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 22:55:49 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -985.072 COOR>REMARK E-NOE_restraints: 40.0038 COOR>REMARK E-CDIH_restraints: 1.41347 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.652685E-02 COOR>REMARK RMS-CDIH_restraints: 0.436085 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 2 6 16 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 22:55:04 created by user: COOR>ATOM 1 HA GLU 1 1.601 -0.710 -1.910 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.047 1.382 -1.901 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.317000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.818000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.663000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.425000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.685000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.204000 X-PLOR>evaluate ($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= 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= 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= 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= 1667(MAXA= 36000) NBOND= 1652(MAXB= 36000) NTHETA= 2952(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1847(MAXA= 36000) NBOND= 1772(MAXB= 36000) NTHETA= 3012(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2495(MAXA= 36000) NBOND= 2204(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1850(MAXA= 36000) NBOND= 1774(MAXB= 36000) NTHETA= 3013(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2498(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1850(MAXA= 36000) NBOND= 1774(MAXB= 36000) NTHETA= 3013(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2498(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1925(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 3038(MAXT= 36000) NGRP= 216(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2573(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2003(MAXA= 36000) NBOND= 1876(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2651(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2003(MAXA= 36000) NBOND= 1876(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2651(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2003(MAXA= 36000) NBOND= 1876(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2651(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 2150(MAXA= 36000) NBOND= 1974(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 291(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2798(MAXA= 36000) NBOND= 2406(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2330(MAXA= 36000) NBOND= 2094(MAXB= 36000) NTHETA= 3173(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2978(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3389(MAXT= 36000) NGRP= 567(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2360(MAXA= 36000) NBOND= 2114(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3008(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2576(MAXA= 36000) NBOND= 2258(MAXB= 36000) NTHETA= 3255(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3224(MAXA= 36000) NBOND= 2690(MAXB= 36000) NTHETA= 3471(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2663(MAXA= 36000) NBOND= 2316(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3311(MAXA= 36000) NBOND= 2748(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2849(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3497(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 740(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2849(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3497(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 740(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3002(MAXA= 36000) NBOND= 2542(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3650(MAXA= 36000) NBOND= 2974(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3830(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 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= 3320(MAXA= 36000) NBOND= 2754(MAXB= 36000) NTHETA= 3503(MAXT= 36000) NGRP= 681(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3968(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3719(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3497(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 740(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4145(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3698(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4346(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3698(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4346(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 3971(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4619(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4187(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4187(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4217(MAXA= 36000) NBOND= 3352(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5018(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5075(MAXA= 36000) NBOND= 3924(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5075(MAXA= 36000) NBOND= 3924(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5075(MAXA= 36000) NBOND= 3924(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4481(MAXA= 36000) NBOND= 3528(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5129(MAXA= 36000) NBOND= 3960(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4538(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5186(MAXA= 36000) NBOND= 3998(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4538(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5186(MAXA= 36000) NBOND= 3998(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4541(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5189(MAXA= 36000) NBOND= 4000(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4661(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5309(MAXA= 36000) NBOND= 4080(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 3 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN: 2 atoms have been selected out of 4808 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 4808 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4808 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 4808 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4808 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4808 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4808 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3222 atoms have been selected out of 4808 SELRPN: 3222 atoms have been selected out of 4808 SELRPN: 3222 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4808 SELRPN: 1586 atoms have been selected out of 4808 SELRPN: 1586 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9666 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12217 exclusions, 4145 interactions(1-4) and 8072 GB exclusions NBONDS: found 465331 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9556.718 grad(E)=13.262 E(BOND)=81.625 E(ANGL)=159.555 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=976.871 E(ELEC)=-11526.598 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9644.386 grad(E)=11.844 E(BOND)=86.509 E(ANGL)=166.849 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=968.063 E(ELEC)=-11617.636 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9760.330 grad(E)=11.350 E(BOND)=164.284 E(ANGL)=279.947 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=942.213 E(ELEC)=-11898.603 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9908.547 grad(E)=10.263 E(BOND)=274.116 E(ANGL)=211.844 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=921.214 E(ELEC)=-12067.550 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9975.365 grad(E)=10.578 E(BOND)=486.403 E(ANGL)=168.246 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=897.311 E(ELEC)=-12279.154 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10183.686 grad(E)=10.191 E(BOND)=523.809 E(ANGL)=170.536 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=895.867 E(ELEC)=-12525.728 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10314.814 grad(E)=11.885 E(BOND)=793.905 E(ANGL)=189.620 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=906.809 E(ELEC)=-12956.977 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10647.055 grad(E)=14.270 E(BOND)=655.740 E(ANGL)=241.387 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=939.574 E(ELEC)=-13235.584 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10647.166 grad(E)=14.128 E(BOND)=656.022 E(ANGL)=237.220 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=938.511 E(ELEC)=-13230.748 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11003.157 grad(E)=12.258 E(BOND)=629.133 E(ANGL)=230.238 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=972.074 E(ELEC)=-13586.430 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.134 grad(E)=12.006 E(BOND)=624.598 E(ANGL)=219.828 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=969.140 E(ELEC)=-13569.529 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11136.035 grad(E)=10.861 E(BOND)=412.080 E(ANGL)=201.487 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=958.860 E(ELEC)=-13460.290 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11141.582 grad(E)=10.255 E(BOND)=437.693 E(ANGL)=187.337 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=960.276 E(ELEC)=-13478.716 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11204.370 grad(E)=9.764 E(BOND)=360.081 E(ANGL)=171.541 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=956.949 E(ELEC)=-13444.770 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11219.621 grad(E)=10.144 E(BOND)=316.272 E(ANGL)=175.423 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=954.706 E(ELEC)=-13417.851 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11276.952 grad(E)=10.456 E(BOND)=259.308 E(ANGL)=248.075 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=941.789 E(ELEC)=-13477.953 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11278.627 grad(E)=10.150 E(BOND)=265.732 E(ANGL)=229.656 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=943.459 E(ELEC)=-13469.303 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11373.429 grad(E)=9.974 E(BOND)=223.008 E(ANGL)=224.931 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=937.723 E(ELEC)=-13510.920 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-11457.503 grad(E)=11.043 E(BOND)=227.836 E(ANGL)=226.649 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=935.784 E(ELEC)=-13599.601 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465605 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11653.518 grad(E)=11.383 E(BOND)=354.454 E(ANGL)=200.495 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=915.362 E(ELEC)=-13875.656 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11655.581 grad(E)=11.698 E(BOND)=378.224 E(ANGL)=206.744 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=914.739 E(ELEC)=-13907.116 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11707.388 grad(E)=11.854 E(BOND)=701.166 E(ANGL)=226.530 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=890.894 E(ELEC)=-14277.806 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11771.307 grad(E)=9.827 E(BOND)=525.216 E(ANGL)=174.423 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=898.133 E(ELEC)=-14120.908 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11807.283 grad(E)=9.617 E(BOND)=476.326 E(ANGL)=173.705 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=895.095 E(ELEC)=-14104.237 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11834.005 grad(E)=9.924 E(BOND)=418.711 E(ANGL)=178.685 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=889.974 E(ELEC)=-14073.203 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11877.772 grad(E)=10.835 E(BOND)=362.901 E(ANGL)=223.039 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=900.228 E(ELEC)=-14115.769 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11882.702 grad(E)=10.196 E(BOND)=372.970 E(ANGL)=200.819 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=897.260 E(ELEC)=-14105.580 