 E(IMPR)=83.840 E(VDW )=1799.195 E(ELEC)=-23416.611 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-18406.826 grad(E)=0.507 E(BOND)=603.269 E(ANGL)=241.800 | | E(DIHE)=2240.182 E(IMPR)=83.768 E(VDW )=1799.125 E(ELEC)=-23416.333 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18407.243 grad(E)=0.438 E(BOND)=603.333 E(ANGL)=241.801 | | E(DIHE)=2240.110 E(IMPR)=83.785 E(VDW )=1799.245 E(ELEC)=-23416.784 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=38.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18407.245 grad(E)=0.461 E(BOND)=603.342 E(ANGL)=241.804 | | E(DIHE)=2240.107 E(IMPR)=83.799 E(VDW )=1799.252 E(ELEC)=-23416.808 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=38.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18407.658 grad(E)=0.383 E(BOND)=603.399 E(ANGL)=241.553 | | E(DIHE)=2240.081 E(IMPR)=83.883 E(VDW )=1799.327 E(ELEC)=-23417.082 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=38.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-18407.675 grad(E)=0.465 E(BOND)=603.436 E(ANGL)=241.504 | | E(DIHE)=2240.076 E(IMPR)=83.949 E(VDW )=1799.348 E(ELEC)=-23417.150 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=38.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18408.033 grad(E)=0.557 E(BOND)=603.869 E(ANGL)=241.321 | | E(DIHE)=2240.118 E(IMPR)=84.142 E(VDW )=1799.398 E(ELEC)=-23417.939 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=38.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18408.043 grad(E)=0.472 E(BOND)=603.794 E(ANGL)=241.340 | | E(DIHE)=2240.111 E(IMPR)=84.074 E(VDW )=1799.390 E(ELEC)=-23417.826 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=38.315 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18408.490 grad(E)=0.331 E(BOND)=604.335 E(ANGL)=241.486 | | E(DIHE)=2240.097 E(IMPR)=84.077 E(VDW )=1799.363 E(ELEC)=-23418.847 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=38.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18408.512 grad(E)=0.400 E(BOND)=604.511 E(ANGL)=241.544 | | E(DIHE)=2240.094 E(IMPR)=84.124 E(VDW )=1799.358 E(ELEC)=-23419.123 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=38.253 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-18408.957 grad(E)=0.309 E(BOND)=604.593 E(ANGL)=241.630 | | E(DIHE)=2240.161 E(IMPR)=83.909 E(VDW )=1799.276 E(ELEC)=-23419.482 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=38.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18409.007 grad(E)=0.413 E(BOND)=604.690 E(ANGL)=241.706 | | E(DIHE)=2240.194 E(IMPR)=83.862 E(VDW )=1799.242 E(ELEC)=-23419.649 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=38.232 | | 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= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-18409.173 grad(E)=0.841 E(BOND)=604.041 E(ANGL)=241.614 | | E(DIHE)=2240.293 E(IMPR)=83.700 E(VDW )=1799.140 E(ELEC)=-23418.941 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=38.242 | | 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= 186 ------ stepsize= -0.0002 ----------------------- | Etotal =-18409.305 grad(E)=0.477 E(BOND)=604.264 E(ANGL)=241.629 | | E(DIHE)=2240.252 E(IMPR)=83.631 E(VDW )=1799.178 E(ELEC)=-23419.225 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=38.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18409.656 grad(E)=0.357 E(BOND)=603.728 E(ANGL)=241.513 | | E(DIHE)=2240.237 E(IMPR)=83.448 E(VDW )=1799.100 E(ELEC)=-23418.686 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=38.263 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18409.668 grad(E)=0.423 E(BOND)=603.628 E(ANGL)=241.499 | | E(DIHE)=2240.235 E(IMPR)=83.442 E(VDW )=1799.084 E(ELEC)=-23418.567 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=38.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18409.987 grad(E)=0.411 E(BOND)=603.400 E(ANGL)=241.594 | | E(DIHE)=2240.240 E(IMPR)=83.332 E(VDW )=1798.944 E(ELEC)=-23418.549 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=38.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18409.992 grad(E)=0.465 E(BOND)=603.376 E(ANGL)=241.612 | | E(DIHE)=2240.241 E(IMPR)=83.341 E(VDW )=1798.925 E(ELEC)=-23418.546 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=38.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18410.343 grad(E)=0.386 E(BOND)=603.413 E(ANGL)=241.807 | | E(DIHE)=2240.301 E(IMPR)=83.228 E(VDW )=1798.694 E(ELEC)=-23418.901 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=38.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18410.345 grad(E)=0.417 E(BOND)=603.423 E(ANGL)=241.828 | | E(DIHE)=2240.307 E(IMPR)=83.233 E(VDW )=1798.674 E(ELEC)=-23418.931 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=38.