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11953.474 grad(E)=9.981 E(BOND)=339.788 E(ANGL)=205.214 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=916.711 E(ELEC)=-14167.016 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11971.925 grad(E)=10.368 E(BOND)=338.731 E(ANGL)=220.025 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=938.949 E(ELEC)=-14221.458 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11983.836 grad(E)=11.926 E(BOND)=312.193 E(ANGL)=215.075 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=955.095 E(ELEC)=-14218.028 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-12019.217 grad(E)=9.871 E(BOND)=319.283 E(ANGL)=182.581 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=946.804 E(ELEC)=-14219.713 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12064.619 grad(E)=9.632 E(BOND)=333.715 E(ANGL)=179.255 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=953.616 E(ELEC)=-14283.033 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-12120.583 grad(E)=10.209 E(BOND)=441.863 E(ANGL)=195.234 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=983.546 E(ELEC)=-14493.054 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466043 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-12138.215 grad(E)=11.364 E(BOND)=588.736 E(ANGL)=215.687 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1053.097 E(ELEC)=-14747.564 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-12176.353 grad(E)=9.985 E(BOND)=497.866 E(ANGL)=184.915 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1014.799 E(ELEC)=-14625.761 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12248.612 grad(E)=9.705 E(BOND)=420.386 E(ANGL)=175.155 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1038.364 E(ELEC)=-14634.346 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-12260.920 grad(E)=10.117 E(BOND)=392.049 E(ANGL)=179.418 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1055.205 E(ELEC)=-14639.422 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12303.663 grad(E)=10.589 E(BOND)=309.213 E(ANGL)=245.951 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1057.666 E(ELEC)=-14668.322 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12317.865 grad(E)=9.888 E(BOND)=325.574 E(ANGL)=207.300 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1056.238 E(ELEC)=-14658.806 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12355.523 grad(E)=9.833 E(BOND)=276.628 E(ANGL)=191.751 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1029.702 E(ELEC)=-14605.433 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4808 X-PLOR> vector do (refx=x) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1853 atoms have been selected out of 4808 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4808 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4808 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4808 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4808 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4808 SELRPN: 0 atoms have been selected out of 4808 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14424 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12217 exclusions, 4145 interactions(1-4) and 8072 GB exclusions NBONDS: found 466052 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 =-12355.523 grad(E)=9.833 E(BOND)=276.628 E(ANGL)=191.751 | | E(DIHE)=710.121 E(IMPR)=0.291 E(VDW )=1029.702 E(ELEC)=-14605.433 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12351.069 grad(E)=9.454 E(BOND)=271.882 E(ANGL)=190.382 | | E(DIHE)=710.068 E(IMPR)=14.595 E(VDW )=1028.028 E(ELEC)=-14607.297 | | E(HARM)=0.001 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=39.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12357.262 grad(E)=9.781 E(BOND)=275.782 E(ANGL)=191.510 | | E(DIHE)=710.111 E(IMPR)=0.291 E(VDW )=1029.410 E(ELEC)=-14605.758 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=39.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12347.109 grad(E)=9.574 E(BOND)=273.811 E(ANGL)=190.943 | | E(DIHE)=710.090 E(IMPR)=14.525 E(VDW )=1028.718 E(ELEC)=-14606.528 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=39.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12357.558 grad(E)=9.773 E(BOND)=275.639 E(ANGL)=191.469 | | E(DIHE)=710.110 E(IMPR)=0.291 E(VDW )=1029.360 E(ELEC)=-14605.814 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=39.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12359.456 grad(E)=9.716 E(BOND)=274.720 E(ANGL)=191.205 | | E(DIHE)=710.100 E(IMPR)=0.291 E(VDW )=1029.039 E(ELEC)=-14606.171 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=39.957 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12360.401 grad(E)=9.688 E(BOND)=274.264 E(ANGL)=191.074 | | E(DIHE)=710.095 E(IMPR)=0.291 E(VDW )=1028.879 E(ELEC)=-14606.349 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=39.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12360.872 grad(E)=9.674 E(BOND)=274.037 E(ANGL)=191.008 | | E(DIHE)=710.092 E(IMPR)=0.291 E(VDW )=1028.799 E(ELEC)=-14606.438 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.878 grad(E)=9.581 E(BOND)=273.924 E(ANGL)=190.975 | | E(DIHE)=710.091 E(IMPR)=14.521 E(VDW )=1028.759 E(ELEC)=-14606.483 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12360.873 grad(E)=9.674 E(BOND)=274.037 E(ANGL)=191.008 | | E(DIHE)=710.092 E(IMPR)=0.291 E(VDW )=1028.798 E(ELEC)=-14606.439 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12360.990 grad(E)=9.671 E(BOND)=273.980 E(ANGL)=190.992 | | E(DIHE)=710.092 E(IMPR)=0.291 E(VDW )=1028.778 E(ELEC)=-14606.461 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.049 grad(E)=9.669 E(BOND)=273.952 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.472 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.849 grad(E)=9.582 E(BOND)=273.938 E(ANGL)=190.979 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.763 E(ELEC)=-14606.477 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.049 grad(E)=9.669 E(BOND)=273.952 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.472 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.835 grad(E)=9.582 E(BOND)=273.945 E(ANGL)=190.981 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.766 E(ELEC)=-14606.475 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.049 grad(E)=9.669 E(BOND)=273.952 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.472 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.828 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.982 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.049 grad(E)=9.669 E(BOND)=273.952 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.472 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.053 grad(E)=9.669 E(BOND)=273.950 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.950 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.827 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.950 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.950 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.950 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.950 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.768 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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 =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14424 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12356.499 grad(E)=9.290 E(BOND)=269.299 E(ANGL)=189.605 | | E(DIHE)=710.037 E(IMPR)=14.694 E(VDW )=1027.058 E(ELEC)=-14608.381 | | E(HARM)=0.001 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=39.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12348.523 grad(E)=9.532 E(BOND)=273.126 E(ANGL)=190.741 | | E(DIHE)=710.082 E(IMPR)=14.550 E(VDW )=1028.471 E(ELEC)=-14606.803 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=39.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.878 grad(E)=9.582 E(BOND)=273.924 E(ANGL)=190.975 | | E(DIHE)=710.091 E(IMPR)=14.521 E(VDW )=1028.758 E(ELEC)=-14606.483 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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 =-12346.826 grad(E)=9.583 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=14.520 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4808 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4808 atoms have been selected out of 4808 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1853 atoms have been selected out of 4808 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17528 12.74324 -20.54448 velocity [A/ps] : 0.00598 -0.01152 -0.01277 ang. mom. [amu A/ps] : 64820.96308 26979.91081 -67135.52839 kin. ener. [Kcal/mol] : 0.09522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17528 12.74324 -20.54448 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)=-10970.096 E(kin)=1390.959 temperature=97.055 | | Etotal =-12361.055 grad(E)=9.669 E(BOND)=273.949 E(ANGL)=190.983 | | E(DIHE)=710.091 E(IMPR)=0.291 E(VDW )=1028.767 E(ELEC)=-14606.473 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=39.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10663.589 E(kin)=1436.809 temperature=100.254 | | Etotal =-12100.398 grad(E)=13.997 E(BOND)=663.254 E(ANGL)=474.108 | | E(DIHE)=674.023 E(IMPR)=56.721 E(VDW )=731.398 E(ELEC)=-15367.373 | | E(HARM)=644.836 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=20.081 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10651.016 E(kin)=1395.329 temperature=97.360 | | Etotal =-12046.345 grad(E)=13.508 E(BOND)=576.849 E(ANGL)=380.127 | | E(DIHE)=685.974 E(IMPR)=59.392 E(VDW )=773.157 E(ELEC)=-15064.419 | | E(HARM)=521.659 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=17.924 | | 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 50 steps ----------------------- | E(kin)+E(total)=107.426 E(kin)=109.631 temperature=7.650 | | Etotal =97.532 grad(E)=1.347 E(BOND)=97.330 E(ANGL)=69.070 | | E(DIHE)=10.729 E(IMPR)=11.258 E(VDW )=80.455 E(ELEC)=200.077 | | E(HARM)=238.134 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=8.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10953.754 E(kin)=1469.623 temperature=102.544 | | Etotal =-12423.377 grad(E)=13.433 E(BOND)=648.785 E(ANGL)=460.149 | | E(DIHE)=668.284 E(IMPR)=84.565 E(VDW )=777.832 E(ELEC)=-15707.424 | | E(HARM)=624.539 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=16.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10809.941 E(kin)=1482.215 temperature=103.423 | | Etotal =-12292.156 grad(E)=13.201 E(BOND)=595.021 E(ANGL)=448.749 | | E(DIHE)=670.462 E(IMPR)=74.185 E(VDW )=760.852 E(ELEC)=-15531.478 | | E(HARM)=666.710 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=18.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.539 E(kin)=55.751 temperature=3.890 | | Etotal =93.479 grad(E)=0.908 E(BOND)=94.452 E(ANGL)=32.010 | | E(DIHE)=1.211 E(IMPR)=6.749 E(VDW )=21.785 E(ELEC)=101.178 | | E(HARM)=20.928 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=1.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10730.479 E(kin)=1438.772 temperature=100.391 | | Etotal =-12169.251 grad(E)=13.355 E(BOND)=585.935 E(ANGL)=414.438 | | E(DIHE)=678.218 E(IMPR)=66.788 E(VDW )=767.005 E(ELEC)=-15297.948 | | E(HARM)=594.184 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=18.336 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.844 E(kin)=97.215 temperature=6.783 | | Etotal =155.663 grad(E)=1.159 E(BOND)=96.331 E(ANGL)=63.835 | | E(DIHE)=10.883 E(IMPR)=11.869 E(VDW )=59.259 E(ELEC)=282.259 | | E(HARM)=183.937 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11017.682 E(kin)=1483.540 temperature=103.515 | | Etotal =-12501.222 grad(E)=12.276 E(BOND)=496.813 E(ANGL)=381.506 | | E(DIHE)=684.656 E(IMPR)=78.263 E(VDW )=763.524 E(ELEC)=-15503.780 | | E(HARM)=579.258 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=17.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11010.108 E(kin)=1443.916 temperature=100.750 | | Etotal =-12454.024 grad(E)=12.734 E(BOND)=566.309 E(ANGL)=405.139 | | E(DIHE)=674.418 E(IMPR)=84.927 E(VDW )=775.350 E(ELEC)=-15567.823 | | E(HARM)=587.929 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=17.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.647 E(kin)=49.602 temperature=3.461 | | Etotal =46.543 grad(E)=0.838 E(BOND)=89.475 E(ANGL)=27.671 | | E(DIHE)=5.639 E(IMPR)=4.010 E(VDW )=5.712 E(ELEC)=72.829 | | E(HARM)=15.492 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10823.689 E(kin)=1440.487 temperature=100.511 | | Etotal =-12264.175 grad(E)=13.148 E(BOND)=579.393 E(ANGL)=411.338 | | E(DIHE)=676.952 E(IMPR)=72.834 E(VDW )=769.787 E(ELEC)=-15387.906 | | E(HARM)=592.099 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=17.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.989 E(kin)=84.419 temperature=5.890 | | Etotal =186.809 grad(E)=1.102 E(BOND)=94.555 E(ANGL)=54.690 | | E(DIHE)=9.632 E(IMPR)=13.129 E(VDW )=48.657 E(ELEC)=266.582 | | E(HARM)=150.479 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11040.900 E(kin)=1402.673 temperature=97.873 | | Etotal =-12443.573 grad(E)=12.781 E(BOND)=513.541 E(ANGL)=416.106 | | E(DIHE)=692.716 E(IMPR)=63.176 E(VDW )=741.665 E(ELEC)=-15466.998 | | E(HARM)=572.809 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=19.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11041.759 E(kin)=1435.455 temperature=100.160 | | Etotal =-12477.214 grad(E)=12.677 E(BOND)=545.573 E(ANGL)=394.272 | | E(DIHE)=691.693 E(IMPR)=70.924 E(VDW )=752.993 E(ELEC)=-15539.645 | | E(HARM)=583.114 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=20.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.373 E(kin)=34.327 temperature=2.395 | | Etotal =32.157 grad(E)=0.521 E(BOND)=88.868 E(ANGL)=17.550 | | E(DIHE)=4.581 E(IMPR)=4.836 E(VDW )=6.512 E(ELEC)=78.050 | | E(HARM)=8.009 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10878.206 E(kin)=1439.229 temperature=100.423 | | Etotal =-12317.435 grad(E)=13.030 E(BOND)=570.938 E(ANGL)=407.072 | | E(DIHE)=680.637 E(IMPR)=72.357 E(VDW )=765.588 E(ELEC)=-15425.841 | | E(HARM)=589.853 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=18.659 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.030 E(kin)=75.128 temperature=5.242 | | Etotal =186.926 grad(E)=1.010 E(BOND)=94.310 E(ANGL)=48.733 | | E(DIHE)=10.750 E(IMPR)=11.654 E(VDW )=42.884 E(ELEC)=243.187 | | E(HARM)=130.438 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=5.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17664 12.74064 -20.53871 velocity [A/ps] : -0.01112 0.04600 -0.02141 ang. mom. [amu A/ps] : -47725.09619-134206.05277 40918.47226 kin. ener. [Kcal/mol] : 0.77504 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: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1853 atoms have been selected out of 4808 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17664 12.74064 -20.53871 velocity [A/ps] : 0.03517 0.00824 0.01686 ang. mom. [amu A/ps] : 95136.15187 85501.90887-254407.58088 kin. ener. [Kcal/mol] : 0.45645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17664 12.74064 -20.53871 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)=-10160.910 E(kin)=2855.472 temperature=199.243 | | Etotal =-13016.382 grad(E)=12.643 E(BOND)=513.541 E(ANGL)=416.106 | | E(DIHE)=692.716 E(IMPR)=63.176 E(VDW )=741.665 E(ELEC)=-15466.998 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=19.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8352.596 E(kin)=2678.602 temperature=186.902 | | Etotal =-11031.199 grad(E)=22.964 E(BOND)=1236.833 E(ANGL)=821.257 | | E(DIHE)=670.986 E(IMPR)=83.138 E(VDW )=663.249 E(ELEC)=-15533.664 | | E(HARM)=1000.464 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=23.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9045.902 E(kin)=2573.106 temperature=179.540 | | Etotal =-11619.008 grad(E)=20.312 E(BOND)=973.570 E(ANGL)=693.900 | | E(DIHE)=680.026 E(IMPR)=72.779 E(VDW )=742.306 E(ELEC)=-15579.181 | | E(HARM)=772.635 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=21.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=576.759 E(kin)=186.400 temperature=13.006 | | Etotal =475.817 grad(E)=2.074 E(BOND)=127.345 E(ANGL)=95.172 | | E(DIHE)=6.214 E(IMPR)=3.984 E(VDW )=34.005 E(ELEC)=100.500 | | E(HARM)=351.678 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=1.411 | | 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 467131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8422.344 E(kin)=2799.610 temperature=195.345 | | Etotal =-11221.954 grad(E)=22.759 E(BOND)=1132.759 E(ANGL)=848.112 | | E(DIHE)=660.672 E(IMPR)=83.644 E(VDW )=780.124 E(ELEC)=-15668.312 | | E(HARM)=918.709 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=17.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8391.342 E(kin)=2881.307 temperature=201.045 | | Etotal =-11272.649 grad(E)=21.617 E(BOND)=1068.358 E(ANGL)=771.927 | | E(DIHE)=663.690 E(IMPR)=81.678 E(VDW )=706.257 E(ELEC)=-15508.487 | | E(HARM)=917.300 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=21.695 | | 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)=32.770 E(kin)=112.596 temperature=7.857 | | Etotal =110.499 grad(E)=1.269 E(BOND)=121.370 E(ANGL)=63.741 | | E(DIHE)=2.677 E(IMPR)=2.156 E(VDW )=34.223 E(ELEC)=96.738 | | E(HARM)=18.242 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=4.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8718.622 E(kin)=2727.206 temperature=190.293 | | Etotal =-11445.829 grad(E)=20.964 E(BOND)=1020.964 E(ANGL)=732.914 | | E(DIHE)=671.858 E(IMPR)=77.228 E(VDW )=724.282 E(ELEC)=-15543.834 | | E(HARM)=844.967 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=21.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=523.426 E(kin)=217.849 temperature=15.201 | | Etotal =386.390 grad(E)=1.839 E(BOND)=133.117 E(ANGL)=89.902 | | E(DIHE)=9.466 E(IMPR)=5.482 E(VDW )=38.583 E(ELEC)=104.779 | | E(HARM)=259.301 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=3.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8373.043 E(kin)=2903.614 temperature=202.602 | | Etotal =-11276.657 grad(E)=20.972 E(BOND)=959.940 E(ANGL)=758.266 | | E(DIHE)=674.964 E(IMPR)=78.462 E(VDW )=700.723 E(ELEC)=-15383.645 | | E(HARM)=906.061 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=23.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8407.955 E(kin)=2860.371 temperature=199.585 | | Etotal =-11268.327 grad(E)=21.509 E(BOND)=1051.920 E(ANGL)=785.135 | | E(DIHE)=667.908 E(IMPR)=80.181 E(VDW )=748.182 E(ELEC)=-15522.477 | | E(HARM)=892.366 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=23.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.257 E(kin)=91.860 temperature=6.410 | | Etotal =91.384 grad(E)=1.077 E(BOND)=107.916 E(ANGL)=53.121 | | E(DIHE)=3.367 E(IMPR)=2.130 E(VDW )=37.178 E(ELEC)=84.770 | | E(HARM)=19.632 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=3.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8615.067 E(kin)=2771.595 temperature=193.390 | | Etotal =-11386.661 grad(E)=21.146 E(BOND)=1031.283 E(ANGL)=750.321 | | E(DIHE)=670.541 E(IMPR)=78.213 E(VDW )=732.249 E(ELEC)=-15536.715 | | E(HARM)=860.767 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=21.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=451.908 E(kin)=195.940 temperature=13.672 | | Etotal =330.631 grad(E)=1.645 E(BOND)=126.128 E(ANGL)=83.276 | | E(DIHE)=8.184 E(IMPR)=4.846 E(VDW )=39.751 E(ELEC)=99.074 | | E(HARM)=213.196 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=3.767 | | 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 467024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8455.040 E(kin)=2849.703 temperature=198.840 | | Etotal =-11304.743 grad(E)=21.269 E(BOND)=948.058 E(ANGL)=696.707 | | E(DIHE)=697.545 E(IMPR)=67.371 E(VDW )=822.747 E(ELEC)=-15341.103 | | E(HARM)=776.408 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8403.194 E(kin)=2879.990 temperature=200.954 | | Etotal =-11283.184 grad(E)=21.531 E(BOND)=1028.546 E(ANGL)=753.882 | | E(DIHE)=683.313 E(IMPR)=75.691 E(VDW )=728.938 E(ELEC)=-15432.696 | | E(HARM)=851.841 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=22.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.707 E(kin)=58.510 temperature=4.083 | | Etotal =61.298 grad(E)=0.621 E(BOND)=105.914 E(ANGL)=46.768 | | E(DIHE)=6.971 E(IMPR)=4.240 E(VDW )=36.775 E(ELEC)=83.988 | | E(HARM)=55.197 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8562.098 E(kin)=2798.693 temperature=195.281 | | Etotal =-11360.792 grad(E)=21.242 E(BOND)=1030.598 E(ANGL)=751.211 | | E(DIHE)=673.734 E(IMPR)=77.582 E(VDW )=731.421 E(ELEC)=-15510.710 | | E(HARM)=858.536 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=22.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=402.120 E(kin)=178.474 temperature=12.453 | | Etotal =291.435 grad(E)=1.468 E(BOND)=121.396 E(ANGL)=75.831 | | E(DIHE)=9.642 E(IMPR)=4.827 E(VDW )=39.054 E(ELEC)=105.613 | | E(HARM)=186.724 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=3.344 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17299 12.74423 -20.53922 velocity [A/ps] : 0.04361 0.00482 0.00339 ang. mom. [amu A/ps] : 218776.89946-262922.28551-124028.88398 kin. ener. [Kcal/mol] : 0.55643 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: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1853 atoms have been selected out of 4808 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17299 12.74423 -20.53922 velocity [A/ps] : -0.01023 0.00830 -0.02778 ang. mom. [amu A/ps] : -27490.68421-150852.40584 71615.00016 kin. ener. [Kcal/mol] : 0.27160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17299 12.74423 -20.53922 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)=-7714.448 E(kin)=4366.703 temperature=304.690 | | Etotal =-12081.151 grad(E)=20.868 E(BOND)=948.058 E(ANGL)=696.707 | | E(DIHE)=697.545 E(IMPR)=67.371 E(VDW )=822.747 E(ELEC)=-15341.103 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5541.954 E(kin)=4122.195 temperature=287.629 | | Etotal =-9664.149 grad(E)=28.434 E(BOND)=1656.652 E(ANGL)=1162.213 | | E(DIHE)=687.412 E(IMPR)=97.647 E(VDW )=666.352 E(ELEC)=-15315.100 | | E(HARM)=1345.614 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=25.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6436.469 E(kin)=3942.312 temperature=275.078 | | Etotal =-10378.781 grad(E)=26.559 E(BOND)=1424.029 E(ANGL)=1017.820 | | E(DIHE)=688.188 E(IMPR)=87.664 E(VDW )=786.597 E(ELEC)=-15433.804 | | E(HARM)=1019.016 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=25.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=717.813 E(kin)=195.459 temperature=13.638 | | Etotal =623.862 grad(E)=1.743 E(BOND)=128.183 E(ANGL)=108.166 | | E(DIHE)=3.814 E(IMPR)=7.103 E(VDW )=69.534 E(ELEC)=119.974 | | E(HARM)=454.748 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=2.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5617.323 E(kin)=4261.484 temperature=297.348 | | Etotal =-9878.807 grad(E)=28.866 E(BOND)=1608.509 E(ANGL)=1234.704 | | E(DIHE)=683.438 E(IMPR)=93.957 E(VDW )=804.635 E(ELEC)=-15529.612 | | E(HARM)=1195.604 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=26.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5541.832 E(kin)=4316.960 temperature=301.219 | | Etotal =-9858.793 grad(E)=28.116 E(BOND)=1567.729 E(ANGL)=1143.195 | | E(DIHE)=683.900 E(IMPR)=94.084 E(VDW )=737.631 E(ELEC)=-15340.133 | | E(HARM)=1224.963 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=23.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.970 E(kin)=106.929 temperature=7.461 | | Etotal =112.865 grad(E)=0.932 E(BOND)=108.511 E(ANGL)=72.062 | | E(DIHE)=1.408 E(IMPR)=2.465 E(VDW )=49.489 E(ELEC)=105.053 | | E(HARM)=35.058 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=1.708 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5989.151 E(kin)=4129.636 temperature=288.149 | | Etotal =-10118.787 grad(E)=27.338 E(BOND)=1495.879 E(ANGL)=1080.507 | | E(DIHE)=686.044 E(IMPR)=90.874 E(VDW )=762.114 E(ELEC)=-15386.969 | | E(HARM)=1121.989 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=24.