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18410.640 grad(E)=0.433 E(BOND)=603.396 E(ANGL)=241.842 | | E(DIHE)=2240.321 E(IMPR)=83.337 E(VDW )=1798.455 E(ELEC)=-23419.174 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18410.641 grad(E)=0.453 E(BOND)=603.398 E(ANGL)=241.844 | | E(DIHE)=2240.322 E(IMPR)=83.351 E(VDW )=1798.445 E(ELEC)=-23419.186 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=38.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18410.946 grad(E)=0.392 E(BOND)=603.251 E(ANGL)=241.758 | | E(DIHE)=2240.291 E(IMPR)=83.429 E(VDW )=1798.230 E(ELEC)=-23419.151 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=38.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18410.946 grad(E)=0.404 E(BOND)=603.248 E(ANGL)=241.757 | | E(DIHE)=2240.290 E(IMPR)=83.437 E(VDW )=1798.223 E(ELEC)=-23419.150 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=38.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18411.272 grad(E)=0.283 E(BOND)=603.123 E(ANGL)=241.548 | | E(DIHE)=2240.247 E(IMPR)=83.421 E(VDW )=1798.063 E(ELEC)=-23418.945 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=38.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18411.317 grad(E)=0.376 E(BOND)=603.094 E(ANGL)=241.458 | | E(DIHE)=2240.227 E(IMPR)=83.474 E(VDW )=1797.979 E(ELEC)=-23418.833 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=38.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18411.716 grad(E)=0.293 E(BOND)=603.495 E(ANGL)=241.248 | | E(DIHE)=2240.299 E(IMPR)=83.432 E(VDW )=1797.775 E(ELEC)=-23419.264 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=38.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18411.740 grad(E)=0.367 E(BOND)=603.658 E(ANGL)=241.204 | | E(DIHE)=2240.323 E(IMPR)=83.454 E(VDW )=1797.713 E(ELEC)=-23419.398 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=38.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.340 E(NOE)= 5.766 NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.115 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.225 E(NOE)= 2.534 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.340 E(NOE)= 5.766 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.015 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.225 E(NOE)= 2.532 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 3 of 1137 NOEs X-PLOR> evaluate ($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 11 ========== set-i-atoms 2 ALA HA set-j-atoms 3 GLU HN R= 2.706 NOE= 0.00 (- 0.00/+ 2.55) Delta= -0.156 E(NOE)= 1.219 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.934 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.820 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.075 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 87 ========== set-i-atoms 95 PRO HB2 set-j-atoms 96 VAL HN R= 3.725 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.115 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.225 E(NOE)= 2.534 ========== spectrum 1 restraint 357 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.888 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 454 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB2 R= 3.426 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.850 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.170 E(NOE)= 1.443 ========== spectrum 1 restraint 485 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.348 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.975 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.145 E(NOE)= 1.045 ========== spectrum 1 restraint 541 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.774 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 543 ========== set-i-atoms 48 ASN HN set-j-atoms 49 GLY HN R= 3.542 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.182 E(NOE)= 1.654 ========== spectrum 1 restraint 562 ========== set-i-atoms 47 GLU HA set-j-atoms 48 ASN HN R= 2.691 NOE= 0.00 (- 0.00/+ 2.59) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.340 E(NOE)= 5.766 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.015 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.225 E(NOE)= 2.532 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.348 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.178 E(NOE)= 1.581 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.162 E(NOE)= 1.314 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.738 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.601 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.161 E(NOE)= 1.292 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 21 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 21 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 21.