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=677.112 E(kin)=244.764 temperature=17.079 | | Etotal =518.236 grad(E)=1.600 E(BOND)=138.799 E(ANGL)=111.248 | | E(DIHE)=3.586 E(IMPR)=6.210 E(VDW )=65.127 E(ELEC)=122.100 | | E(HARM)=338.550 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=2.569 | | 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 468031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5572.668 E(kin)=4262.478 temperature=297.418 | | Etotal =-9835.146 grad(E)=27.864 E(BOND)=1480.124 E(ANGL)=1170.586 | | E(DIHE)=688.725 E(IMPR)=87.641 E(VDW )=792.099 E(ELEC)=-15299.227 | | E(HARM)=1215.521 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=18.819 | | 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)=-5636.131 E(kin)=4290.639 temperature=299.383 | | Etotal =-9926.770 grad(E)=27.891 E(BOND)=1533.706 E(ANGL)=1108.498 | | E(DIHE)=682.470 E(IMPR)=86.933 E(VDW )=798.592 E(ELEC)=-15339.936 | | E(HARM)=1172.362 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=25.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.766 E(kin)=83.320 temperature=5.814 | | Etotal =89.796 grad(E)=0.752 E(BOND)=91.598 E(ANGL)=56.907 | | E(DIHE)=3.189 E(IMPR)=4.272 E(VDW )=9.639 E(ELEC)=76.774 | | E(HARM)=29.523 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=6.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5871.477 E(kin)=4183.304 temperature=291.893 | | Etotal =-10054.781 grad(E)=27.522 E(BOND)=1508.488 E(ANGL)=1089.837 | | E(DIHE)=684.853 E(IMPR)=89.560 E(VDW )=774.273 E(ELEC)=-15371.291 | | E(HARM)=1138.780 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=24.671 | | E(COUP)=0.000 E(CARB)=0.000 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)=577.602 E(kin)=219.121 temperature=15.289 | | Etotal =435.806 grad(E)=1.401 E(BOND)=126.326 E(ANGL)=97.490 | | E(DIHE)=3.847 E(IMPR)=5.937 E(VDW )=56.164 E(ELEC)=111.334 | | E(HARM)=277.966 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5642.180 E(kin)=4413.463 temperature=307.953 | | Etotal =-10055.644 grad(E)=26.854 E(BOND)=1445.185 E(ANGL)=1092.450 | | E(DIHE)=700.633 E(IMPR)=79.304 E(VDW )=778.760 E(ELEC)=-15261.590 | | E(HARM)=1080.344 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5603.300 E(kin)=4314.677 temperature=301.060 | | Etotal =-9917.977 grad(E)=27.889 E(BOND)=1526.431 E(ANGL)=1118.659 | | E(DIHE)=694.785 E(IMPR)=82.635 E(VDW )=749.340 E(ELEC)=-15309.755 | | E(HARM)=1187.326 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=25.835 | | 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)=22.952 E(kin)=62.264 temperature=4.345 | | Etotal =64.516 grad(E)=0.562 E(BOND)=101.723 E(ANGL)=48.663 | | E(DIHE)=5.708 E(IMPR)=2.933 E(VDW )=22.334 E(ELEC)=80.314 | | E(HARM)=48.785 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5804.433 E(kin)=4216.147 temperature=294.185 | | Etotal =-10020.580 grad(E)=27.614 E(BOND)=1512.973 E(ANGL)=1097.043 | | E(DIHE)=687.336 E(IMPR)=87.829 E(VDW )=768.040 E(ELEC)=-15355.907 | | E(HARM)=1150.917 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=24.962 | | 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)=513.648 E(kin)=200.539 temperature=13.993 | | Etotal =383.399 grad(E)=1.256 E(BOND)=120.896 E(ANGL)=88.747 | | E(DIHE)=6.144 E(IMPR)=6.130 E(VDW )=51.059 E(ELEC)=107.792 | | E(HARM)=242.870 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17621 12.73797 -20.53722 velocity [A/ps] : 0.00365 -0.00203 -0.04075 ang. mom. [amu A/ps] : 61750.66867 -24650.22269 -46181.80497 kin. ener. [Kcal/mol] : 0.48196 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: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1853 atoms have been selected out of 4808 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17621 12.73797 -20.53722 velocity [A/ps] : 0.03764 0.00445 0.04330 ang. mom. [amu A/ps] :-254199.73579-149504.23324 206436.69605 kin. ener. [Kcal/mol] : 0.95128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17621 12.73797 -20.53722 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)=-5423.124 E(kin)=5712.864 temperature=398.619 | | Etotal =-11135.988 grad(E)=26.378 E(BOND)=1445.185 E(ANGL)=1092.450 | | E(DIHE)=700.633 E(IMPR)=79.304 E(VDW )=778.760 E(ELEC)=-15261.590 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2709.076 E(kin)=5600.172 temperature=390.756 | | Etotal =-8309.249 grad(E)=33.778 E(BOND)=2107.870 E(ANGL)=1555.306 | | E(DIHE)=683.505 E(IMPR)=100.157 E(VDW )=629.801 E(ELEC)=-15106.780 | | E(HARM)=1681.380 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=26.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3818.639 E(kin)=5289.456 temperature=369.076 | | Etotal =-9108.095 grad(E)=31.844 E(BOND)=1909.657 E(ANGL)=1385.666 | | E(DIHE)=689.076 E(IMPR)=89.850 E(VDW )=721.493 E(ELEC)=-15246.708 | | E(HARM)=1304.863 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=29.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=897.022 E(kin)=235.610 temperature=16.440 | | Etotal =773.559 grad(E)=1.788 E(BOND)=153.191 E(ANGL)=113.128 | | E(DIHE)=5.959 E(IMPR)=5.143 E(VDW )=73.629 E(ELEC)=112.939 | | E(HARM)=591.943 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2776.723 E(kin)=5617.040 temperature=391.933 | | Etotal =-8393.763 grad(E)=34.429 E(BOND)=2145.933 E(ANGL)=1568.904 | | E(DIHE)=682.379 E(IMPR)=92.601 E(VDW )=836.522 E(ELEC)=-15299.559 | | E(HARM)=1538.105 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=34.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2758.907 E(kin)=5746.069 temperature=400.936 | | Etotal =-8504.976 grad(E)=33.425 E(BOND)=2069.443 E(ANGL)=1500.345 | | E(DIHE)=679.432 E(IMPR)=94.339 E(VDW )=753.926 E(ELEC)=-15142.192 | | E(HARM)=1501.561 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=28.866 | | 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)=41.438 E(kin)=94.316 temperature=6.581 | | Etotal =97.397 grad(E)=0.836 E(BOND)=85.970 E(ANGL)=74.332 | | E(DIHE)=2.156 E(IMPR)=2.425 E(VDW )=60.584 E(ELEC)=88.346 | | E(HARM)=53.459 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=3.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3288.773 E(kin)=5517.763 temperature=385.006 | | Etotal =-8806.536 grad(E)=32.635 E(BOND)=1989.550 E(ANGL)=1443.005 | | E(DIHE)=684.254 E(IMPR)=92.095 E(VDW )=737.709 E(ELEC)=-15194.450 | | E(HARM)=1403.212 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=29.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=827.007 E(kin)=290.392 temperature=20.262 | | Etotal =628.393 grad(E)=1.604 E(BOND)=147.689 E(ANGL)=111.577 | | E(DIHE)=6.583 E(IMPR)=4.605 E(VDW )=69.345 E(ELEC)=114.066 | | E(HARM)=431.625 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=4.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2784.105 E(kin)=5766.229 temperature=402.343 | | Etotal =-8550.334 grad(E)=33.179 E(BOND)=1997.572 E(ANGL)=1499.346 | | E(DIHE)=677.091 E(IMPR)=95.573 E(VDW )=686.115 E(ELEC)=-15017.458 | | E(HARM)=1468.877 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=29.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.550 E(kin)=5735.607 temperature=400.206 | | Etotal =-8523.157 grad(E)=33.314 E(BOND)=2060.144 E(ANGL)=1492.954 | | E(DIHE)=679.023 E(IMPR)=94.747 E(VDW )=753.556 E(ELEC)=-15132.507 | | E(HARM)=1492.398 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=28.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.417 E(kin)=79.185 temperature=5.525 | | Etotal =83.064 grad(E)=0.690 E(BOND)=74.395 E(ANGL)=65.253 | | E(DIHE)=4.244 E(IMPR)=3.566 E(VDW )=68.249 E(ELEC)=83.701 | | E(HARM)=32.665 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3121.699 E(kin)=5590.377 temperature=390.073 | | Etotal =-8712.076 grad(E)=32.861 E(BOND)=2013.081 E(ANGL)=1459.655 | | E(DIHE)=682.510 E(IMPR)=92.979 E(VDW )=742.991 E(ELEC)=-15173.802 | | E(HARM)=1432.941 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=28.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=715.638 E(kin)=262.401 temperature=18.309 | | Etotal =532.350 grad(E)=1.406 E(BOND)=132.264 E(ANGL)=101.358 | | E(DIHE)=6.401 E(IMPR)=4.465 E(VDW )=69.385 E(ELEC)=108.913 | | E(HARM)=355.420 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=4.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2841.350 E(kin)=5888.673 temperature=410.887 | | Etotal =-8730.023 grad(E)=32.471 E(BOND)=1956.368 E(ANGL)=1369.598 | | E(DIHE)=692.753 E(IMPR)=87.531 E(VDW )=798.719 E(ELEC)=-15028.160 | | E(HARM)=1342.209 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=37.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2773.039 E(kin)=5745.385 temperature=400.889 | | Etotal =-8518.423 grad(E)=33.331 E(BOND)=2047.745 E(ANGL)=1492.241 | | E(DIHE)=683.547 E(IMPR)=92.056 E(VDW )=747.422 E(ELEC)=-15099.298 | | E(HARM)=1478.100 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=31.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.656 E(kin)=72.465 temperature=5.056 | | Etotal =82.064 grad(E)=0.470 E(BOND)=84.070 E(ANGL)=49.455 | | E(DIHE)=4.435 E(IMPR)=2.784 E(VDW )=24.055 E(ELEC)=60.696 | | E(HARM)=60.849 E(CDIH)=2.413 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3034.534 E(kin)=5629.129 temperature=392.777 | | Etotal =-8663.663 grad(E)=32.979 E(BOND)=2021.747 E(ANGL)=1467.801 | | E(DIHE)=682.770 E(IMPR)=92.748 E(VDW )=744.099 E(ELEC)=-15155.176 | | E(HARM)=1444.230 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=638.069 E(kin)=239.705 temperature=16.726 | | Etotal =470.386 grad(E)=1.256 E(BOND)=122.933 E(ANGL)=92.280 | | E(DIHE)=5.987 E(IMPR)=4.129 E(VDW )=61.311 E(ELEC)=104.203 | | E(HARM)=309.920 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.18144 12.73697 -20.54123 velocity [A/ps] : 0.04852 0.01587 0.00758 ang. mom. [amu A/ps] : 13314.80108 62807.75575-209879.34535 kin. ener. [Kcal/mol] : 0.76516 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: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1853 atoms have been selected out of 4808 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.18144 12.73697 -20.54123 velocity [A/ps] : -0.04942 0.03307 -0.00013 ang. mom. [amu A/ps] : -11581.38888 -16992.61695 248696.63995 kin. ener. [Kcal/mol] : 1.01587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.18144 12.73697 -20.54123 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)=-2963.003 E(kin)=7109.229 temperature=496.052 | | Etotal =-10072.232 grad(E)=32.008 E(BOND)=1956.368 E(ANGL)=1369.598 | | E(DIHE)=692.753 E(IMPR)=87.531 E(VDW )=798.719 E(ELEC)=-15028.160 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=37.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=150.325 E(kin)=7012.275 temperature=489.287 | | Etotal =-6861.950 grad(E)=38.100 E(BOND)=2608.955 E(ANGL)=1749.715 | | E(DIHE)=682.057 E(IMPR)=115.408 E(VDW )=570.949 E(ELEC)=-14647.110 | | E(HARM)=2019.027 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=31.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1200.033 E(kin)=6654.327 temperature=464.311 | | Etotal =-7854.360 grad(E)=35.927 E(BOND)=2368.114 E(ANGL)=1670.267 | | E(DIHE)=684.011 E(IMPR)=95.570 E(VDW )=761.298 E(ELEC)=-14961.899 | | E(HARM)=1481.509 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=36.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1038.951 E(kin)=237.483 temperature=16.571 | | Etotal =930.533 grad(E)=1.432 E(BOND)=165.854 E(ANGL)=106.601 | | E(DIHE)=4.074 E(IMPR)=8.126 E(VDW )=108.360 E(ELEC)=154.128 | | E(HARM)=676.184 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=116.798 E(kin)=7052.913 temperature=492.122 | | Etotal =-6936.115 grad(E)=38.522 E(BOND)=2641.988 E(ANGL)=1845.897 | | E(DIHE)=677.213 E(IMPR)=114.400 E(VDW )=835.272 E(ELEC)=-14873.018 | | E(HARM)=1782.959 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=24.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=185.762 E(kin)=7173.972 temperature=500.569 | | Etotal =-6988.210 grad(E)=37.778 E(BOND)=2586.353 E(ANGL)=1821.978 | | E(DIHE)=679.255 E(IMPR)=116.151 E(VDW )=680.080 E(ELEC)=-14712.152 | | E(HARM)=1794.859 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=32.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.288 E(kin)=85.047 temperature=5.934 | | Etotal =101.676 grad(E)=0.483 E(BOND)=93.150 E(ANGL)=51.452 | | E(DIHE)=3.543 E(IMPR)=2.898 E(VDW )=102.347 E(ELEC)=107.128 | | E(HARM)=91.755 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=6.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-507.136 E(kin)=6914.149 temperature=482.440 | | Etotal =-7421.285 grad(E)=36.853 E(BOND)=2477.234 E(ANGL)=1746.123 | | E(DIHE)=681.633 E(IMPR)=105.861 E(VDW )=720.689 E(ELEC)=-14837.026 | | E(HARM)=1638.184 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=34.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1010.700 E(kin)=315.156 temperature=21.990 | | Etotal =790.992 grad(E)=1.414 E(BOND)=173.203 E(ANGL)=112.958 | | E(DIHE)=4.498 E(IMPR)=11.962 E(VDW )=112.949 E(ELEC)=182.234 | | E(HARM)=507.315 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=6.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=174.790 E(kin)=7092.767 temperature=494.903 | | Etotal =-6917.976 grad(E)=37.834 E(BOND)=2513.305 E(ANGL)=1916.495 | | E(DIHE)=672.737 E(IMPR)=112.666 E(VDW )=706.831 E(ELEC)=-14663.782 | | E(HARM)=1774.291 E(CDIH)=17.557 E(NCS )=0.000 E(NOE )=31.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=109.360 E(kin)=7155.520 temperature=499.282 | | Etotal =-7046.159 grad(E)=37.606 E(BOND)=2552.259 E(ANGL)=1841.790 | | E(DIHE)=672.784 E(IMPR)=106.185 E(VDW )=770.157 E(ELEC)=-14794.081 | | E(HARM)=1759.338 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=34.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.697 E(kin)=82.186 temperature=5.735 | | Etotal =92.769 grad(E)=0.650 E(BOND)=71.416 E(ANGL)=58.978 | | E(DIHE)=2.580 E(IMPR)=6.057 E(VDW )=34.256 E(ELEC)=89.020 | | E(HARM)=28.207 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=2.413 | | E(COUP)=0.000 E(CARB)=0.000 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)=-301.637 E(kin)=6994.606 temperature=488.054 | | Etotal =-7296.243 grad(E)=37.104 E(BOND)=2502.242 E(ANGL)=1778.012 | | E(DIHE)=678.683 E(IMPR)=105.969 E(VDW )=737.178 E(ELEC)=-14822.711 | | E(HARM)=1678.568 E(CDIH)=11.342 E(NCS )=0.000 E(NOE )=34.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=875.140 E(kin)=285.331 temperature=19.909 | | Etotal =671.753 grad(E)=1.264 E(BOND)=151.494 E(ANGL)=108.165 | | E(DIHE)=5.754 E(IMPR)=10.376 E(VDW )=97.159 E(ELEC)=158.717 | | E(HARM)=418.457 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=5.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=53.436 E(kin)=7305.803 temperature=509.768 | | Etotal =-7252.367 grad(E)=36.952 E(BOND)=2484.623 E(ANGL)=1808.003 | | E(DIHE)=697.927 E(IMPR)=109.518 E(VDW )=751.889 E(ELEC)=-14796.460 | | E(HARM)=1635.954 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=42.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=136.238 E(kin)=7190.567 temperature=501.727 | | Etotal =-7054.329 grad(E)=37.644 E(BOND)=2549.859 E(ANGL)=1840.837 | | E(DIHE)=679.148 E(IMPR)=108.503 E(VDW )=714.322 E(ELEC)=-14748.862 | | E(HARM)=1757.851 E(CDIH)=12.969 E(NCS )=0.000 E(NOE )=31.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.136 E(kin)=56.323 temperature=3.930 | | Etotal =74.985 grad(E)=0.381 E(BOND)=72.086 E(ANGL)=56.389 | | E(DIHE)=6.612 E(IMPR)=4.898 E(VDW )=37.849 E(ELEC)=72.665 | | E(HARM)=43.411 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-192.168 E(kin)=7043.596 temperature=491.472 | | Etotal =-7235.765 grad(E)=37.239 E(BOND)=2514.146 E(ANGL)=1793.718 | | E(DIHE)=678.799 E(IMPR)=106.602 E(VDW )=731.464 E(ELEC)=-14804.249 | | E(HARM)=1698.389 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=33.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=781.535 E(kin)=262.780 temperature=18.336 | | Etotal =592.299 grad(E)=1.136 E(BOND)=137.612 E(ANGL)=101.537 | | E(DIHE)=5.983 E(IMPR)=9.378 E(VDW )=86.810 E(ELEC)=145.725 | | E(HARM)=364.663 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.03372 -0.03089 -0.04191 ang. mom. [amu A/ps] : 19470.04784 255112.45107-121777.54431 kin. ener. [Kcal/mol] : 1.10544 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: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4808 SELRPN: 0 atoms have been selected out of 4808 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.07306 -0.00065 -0.01462 ang. mom. [amu A/ps] :-103209.44681 -75792.41739 -38989.30385 kin. ener. [Kcal/mol] : 1.59505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 12217 exclusions, 4145 interactions(1-4) and 8072 GB exclusions NBONDS: found 467828 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)=-355.459 E(kin)=7137.007 temperature=497.990 | | Etotal =-7492.466 grad(E)=36.588 E(BOND)=2484.623 E(ANGL)=1808.003 | | E(DIHE)=2093.782 E(IMPR)=109.518 E(VDW )=751.889 E(ELEC)=-14796.460 | | E(HARM)=0.000 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=42.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-525.551 E(kin)=7281.399 temperature=508.065 | | Etotal =-7806.950 grad(E)=36.185 E(BOND)=2374.740 E(ANGL)=2021.852 | | E(DIHE)=1715.343 E(IMPR)=137.393 E(VDW )=713.967 E(ELEC)=-14827.149 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=45.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-367.113 E(kin)=7188.568 temperature=501.588 | | Etotal =-7555.681 grad(E)=36.740 E(BOND)=2422.365 E(ANGL)=2013.418 | | E(DIHE)=1845.635 E(IMPR)=130.933 E(VDW )=821.011 E(ELEC)=-14839.708 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=36.590 | | 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 50 steps ----------------------- | E(kin)+E(total)=67.568 E(kin)=83.015 temperature=5.792 | | Etotal =115.585 grad(E)=0.351 E(BOND)=63.613 E(ANGL)=71.737 | | E(DIHE)=95.586 E(IMPR)=9.774 E(VDW )=46.455 E(ELEC)=41.699 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=3.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-879.290 E(kin)=7242.849 temperature=505.375 | | Etotal =-8122.140 grad(E)=36.302 E(BOND)=2311.316 E(ANGL)=2039.036 | | E(DIHE)=1680.156 E(IMPR)=159.170 E(VDW )=551.056 E(ELEC)=-14949.184 | | E(HARM)=0.000 E(CDIH)=18.789 E(NCS )=0.000 E(NOE )=67.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-730.206 E(kin)=7210.978 temperature=503.152 | | Etotal =-7941.183 grad(E)=36.363 E(BOND)=2360.729 E(ANGL)=2084.468 | | E(DIHE)=1650.739 E(IMPR)=149.922 E(VDW )=565.407 E(ELEC)=-14826.271 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=59.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.436 E(kin)=70.555 temperature=4.923 | | Etotal =127.003 grad(E)=0.282 E(BOND)=76.426 E(ANGL)=38.073 | | E(DIHE)=26.329 E(IMPR)=7.976 E(VDW )=58.477 E(ELEC)=83.659 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-548.659 E(kin)=7199.773 temperature=502.370 | | Etotal =-7748.432 grad(E)=36.552 E(BOND)=2391.547 E(ANGL)=2048.943 | | E(DIHE)=1748.187 E(IMPR)=140.427 E(VDW )=693.209 E(ELEC)=-14832.989 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=47.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.561 E(kin)=77.848 temperature=5.432 | | Etotal =227.811 grad(E)=0.370 E(BOND)=76.769 E(ANGL)=67.527 | | E(DIHE)=120.046 E(IMPR)=13.028 E(VDW )=138.283 E(ELEC)=66.437 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=12.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1017.089 E(kin)=7221.870 temperature=503.912 | | Etotal =-8238.958 grad(E)=36.301 E(BOND)=2296.771 E(ANGL)=2093.465 | | E(DIHE)=1619.228 E(IMPR)=170.482 E(VDW )=539.281 E(ELEC)=-15026.132 | | E(HARM)=0.000 E(CDIH)=20.635 E(NCS )=0.000 E(NOE )=47.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-986.115 E(kin)=7182.858 temperature=501.189 | | Etotal =-8168.973 grad(E)=36.051 E(BOND)=2323.354 E(ANGL)=2082.658 | | E(DIHE)=1636.087 E(IMPR)=163.213 E(VDW )=545.440 E(ELEC)=-14986.392 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=52.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.322 E(kin)=67.249 temperature=4.692 | | Etotal =69.198 grad(E)=0.419 E(BOND)=60.805 E(ANGL)=41.359 | | E(DIHE)=15.492 E(IMPR)=7.541 E(VDW )=23.803 E(ELEC)=58.517 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-694.478 E(kin)=7194.135 temperature=501.976 | | Etotal =-7888.612 grad(E)=36.385 E(BOND)=2368.816 E(ANGL)=2060.182 | | E(DIHE)=1710.820 E(IMPR)=148.022 E(VDW )=643.953 E(ELEC)=-14884.123 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=49.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=266.713 E(kin)=74.908 temperature=5.227 | | Etotal =274.765 grad(E)=0.454 E(BOND)=78.707 E(ANGL)=62.151 | | E(DIHE)=111.713 E(IMPR)=15.731 E(VDW )=133.377 E(ELEC)=96.506 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1363.124 E(kin)=7210.512 temperature=503.119 | | Etotal =-8573.635 grad(E)=35.563 E(BOND)=2247.296 E(ANGL)=2082.335 | | E(DIHE)=1587.025 E(IMPR)=164.753 E(VDW )=560.426 E(ELEC)=-15291.980 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=59.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1204.202 E(kin)=7208.568 temperature=502.983 | | Etotal =-8412.770 grad(E)=35.727 E(BOND)=2288.223 E(ANGL)=2097.360 | | E(DIHE)=1604.200 E(IMPR)=163.996 E(VDW )=582.109 E(ELEC)=-15211.475 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=48.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.738 E(kin)=68.340 temperature=4.768 | | Etotal =96.026 grad(E)=0.366 E(BOND)=58.707 E(ANGL)=32.494 | | E(DIHE)=14.561 E(IMPR)=3.755 E(VDW )=41.430 E(ELEC)=69.479 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=6.742 | | 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)=-821.909 E(kin)=7197.743 temperature=502.228 | | Etotal =-8019.652 grad(E)=36.220 E(BOND)=2348.668 E(ANGL)=2069.476 | | E(DIHE)=1684.165 E(IMPR)=152.016 E(VDW )=628.492 E(ELEC)=-14965.961 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=49.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=321.544 E(kin)=73.587 temperature=5.135 | | Etotal =332.326 grad(E)=0.519 E(BOND)=82.010 E(ANGL)=58.482 | | E(DIHE)=107.445 E(IMPR)=15.394 E(VDW )=120.367 E(ELEC)=168.179 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=9.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1443.919 E(kin)=7116.154 temperature=496.535 | | Etotal =-8560.072 grad(E)=35.845 E(BOND)=2326.499 E(ANGL)=2103.187 | | E(DIHE)=1559.419 E(IMPR)=176.950 E(VDW )=671.563 E(ELEC)=-15472.316 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=61.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1383.221 E(kin)=7172.142 temperature=500.442 | | Etotal =-8555.363 grad(E)=35.616 E(BOND)=2287.507 E(ANGL)=2104.380 | | E(DIHE)=1564.636 E(IMPR)=166.919 E(VDW )=620.875 E(ELEC)=-15377.420 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=61.084 | | 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)=35.548 E(kin)=53.394 temperature=3.726 | | Etotal =62.535 grad(E)=0.207 E(BOND)=51.229 E(ANGL)=37.920 | | E(DIHE)=15.350 E(IMPR)=4.097 E(VDW )=71.757 E(ELEC)=93.243 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-934.171 E(kin)=7192.623 temperature=501.871 | | Etotal =-8126.794 grad(E)=36.099 E(BOND)=2336.435 E(ANGL)=2076.457 | | E(DIHE)=1660.259 E(IMPR)=154.997 E(VDW )=626.968 E(ELEC)=-15048.253 | | E(HARM)=0.000 E(CDIH)=14.876 E(NCS )=0.000 E(NOE )=51.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=365.208 E(kin)=70.761 temperature=4.937 | | Etotal =367.495 grad(E)=0.531 E(BOND)=80.647 E(ANGL)=56.733 | | E(DIHE)=107.558 E(IMPR)=15.115 E(VDW )=112.382 E(ELEC)=226.835 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=10.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1631.435 E(kin)=7209.089 temperature=503.020 | | Etotal =-8840.524 grad(E)=35.438 E(BOND)=2258.471 E(ANGL)=2035.159 | | E(DIHE)=1554.791 E(IMPR)=156.252 E(VDW )=531.059 E(ELEC)=-15443.047 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=53.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1496.005 E(kin)=7191.719 temperature=501.808 | | Etotal =-8687.723 grad(E)=35.556 E(BOND)=2275.496 E(ANGL)=2050.932 | | E(DIHE)=1565.828 E(IMPR)=163.838 E(VDW )=604.922 E(ELEC)=-15420.286 | | E(HARM)=0.000 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=52.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.801 E(kin)=56.897 temperature=3.970 | | Etotal =80.719 grad(E)=0.310 E(BOND)=46.106 E(ANGL)=27.819 | | E(DIHE)=10.144 E(IMPR)=6.892 E(VDW )=37.699 E(ELEC)=41.403 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=6.801 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1027.810 E(kin)=7192.472 temperature=501.860 | | Etotal =-8220.282 grad(E)=36.009 E(BOND)=2326.279 E(ANGL)=2072.203 | | E(DIHE)=1644.521 E(IMPR)=156.470 E(VDW )=623.294 E(ELEC)=-15110.259 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=51.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=394.038 E(kin)=68.646 temperature=4.790 | | Etotal =396.648 grad(E)=0.540 E(BOND)=79.309 E(ANGL)=53.867 | | E(DIHE)=104.385 E(IMPR)=14.463 E(VDW )=104.063 E(ELEC)=249.775 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=10.