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.260848E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.594 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.594206 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.263 1.329 -0.066 1.081 250.000 ( 75 C | 76 N ) 1.278 1.329 -0.051 0.658 250.000 ( 81 N | 81 CA ) 1.374 1.458 -0.084 1.763 250.000 ( 93 C | 94 N ) 1.270 1.329 -0.059 0.865 250.000 ( 95 C | 96 N ) 1.261 1.329 -0.068 1.146 250.000 ( 97 N | 97 CA ) 1.407 1.458 -0.051 0.659 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192893E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CA | 4 CB | 4 HB ) 101.856 108.278 -6.421 0.628 50.000 ( 4 C | 5 N | 5 HN ) 113.657 119.249 -5.592 0.476 50.000 ( 34 HN | 34 N | 34 CA ) 112.878 119.237 -6.359 0.616 50.000 ( 34 CB | 34 CG | 34 HG ) 102.103 109.249 -7.145 0.778 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.796 108.128 5.668 0.489 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 115.001 120.002 -5.001 0.381 50.000 ( 48 N | 48 CA | 48 HA ) 102.975 108.051 -5.075 0.392 50.000 ( 48 C | 49 N | 49 HN ) 113.199 119.249 -6.049 0.557 50.000 ( 63 HN | 63 N | 63 CA ) 111.760 119.237 -7.477 0.851 50.000 ( 62 C | 63 N | 63 HN ) 125.425 119.249 6.176 0.581 50.000 ( 66 N | 66 CA | 66 C ) 105.073 111.140 -6.066 2.802 250.000 ( 67 CG | 67 ND2 | 67 HD21) 123.395 118.185 5.210 0.413 50.000 ( 68 CB | 68 OG | 68 HG ) 103.901 109.497 -5.596 0.477 50.000 ( 70 HB | 70 CB | 70 OG1 ) 113.979 108.693 5.286 0.426 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 114.859 120.002 -5.143 0.403 50.000 ( 75 CZ | 75 NH2 | 75 HH22) 125.342 119.999 5.343 0.435 50.000 ( 76 N | 76 CA | 76 C ) 105.777 111.140 -5.363 2.190 250.000 ( 79 N | 79 CA | 79 C ) 104.096 111.140 -7.044 3.778 250.000 ( 81 HN | 81 N | 81 CA ) 111.013 119.237 -8.224 1.030 50.000 ( 80 C | 81 N | 81 HN ) 126.247 119.249 6.998 0.746 50.000 ( 91 CA | 91 CB | 91 HB ) 103.011 108.278 -5.266 0.422 50.000 ( 93 N | 93 CA | 93 C ) 104.961 111.140 -6.178 2.907 250.000 ( 95 N | 95 CA | 95 C ) 106.057 111.908 -5.852 2.608 250.000 ( 97 N | 97 CA | 97 C ) 101.904 111.140 -9.235 6.495 250.000 ( 98 N | 98 CA | 98 C ) 116.148 111.140 5.008 1.910 250.000 ( 98 HA | 98 CA | 98 C ) 103.118 108.991 -5.873 0.525 50.000 ( 99 N | 99 CA | 99 C ) 104.943 111.140 -6.196 2.924 250.000 ( 98 C | 99 N | 99 CA ) 128.444 121.654 6.790 3.511 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.142 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14163 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -173.577 180.000 -6.423 1.257 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.123 180.000 5.877 1.052 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) 174.309 180.000 5.691 0.987 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 169.471 180.000 10.529 3.377 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 172.346 180.000 7.654 1.784 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.715 180.000 -6.285 1.203 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -174.473 180.000 -5.527 0.930 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.595 180.000 -6.405 1.250 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -170.863 180.000 -9.137 2.543 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 172.370 180.000 7.630 1.774 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.634 180.000 -5.366 0.877 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 168.855 180.000 11.145 3.784 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -168.311 180.000 -11.689 4.162 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 166.749 180.000 13.251 5.349 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -168.105 180.000 -11.895 4.310 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 168.384 180.000 11.616 4.111 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -163.814 180.000 -16.186 7.980 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.774 180.000 5.226 0.832 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.481 180.000 -5.519 0.928 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.729 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.72908 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4946 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4946 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 155959 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3506.491 grad(E)=2.590 E(BOND)=56.261 E(ANGL)=199.025 | | E(DIHE)=448.065 E(IMPR)=83.454 E(VDW )=-374.132 E(ELEC)=-3960.470 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=38.682 | | E(COUP)=0.000 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 4946 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_7.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= 4946 current= 0 HEAP: maximum use= 2492699 current use= 822672 X-PLOR: total CPU time= 907.4100 s X-PLOR: entry time at 22:40:05 3-Feb-04 X-PLOR: exit time at 22:55:13 3-Feb-04