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1807.982 E(kin)=7143.742 temperature=498.460 | | Etotal =-8951.724 grad(E)=35.632 E(BOND)=2259.965 E(ANGL)=2080.579 | | E(DIHE)=1518.359 E(IMPR)=168.634 E(VDW )=560.136 E(ELEC)=-15604.008 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=54.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1749.627 E(kin)=7186.249 temperature=501.426 | | Etotal =-8935.876 grad(E)=35.299 E(BOND)=2248.613 E(ANGL)=2015.408 | | E(DIHE)=1546.889 E(IMPR)=160.683 E(VDW )=570.622 E(ELEC)=-15561.569 | | E(HARM)=0.000 E(CDIH)=17.389 E(NCS )=0.000 E(NOE )=66.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.519 E(kin)=41.933 temperature=2.926 | | Etotal =62.374 grad(E)=0.313 E(BOND)=40.140 E(ANGL)=43.467 | | E(DIHE)=22.927 E(IMPR)=3.634 E(VDW )=27.417 E(ELEC)=56.817 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=7.640 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1130.927 E(kin)=7191.583 temperature=501.798 | | Etotal =-8322.510 grad(E)=35.907 E(BOND)=2315.184 E(ANGL)=2064.089 | | E(DIHE)=1630.573 E(IMPR)=157.072 E(VDW )=615.769 E(ELEC)=-15174.732 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=53.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=444.230 E(kin)=65.536 temperature=4.573 | | Etotal =445.099 grad(E)=0.571 E(BOND)=79.751 E(ANGL)=56.143 | | E(DIHE)=102.868 E(IMPR)=13.541 E(VDW )=98.637 E(ELEC)=280.850 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=11.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1806.681 E(kin)=7210.007 temperature=503.084 | | Etotal =-9016.689 grad(E)=34.969 E(BOND)=2273.440 E(ANGL)=2022.726 | | E(DIHE)=1517.775 E(IMPR)=181.630 E(VDW )=614.201 E(ELEC)=-15712.707 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=65.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.435 E(kin)=7167.296 temperature=500.104 | | Etotal =-9019.732 grad(E)=35.048 E(BOND)=2223.603 E(ANGL)=2083.173 | | E(DIHE)=1513.622 E(IMPR)=173.087 E(VDW )=574.483 E(ELEC)=-15664.170 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=58.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.223 E(kin)=57.226 temperature=3.993 | | Etotal =62.069 grad(E)=0.389 E(BOND)=43.064 E(ANGL)=42.679 | | E(DIHE)=6.806 E(IMPR)=8.180 E(VDW )=37.878 E(ELEC)=44.574 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=5.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1221.115 E(kin)=7188.547 temperature=501.586 | | Etotal =-8409.663 grad(E)=35.800 E(BOND)=2303.736 E(ANGL)=2066.475 | | E(DIHE)=1615.954 E(IMPR)=159.074 E(VDW )=610.609 E(ELEC)=-15235.911 | | E(HARM)=0.000 E(CDIH)=16.074 E(NCS )=0.000 E(NOE )=54.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=479.288 E(kin)=65.054 temperature=4.539 | | Etotal =476.445 grad(E)=0.621 E(BOND)=81.941 E(ANGL)=55.005 | | E(DIHE)=103.735 E(IMPR)=14.030 E(VDW )=94.228 E(ELEC)=308.976 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=10.643 | | 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 503690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1977.429 E(kin)=7214.026 temperature=503.364 | | Etotal =-9191.456 grad(E)=34.740 E(BOND)=2206.934 E(ANGL)=2017.199 | | E(DIHE)=1576.001 E(IMPR)=171.540 E(VDW )=641.381 E(ELEC)=-15874.192 | | E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=58.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.624 E(kin)=7185.746 temperature=501.391 | | Etotal =-9071.370 grad(E)=35.039 E(BOND)=2232.481 E(ANGL)=2051.173 | | E(DIHE)=1537.700 E(IMPR)=178.936 E(VDW )=604.140 E(ELEC)=-15759.314 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=66.836 | | 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)=41.902 E(kin)=55.408 temperature=3.866 | | Etotal =70.843 grad(E)=0.361 E(BOND)=40.010 E(ANGL)=34.248 | | E(DIHE)=20.230 E(IMPR)=7.377 E(VDW )=17.258 E(ELEC)=59.273 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=7.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1294.950 E(kin)=7188.236 temperature=501.565 | | Etotal =-8483.186 grad(E)=35.715 E(BOND)=2295.819 E(ANGL)=2064.775 | | E(DIHE)=1607.259 E(IMPR)=161.281 E(VDW )=609.890 E(ELEC)=-15294.067 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=55.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=497.996 E(kin)=64.060 temperature=4.470 | | Etotal =495.561 grad(E)=0.643 E(BOND)=81.533 E(ANGL)=53.318 | | E(DIHE)=101.072 E(IMPR)=14.832 E(VDW )=89.048 E(ELEC)=335.121 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=11.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2117.777 E(kin)=7051.686 temperature=492.037 | | Etotal =-9169.463 grad(E)=35.178 E(BOND)=2277.843 E(ANGL)=2002.775 | | E(DIHE)=1531.953 E(IMPR)=168.660 E(VDW )=566.737 E(ELEC)=-15774.495 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=46.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.412 E(kin)=7179.692 temperature=500.969 | | Etotal =-9277.104 grad(E)=34.871 E(BOND)=2210.202 E(ANGL)=2006.529 | | E(DIHE)=1547.333 E(IMPR)=169.239 E(VDW )=604.376 E(ELEC)=-15880.401 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=49.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.065 E(kin)=57.396 temperature=4.005 | | Etotal =81.464 grad(E)=0.222 E(BOND)=41.213 E(ANGL)=40.060 | | E(DIHE)=17.856 E(IMPR)=7.584 E(VDW )=44.841 E(ELEC)=69.530 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=8.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1375.196 E(kin)=7187.381 temperature=501.505 | | Etotal =-8562.577 grad(E)=35.631 E(BOND)=2287.257 E(ANGL)=2058.950 | | E(DIHE)=1601.267 E(IMPR)=162.076 E(VDW )=609.339 E(ELEC)=-15352.701 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=55.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=530.786 E(kin)=63.477 temperature=4.429 | | Etotal =527.649 grad(E)=0.665 E(BOND)=82.537 E(ANGL)=54.994 | | E(DIHE)=97.719 E(IMPR)=14.472 E(VDW )=85.676 E(ELEC)=364.005 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=11.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2076.184 E(kin)=7071.921 temperature=493.449 | | Etotal =-9148.106 grad(E)=35.325 E(BOND)=2263.954 E(ANGL)=2075.708 | | E(DIHE)=1559.591 E(IMPR)=164.619 E(VDW )=546.566 E(ELEC)=-15838.447 | | E(HARM)=0.000 E(CDIH)=17.454 E(NCS )=0.000 E(NOE )=62.450 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.132 E(kin)=7162.269 temperature=499.753 | | Etotal =-9231.402 grad(E)=34.906 E(BOND)=2203.823 E(ANGL)=2022.890 | | E(DIHE)=1551.577 E(IMPR)=181.143 E(VDW )=559.091 E(ELEC)=-15810.587 | | E(HARM)=0.000 E(CDIH)=13.309 E(NCS )=0.000 E(NOE )=47.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.928 E(kin)=40.757 temperature=2.844 | | Etotal =43.601 grad(E)=0.247 E(BOND)=40.500 E(ANGL)=27.291 | | E(DIHE)=9.072 E(IMPR)=7.771 E(VDW )=39.528 E(ELEC)=48.831 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=11.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1438.281 E(kin)=7185.099 temperature=501.346 | | Etotal =-8623.380 grad(E)=35.565 E(BOND)=2279.672 E(ANGL)=2055.672 | | E(DIHE)=1596.750 E(IMPR)=163.810 E(VDW )=604.771 E(ELEC)=-15394.327 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=54.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=544.028 E(kin)=62.178 temperature=4.339 | | Etotal =538.744 grad(E)=0.671 E(BOND)=83.172 E(ANGL)=54.080 | | E(DIHE)=94.300 E(IMPR)=15.031 E(VDW )=83.808 E(ELEC)=371.481 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=11.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2145.266 E(kin)=7121.233 temperature=496.890 | | Etotal =-9266.499 grad(E)=34.948 E(BOND)=2241.488 E(ANGL)=2008.009 | | E(DIHE)=1543.350 E(IMPR)=180.623 E(VDW )=605.204 E(ELEC)=-15911.720 | | E(HARM)=0.000 E(CDIH)=23.053 E(NCS )=0.000 E(NOE )=43.493 | | 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)=-2094.081 E(kin)=7174.790 temperature=500.627 | | Etotal =-9268.870 grad(E)=34.895 E(BOND)=2204.912 E(ANGL)=2037.088 | | E(DIHE)=1548.446 E(IMPR)=175.378 E(VDW )=556.329 E(ELEC)=-15858.733 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=51.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.021 E(kin)=37.917 temperature=2.646 | | Etotal =44.704 grad(E)=0.260 E(BOND)=34.664 E(ANGL)=25.173 | | E(DIHE)=5.771 E(IMPR)=6.020 E(VDW )=20.998 E(ELEC)=32.027 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=8.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1492.931 E(kin)=7184.239 temperature=501.286 | | Etotal =-8677.171 grad(E)=35.509 E(BOND)=2273.442 E(ANGL)=2054.123 | | E(DIHE)=1592.724 E(IMPR)=164.774 E(VDW )=600.734 E(ELEC)=-15433.027 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=54.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=551.550 E(kin)=60.596 temperature=4.228 | | Etotal =545.942 grad(E)=0.673 E(BOND)=82.874 E(ANGL)=52.536 | | E(DIHE)=91.282 E(IMPR)=14.844 E(VDW )=81.575 E(ELEC)=378.232 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=11.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2280.880 E(kin)=7176.718 temperature=500.761 | | Etotal =-9457.598 grad(E)=34.685 E(BOND)=2166.339 E(ANGL)=2088.067 | | E(DIHE)=1513.769 E(IMPR)=182.955 E(VDW )=658.042 E(ELEC)=-16121.733 | | E(HARM)=0.000 E(CDIH)=15.306 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.366 E(kin)=7184.283 temperature=501.289 | | Etotal =-9409.649 grad(E)=34.700 E(BOND)=2187.513 E(ANGL)=2054.906 | | E(DIHE)=1525.980 E(IMPR)=183.471 E(VDW )=623.237 E(ELEC)=-16049.549 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=50.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.397 E(kin)=44.535 temperature=3.107 | | Etotal =71.903 grad(E)=0.248 E(BOND)=45.620 E(ANGL)=27.462 | | E(DIHE)=8.643 E(IMPR)=5.711 E(VDW )=24.921 E(ELEC)=78.454 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1549.272 E(kin)=7184.243 temperature=501.286 | | Etotal =-8733.515 grad(E)=35.447 E(BOND)=2266.832 E(ANGL)=2054.183 | | E(DIHE)=1587.590 E(IMPR)=166.212 E(VDW )=602.465 E(ELEC)=-15480.452 | | E(HARM)=0.000 E(CDIH)=15.811 E(NCS )=0.000 E(NOE )=53.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=564.994 E(kin)=59.515 temperature=4.153 | | Etotal =560.017 grad(E)=0.685 E(BOND)=83.811 E(ANGL)=51.047 | | E(DIHE)=89.519 E(IMPR)=15.190 E(VDW )=78.907 E(ELEC)=399.396 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=10.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2418.131 E(kin)=7229.107 temperature=504.417 | | Etotal =-9647.237 grad(E)=34.282 E(BOND)=2112.666 E(ANGL)=2027.564 | | E(DIHE)=1504.091 E(IMPR)=168.591 E(VDW )=546.477 E(ELEC)=-16073.984 | | E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=49.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2362.030 E(kin)=7183.352 temperature=501.224 | | Etotal =-9545.381 grad(E)=34.553 E(BOND)=2173.010 E(ANGL)=2043.531 | | E(DIHE)=1517.004 E(IMPR)=176.891 E(VDW )=637.278 E(ELEC)=-16161.024 | | E(HARM)=0.000 E(CDIH)=14.030 E(NCS )=0.000 E(NOE )=53.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.812 E(kin)=44.015 temperature=3.071 | | Etotal =63.843 grad(E)=0.216 E(BOND)=38.384 E(ANGL)=39.004 | | E(DIHE)=10.013 E(IMPR)=5.880 E(VDW )=30.057 E(ELEC)=41.311 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1607.326 E(kin)=7184.179 temperature=501.282 | | Etotal =-8791.505 grad(E)=35.383 E(BOND)=2260.131 E(ANGL)=2053.423 | | E(DIHE)=1582.548 E(IMPR)=166.975 E(VDW )=604.951 E(ELEC)=-15529.064 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=53.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=583.463 E(kin)=58.544 temperature=4.085 | | Etotal =578.988 grad(E)=0.702 E(BOND)=84.921 E(ANGL)=50.357 | | E(DIHE)=88.198 E(IMPR)=14.976 E(VDW )=76.984 E(ELEC)=423.044 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=10.496 | | 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 551843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2352.286 E(kin)=7232.512 temperature=504.654 | | Etotal =-9584.798 grad(E)=34.345 E(BOND)=2104.202 E(ANGL)=2039.032 | | E(DIHE)=1493.031 E(IMPR)=168.291 E(VDW )=464.334 E(ELEC)=-15958.451 | | E(HARM)=0.000 E(CDIH)=20.181 E(NCS )=0.000 E(NOE )=84.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.486 E(kin)=7157.646 temperature=499.430 | | Etotal =-9584.131 grad(E)=34.506 E(BOND)=2157.508 E(ANGL)=2034.623 | | E(DIHE)=1488.602 E(IMPR)=172.988 E(VDW )=522.942 E(ELEC)=-16032.711 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=57.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.687 E(kin)=46.507 temperature=3.245 | | Etotal =62.268 grad(E)=0.276 E(BOND)=44.958 E(ANGL)=26.742 | | E(DIHE)=11.046 E(IMPR)=4.164 E(VDW )=19.238 E(ELEC)=46.608 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1661.937 E(kin)=7182.410 temperature=501.158 | | Etotal =-8844.347 grad(E)=35.325 E(BOND)=2253.289 E(ANGL)=2052.169 | | E(DIHE)=1576.285 E(IMPR)=167.376 E(VDW )=599.484 E(ELEC)=-15562.641 | | E(HARM)=0.000 E(CDIH)=15.577 E(NCS )=0.000 E(NOE )=54.113 | | 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 750 steps ----------------------- | E(kin)+E(total)=599.655 E(kin)=58.197 temperature=4.061 | | Etotal =593.488 grad(E)=0.716 E(BOND)=86.723 E(ANGL)=49.361 | | E(DIHE)=88.417 E(IMPR)=14.585 E(VDW )=77.295 E(ELEC)=427.742 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=10.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2354.642 E(kin)=7132.690 temperature=497.689 | | Etotal =-9487.331 grad(E)=34.858 E(BOND)=2184.304 E(ANGL)=2023.531 | | E(DIHE)=1520.003 E(IMPR)=172.105 E(VDW )=497.013 E(ELEC)=-15956.411 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=59.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.789 E(kin)=7164.583 temperature=499.914 | | Etotal =-9537.372 grad(E)=34.659 E(BOND)=2168.909 E(ANGL)=2053.183 | | E(DIHE)=1503.638 E(IMPR)=165.458 E(VDW )=494.792 E(ELEC)=-16001.962 | | E(HARM)=0.000 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=61.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.198 E(kin)=41.344 temperature=2.885 | | Etotal =41.858 grad(E)=0.262 E(BOND)=40.477 E(ANGL)=26.701 | | E(DIHE)=14.138 E(IMPR)=5.549 E(VDW )=16.843 E(ELEC)=38.661 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=7.018 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1706.365 E(kin)=7181.296 temperature=501.081 | | Etotal =-8887.661 grad(E)=35.283 E(BOND)=2248.015 E(ANGL)=2052.233 | | E(DIHE)=1571.745 E(IMPR)=167.256 E(VDW )=592.941 E(ELEC)=-15590.098 | | E(HARM)=0.000 E(CDIH)=15.682 E(NCS )=0.000 E(NOE )=54.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=605.585 E(kin)=57.452 temperature=4.009 | | Etotal =598.720 grad(E)=0.715 E(BOND)=87.008 E(ANGL)=48.258 | | E(DIHE)=87.468 E(IMPR)=14.198 E(VDW )=79.127 E(ELEC)=427.703 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=10.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2281.724 E(kin)=7184.739 temperature=501.321 | | Etotal =-9466.463 grad(E)=34.692 E(BOND)=2157.121 E(ANGL)=2054.458 | | E(DIHE)=1506.153 E(IMPR)=189.000 E(VDW )=641.282 E(ELEC)=-16078.181 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=47.838 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.131 E(kin)=7157.577 temperature=499.426 | | Etotal =-9499.708 grad(E)=34.685 E(BOND)=2174.231 E(ANGL)=2067.474 | | E(DIHE)=1517.270 E(IMPR)=182.518 E(VDW )=579.342 E(ELEC)=-16096.864 | | E(HARM)=0.000 E(CDIH)=16.935 E(NCS )=0.000 E(NOE )=59.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.550 E(kin)=44.765 temperature=3.123 | | Etotal =59.824 grad(E)=0.235 E(BOND)=42.903 E(ANGL)=45.287 | | E(DIHE)=7.417 E(IMPR)=5.269 E(VDW )=43.538 E(ELEC)=59.547 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1743.763 E(kin)=7179.901 temperature=500.983 | | Etotal =-8923.664 grad(E)=35.248 E(BOND)=2243.675 E(ANGL)=2053.129 | | E(DIHE)=1568.540 E(IMPR)=168.154 E(VDW )=592.141 E(ELEC)=-15619.908 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=54.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=606.321 E(kin)=57.057 temperature=3.981 | | Etotal =598.606 grad(E)=0.710 E(BOND)=86.803 E(ANGL)=48.222 | | E(DIHE)=85.838 E(IMPR)=14.292 E(VDW )=77.553 E(ELEC)=431.968 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=10.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2305.806 E(kin)=7114.671 temperature=496.432 | | Etotal =-9420.477 grad(E)=34.899 E(BOND)=2196.150 E(ANGL)=2104.064 | | E(DIHE)=1468.647 E(IMPR)=171.859 E(VDW )=526.580 E(ELEC)=-15945.909 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=46.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2299.648 E(kin)=7167.346 temperature=500.107 | | Etotal =-9466.993 grad(E)=34.759 E(BOND)=2178.415 E(ANGL)=2085.770 | | E(DIHE)=1494.339 E(IMPR)=174.499 E(VDW )=555.723 E(ELEC)=-16023.971 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=53.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.200 E(kin)=53.282 temperature=3.718 | | Etotal =54.303 grad(E)=0.390 E(BOND)=47.976 E(ANGL)=40.284 | | E(DIHE)=15.506 E(IMPR)=5.929 E(VDW )=32.396 E(ELEC)=44.259 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1774.646 E(kin)=7179.203 temperature=500.934 | | Etotal =-8953.849 grad(E)=35.221 E(BOND)=2240.050 E(ANGL)=2054.943 | | E(DIHE)=1564.418 E(IMPR)=168.506 E(VDW )=590.118 E(ELEC)=-15642.356 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=54.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=602.855 E(kin)=56.927 temperature=3.972 | | Etotal =595.042 grad(E)=0.705 E(BOND)=86.415 E(ANGL)=48.396 | | E(DIHE)=85.212 E(IMPR)=14.035 E(VDW )=76.212 E(ELEC)=430.006 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=9.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2323.935 E(kin)=7174.070 temperature=500.576 | | Etotal =-9498.005 grad(E)=34.819 E(BOND)=2139.686 E(ANGL)=2064.002 | | E(DIHE)=1507.219 E(IMPR)=187.341 E(VDW )=490.988 E(ELEC)=-15958.144 | | E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=60.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.765 E(kin)=7169.467 temperature=500.255 | | Etotal =-9481.231 grad(E)=34.824 E(BOND)=2180.654 E(ANGL)=2057.805 | | E(DIHE)=1489.889 E(IMPR)=177.288 E(VDW )=533.010 E(ELEC)=-15983.474 | | E(HARM)=0.000 E(CDIH)=15.460 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)=47.027 E(kin)=52.356 temperature=3.653 | | Etotal =66.186 grad(E)=0.254 E(BOND)=44.179 E(ANGL)=39.289 | | E(DIHE)=8.825 E(IMPR)=8.282 E(VDW )=33.613 E(ELEC)=30.294 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=9.278 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1802.915 E(kin)=7178.691 temperature=500.899 | | Etotal =-8981.606 grad(E)=35.200 E(BOND)=2236.924 E(ANGL)=2055.093 | | E(DIHE)=1560.495 E(IMPR)=168.968 E(VDW )=587.112 E(ELEC)=-15660.310 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=54.430 | | 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 950 steps ----------------------- | E(kin)+E(total)=599.005 E(kin)=56.737 temperature=3.959 | | Etotal =591.217 grad(E)=0.694 E(BOND)=85.750 E(ANGL)=47.964 | | E(DIHE)=84.617 E(IMPR)=13.930 E(VDW )=75.661 E(ELEC)=425.468 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=10.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2395.839 E(kin)=7140.873 temperature=498.260 | | Etotal =-9536.712 grad(E)=34.932 E(BOND)=2137.519 E(ANGL)=1971.594 | | E(DIHE)=1482.727 E(IMPR)=167.328 E(VDW )=495.102 E(ELEC)=-15874.645 | | E(HARM)=0.000 E(CDIH)=14.694 E(NCS )=0.000 E(NOE )=68.969 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2411.019 E(kin)=7175.281 temperature=500.661 | | Etotal =-9586.300 grad(E)=34.702 E(BOND)=2174.827 E(ANGL)=1990.452 | | E(DIHE)=1501.678 E(IMPR)=170.609 E(VDW )=477.261 E(ELEC)=-15974.151 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=57.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.921 E(kin)=45.739 temperature=3.191 | | Etotal =40.413 grad(E)=0.315 E(BOND)=35.660 E(ANGL)=36.535 | | E(DIHE)=10.700 E(IMPR)=6.084 E(VDW )=29.126 E(ELEC)=40.892 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=4.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1833.320 E(kin)=7178.520 temperature=500.887 | | Etotal =-9011.841 grad(E)=35.175 E(BOND)=2233.819 E(ANGL)=2051.861 | | E(DIHE)=1557.554 E(IMPR)=169.050 E(VDW )=581.620 E(ELEC)=-15676.002 | | E(HARM)=0.000 E(CDIH)=15.649 E(NCS )=0.000 E(NOE )=54.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=598.722 E(kin)=56.243 temperature=3.924 | | Etotal =591.195 grad(E)=0.689 E(BOND)=85.042 E(ANGL)=49.505 | | E(DIHE)=83.499 E(IMPR)=13.650 E(VDW )=77.808 E(ELEC)=420.398 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=9.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2304.501 E(kin)=7190.063 temperature=501.692 | | Etotal =-9494.564 grad(E)=34.876 E(BOND)=2157.997 E(ANGL)=2033.356 | | E(DIHE)=1536.561 E(IMPR)=164.954 E(VDW )=414.334 E(ELEC)=-15870.748 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=53.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.658 E(kin)=7155.115 temperature=499.254 | | Etotal =-9528.773 grad(E)=34.832 E(BOND)=2180.684 E(ANGL)=2047.223 | | E(DIHE)=1508.095 E(IMPR)=162.810 E(VDW )=475.750 E(ELEC)=-15978.876 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=61.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.812 E(kin)=46.763 temperature=3.263 | | Etotal =60.547 grad(E)=0.184 E(BOND)=42.028 E(ANGL)=44.019 | | E(DIHE)=11.372 E(IMPR)=5.388 E(VDW )=30.264 E(ELEC)=60.976 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1859.051 E(kin)=7177.406 temperature=500.809 | | Etotal =-9036.456 grad(E)=35.159 E(BOND)=2231.289 E(ANGL)=2051.640 | | E(DIHE)=1555.199 E(IMPR)=168.753 E(VDW )=576.578 E(ELEC)=-15690.424 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=54.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=595.579 E(kin)=56.051 temperature=3.911 | | Etotal =587.504 grad(E)=0.677 E(BOND)=84.261 E(ANGL)=49.268 | | E(DIHE)=82.202 E(IMPR)=13.439 E(VDW )=79.484 E(ELEC)=415.519 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=9.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2383.298 E(kin)=7128.471 temperature=497.395 | | Etotal =-9511.769 grad(E)=35.052 E(BOND)=2230.295 E(ANGL)=2052.023 | | E(DIHE)=1479.227 E(IMPR)=173.288 E(VDW )=364.739 E(ELEC)=-15871.411 | | E(HARM)=0.000 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=43.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.583 E(kin)=7174.569 temperature=500.611 | | Etotal =-9518.152 grad(E)=35.008 E(BOND)=2190.643 E(ANGL)=2033.057 | | E(DIHE)=1513.219 E(IMPR)=164.944 E(VDW )=393.907 E(ELEC)=-15877.591 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=47.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.330 E(kin)=39.011 temperature=2.722 | | Etotal =39.413 grad(E)=0.198 E(BOND)=41.956 E(ANGL)=31.209 | | E(DIHE)=15.792 E(IMPR)=4.074 E(VDW )=19.572 E(ELEC)=26.947 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=6.666 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1881.075 E(kin)=7177.277 temperature=500.800 | | Etotal =-9058.352 grad(E)=35.152 E(BOND)=2229.441 E(ANGL)=2050.796 | | E(DIHE)=1553.291 E(IMPR)=168.580 E(VDW )=568.275 E(ELEC)=-15698.932 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=54.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=590.585 E(kin)=55.393 temperature=3.865 | | Etotal =582.761 grad(E)=0.664 E(BOND)=83.240 E(ANGL)=48.747 | | E(DIHE)=80.856 E(IMPR)=13.183 E(VDW )=86.578 E(ELEC)=407.873 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=9.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2482.279 E(kin)=7177.895 temperature=500.843 | | Etotal =-9660.174 grad(E)=34.525 E(BOND)=2172.036 E(ANGL)=1996.910 | | E(DIHE)=1472.839 E(IMPR)=182.409 E(VDW )=478.484 E(ELEC)=-16044.738 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=66.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.660 E(kin)=7177.995 temperature=500.850 | | Etotal =-9605.655 grad(E)=34.907 E(BOND)=2189.102 E(ANGL)=2035.500 | | E(DIHE)=1477.692 E(IMPR)=172.273 E(VDW )=402.928 E(ELEC)=-15949.547 | | E(HARM)=0.000 E(CDIH)=15.032 E(NCS )=0.000 E(NOE )=51.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.476 E(kin)=47.376 temperature=3.306 | | Etotal =52.348 grad(E)=0.257 E(BOND)=38.782 E(ANGL)=35.064 | | E(DIHE)=6.309 E(IMPR)=9.970 E(VDW )=34.753 E(ELEC)=61.364 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=8.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1904.839 E(kin)=7177.308 temperature=500.802 | | Etotal =-9082.148 grad(E)=35.141 E(BOND)=2227.687 E(ANGL)=2050.131 | | E(DIHE)=1550.004 E(IMPR)=168.741 E(VDW )=561.086 E(ELEC)=-15709.828 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=54.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=588.293 E(kin)=55.069 temperature=3.842 | | Etotal =580.879 grad(E)=0.653 E(BOND)=82.224 E(ANGL)=48.333 | | E(DIHE)=80.579 E(IMPR)=13.081 E(VDW )=91.429 E(ELEC)=402.372 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=9.854 | | 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 575603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2410.629 E(kin)=7136.691 temperature=497.968 | | Etotal =-9547.320 grad(E)=35.119 E(BOND)=2228.197 E(ANGL)=2028.293 | | E(DIHE)=1457.798 E(IMPR)=168.635 E(VDW )=491.846 E(ELEC)=-15993.140 | | E(HARM)=0.000 E(CDIH)=24.843 E(NCS )=0.000 E(NOE )=46.207 | | 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)=-2429.571 E(kin)=7157.040 temperature=499.388 | | Etotal =-9586.610 grad(E)=34.906 E(BOND)=2198.671 E(ANGL)=2027.814 | | E(DIHE)=1450.203 E(IMPR)=173.587 E(VDW )=493.320 E(ELEC)=-16001.311 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=57.303 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.678 E(kin)=33.442 temperature=2.333 | | Etotal =34.021 grad(E)=0.195 E(BOND)=30.077 E(ANGL)=30.292 | | E(DIHE)=8.711 E(IMPR)=6.672 E(VDW )=16.578 E(ELEC)=36.404 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=6.169 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1926.703 E(kin)=7176.464 temperature=500.743 | | Etotal =-9103.167 grad(E)=35.131 E(BOND)=2226.478 E(ANGL)=2049.201 | | E(DIHE)=1545.846 E(IMPR)=168.943 E(VDW )=558.262 E(ELEC)=-15721.973 | | E(HARM)=0.000 E(CDIH)=15.522 E(NCS )=0.000 E(NOE )=54.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=585.389 E(kin)=54.491 temperature=3.802 | | Etotal =577.556 grad(E)=0.642 E(BOND)=80.934 E(ANGL)=47.926 | | E(DIHE)=81.383 E(IMPR)=12.914 E(VDW )=90.586 E(ELEC)=398.253 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=9.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2333.450 E(kin)=7169.105 temperature=500.230 | | Etotal =-9502.555 grad(E)=34.784 E(BOND)=2175.537 E(ANGL)=2073.985 | | E(DIHE)=1499.441 E(IMPR)=180.312 E(VDW )=418.317 E(ELEC)=-15921.293 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=55.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.751 E(kin)=7156.428 temperature=499.345 | | Etotal =-9548.179 grad(E)=34.921 E(BOND)=2186.964 E(ANGL)=2024.059 | | E(DIHE)=1471.718 E(IMPR)=163.234 E(VDW )=414.219 E(ELEC)=-15877.489 | | E(HARM)=0.000 E(CDIH)=16.852 E(NCS )=0.000 E(NOE )=52.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.750 E(kin)=36.246 temperature=2.529 | | Etotal =48.047 grad(E)=0.249 E(BOND)=30.408 E(ANGL)=43.863 | | E(DIHE)=17.161 E(IMPR)=7.684 E(VDW )=35.729 E(ELEC)=54.673 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1945.305 E(kin)=7175.662 temperature=500.687 | | Etotal =-9120.967 grad(E)=35.123 E(BOND)=2224.898 E(ANGL)=2048.195 | | E(DIHE)=1542.881 E(IMPR)=168.714 E(VDW )=552.501 E(ELEC)=-15728.194 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=54.463 | | 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 1250 steps ----------------------- | E(kin)+E(total)=580.779 E(kin)=54.022 temperature=3.769 | | Etotal =572.648 grad(E)=0.633 E(BOND)=79.908 E(ANGL)=48.023 | | E(DIHE)=81.124 E(IMPR)=12.795 E(VDW )=93.410 E(ELEC)=391.547 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=9.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2379.505 E(kin)=7216.386 temperature=503.529 | | Etotal =-9595.891 grad(E)=34.825 E(BOND)=2205.280 E(ANGL)=2069.472 | | E(DIHE)=1477.604 E(IMPR)=176.149 E(VDW )=379.182 E(ELEC)=-15966.445 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=51.544 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2352.656 E(kin)=7173.346 temperature=500.526 | | Etotal =-9526.003 grad(E)=34.981 E(BOND)=2193.084 E(ANGL)=2041.814 | | E(DIHE)=1489.853 E(IMPR)=174.790 E(VDW )=406.442 E(ELEC)=-15901.587 | | E(HARM)=0.000 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=56.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.020 E(kin)=31.658 temperature=2.209 | | Etotal =45.917 grad(E)=0.198 E(BOND)=36.192 E(ANGL)=28.076 | | E(DIHE)=9.471 E(IMPR)=6.478 E(VDW )=26.734 E(ELEC)=39.242 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=11.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1960.972 E(kin)=7175.573 temperature=500.681 | | Etotal =-9136.546 grad(E)=35.117 E(BOND)=2223.674 E(ANGL)=2047.950 | | E(DIHE)=1540.841 E(IMPR)=168.948 E(VDW )=546.883 E(ELEC)=-15734.863 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=54.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=574.902 E(kin)=53.338 temperature=3.722 | | Etotal =566.975 grad(E)=0.622 E(BOND)=78.914 E(ANGL)=47.428 | | E(DIHE)=80.221 E(IMPR)=12.665 E(VDW )=95.949 E(ELEC)=385.466 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=9.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2431.654 E(kin)=7081.081 temperature=494.088 | | Etotal =-9512.735 grad(E)=35.278 E(BOND)=2239.232 E(ANGL)=2005.651 | | E(DIHE)=1493.306 E(IMPR)=168.986 E(VDW )=292.436 E(ELEC)=-15768.972 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=41.866 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.425 E(kin)=7169.754 temperature=500.275 | | Etotal =-9588.179 grad(E)=34.964 E(BOND)=2193.346 E(ANGL)=2006.434 | | E(DIHE)=1474.812 E(IMPR)=173.216 E(VDW )=367.159 E(ELEC)=-15872.187 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=54.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.442 E(kin)=45.224 temperature=3.156 | | Etotal =47.215 grad(E)=0.252 E(BOND)=45.014 E(ANGL)=31.313 | | E(DIHE)=9.305 E(IMPR)=6.136 E(VDW )=45.954 E(ELEC)=57.562 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1977.915 E(kin)=7175.358 temperature=500.666 | | Etotal =-9153.273 grad(E)=35.112 E(BOND)=2222.551 E(ANGL)=2046.412 | | E(DIHE)=1538.396 E(IMPR)=169.106 E(VDW )=540.226 E(ELEC)=-15739.949 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=54.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=570.750 E(kin)=53.071 temperature=3.703 | | Etotal =562.950 grad(E)=0.613 E(BOND)=78.132 E(ANGL)=47.580 | | E(DIHE)=79.723 E(IMPR)=12.510 E(VDW )=100.476 E(ELEC)=379.310 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=9.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2409.591 E(kin)=7117.085 temperature=496.600 | | Etotal =-9526.676 grad(E)=35.255 E(BOND)=2244.909 E(ANGL)=1981.552 | | E(DIHE)=1475.886 E(IMPR)=162.659 E(VDW )=322.570 E(ELEC)=-15781.336 | | E(HARM)=0.000 E(CDIH)=19.628 E(NCS )=0.000 E(NOE )=47.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.682 E(kin)=7165.012 temperature=499.944 | | Etotal =-9526.694 grad(E)=34.933 E(BOND)=2197.611 E(ANGL)=2000.050 | | E(DIHE)=1481.979 E(IMPR)=165.361 E(VDW )=325.806 E(ELEC)=-15761.422 | | E(HARM)=0.000 E(CDIH)=17.379 E(NCS )=0.000 E(NOE )=46.542 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.865 E(kin)=40.605 temperature=2.833 | | Etotal =51.202 grad(E)=0.212 E(BOND)=35.388 E(ANGL)=31.658 | | E(DIHE)=11.126 E(IMPR)=4.850 E(VDW )=25.244 E(ELEC)=29.840 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=7.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1991.621 E(kin)=7174.988 temperature=500.640 | | Etotal =-9166.609 grad(E)=35.105 E(BOND)=2221.660 E(ANGL)=2044.756 | | E(DIHE)=1536.381 E(IMPR)=168.972 E(VDW )=532.569 E(ELEC)=-15740.716 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=54.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=565.015 E(kin)=52.711 temperature=3.678 | | Etotal =557.216 grad(E)=0.604 E(BOND)=77.154 E(ANGL)=47.883 | | E(DIHE)=79.012 E(IMPR)=12.339 E(VDW )=106.495 E(ELEC)=372.539 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=9.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2312.956 E(kin)=7136.078 temperature=497.925 | | Etotal =-9449.034 grad(E)=35.227 E(BOND)=2231.294 E(ANGL)=2035.704 | | E(DIHE)=1481.661 E(IMPR)=155.827 E(VDW )=384.901 E(ELEC)=-15783.229 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=34.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.010 E(kin)=7153.087 temperature=499.112 | | Etotal =-9538.096 grad(E)=34.969 E(BOND)=2197.409 E(ANGL)=2005.795 | | E(DIHE)=1476.911 E(IMPR)=163.437 E(VDW )=359.725 E(ELEC)=-15806.933 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=52.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.146 E(kin)=40.428 temperature=2.821 | | Etotal =64.004 grad(E)=0.193 E(BOND)=32.953 E(ANGL)=37.318 | | E(DIHE)=8.192 E(IMPR)=5.866 E(VDW )=30.610 E(ELEC)=27.340 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=9.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2005.186 E(kin)=7174.233 temperature=500.588 | | Etotal =-9179.419 grad(E)=35.101 E(BOND)=2220.824 E(ANGL)=2043.413 | | E(DIHE)=1534.330 E(IMPR)=168.781 E(VDW )=526.608 E(ELEC)=-15742.999 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=54.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=559.877 E(kin)=52.488 temperature=3.662 | | Etotal =551.833 grad(E)=0.596 E(BOND)=76.188 E(ANGL)=48.086 | | E(DIHE)=78.407 E(IMPR)=12.215 E(VDW )=109.439 E(ELEC)=366.294 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=9.721 | | 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 569056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2381.991 E(kin)=7212.846 temperature=503.282 | | Etotal =-9594.837 grad(E)=34.905 E(BOND)=2166.449 E(ANGL)=1922.881 | | E(DIHE)=1488.608 E(IMPR)=166.186 E(VDW )=412.383 E(ELEC)=-15823.819 | | E(HARM)=0.000 E(CDIH)=15.128 E(NCS )=0.000 E(NOE )=57.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.480 E(kin)=7176.327 temperature=500.734 | | Etotal =-9535.806 grad(E)=35.030 E(BOND)=2187.867 E(ANGL)=1980.811 | | E(DIHE)=1487.460 E(IMPR)=160.738 E(VDW )=368.835 E(ELEC)=-15779.400 | | E(HARM)=0.000 E(CDIH)=16.154 E(NCS )=0.000 E(NOE )=41.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.751 E(kin)=48.097 temperature=3.356 | | Etotal =48.456 grad(E)=0.182 E(BOND)=30.196 E(ANGL)=39.111 | | E(DIHE)=6.941 E(IMPR)=10.598 E(VDW )=24.970 E(ELEC)=34.194 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=8.821 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2016.996 E(kin)=7174.303 temperature=500.593 | | Etotal =-9191.299 grad(E)=35.098 E(BOND)=2219.725 E(ANGL)=2041.326 | | E(DIHE)=1532.768 E(IMPR)=168.513 E(VDW )=521.349 E(ELEC)=-15744.213 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=53.791 | | 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 1500 steps ----------------------- | E(kin)+E(total)=554.152 E(kin)=52.349 temperature=3.653 | | Etotal =546.388 grad(E)=0.587 E(BOND)=75.342 E(ANGL)=49.117 | | E(DIHE)=77.557 E(IMPR)=12.250 E(VDW )=111.358 E(ELEC)=360.251 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2406.101 E(kin)=7214.784 temperature=503.417 | | Etotal =-9620.885 grad(E)=34.697 E(BOND)=2143.603 E(ANGL)=2028.507 | | E(DIHE)=1475.353 E(IMPR)=164.995 E(VDW )=430.502 E(ELEC)=-15920.627 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=43.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.603 E(kin)=7168.211 temperature=500.167 | | Etotal =-9576.814 grad(E)=34.985 E(BOND)=2192.390 E(ANGL)=1995.997 | | E(DIHE)=1479.416 E(IMPR)=162.959 E(VDW )=416.945 E(ELEC)=-15885.093 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=44.868 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.511 E(kin)=39.353 temperature=2.746 | | Etotal =43.638 grad(E)=0.238 E(BOND)=36.264 E(ANGL)=32.460 | | E(DIHE)=8.106 E(IMPR)=2.772 E(VDW )=20.805 E(ELEC)=40.361 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2029.628 E(kin)=7174.106 temperature=500.579 | | Etotal =-9203.735 grad(E)=35.095 E(BOND)=2218.843 E(ANGL)=2039.864 | | E(DIHE)=1531.047 E(IMPR)=168.334 E(VDW )=517.981 E(ELEC)=-15748.757 | | E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=53.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=549.531 E(kin)=51.992 temperature=3.628 | | Etotal =541.858 grad(E)=0.579 E(BOND)=74.559 E(ANGL)=49.324 | | E(DIHE)=76.890 E(IMPR)=12.101 E(VDW )=111.152 E(ELEC)=355.340 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=9.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2482.516 E(kin)=7184.774 temperature=501.323 | | Etotal =-9667.290 grad(E)=34.954 E(BOND)=2133.805 E(ANGL)=2016.357 | | E(DIHE)=1466.364 E(IMPR)=159.198 E(VDW )=291.107 E(ELEC)=-15795.300 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=49.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.810 E(kin)=7175.768 temperature=500.695 | | Etotal =-9644.578 grad(E)=34.900 E(BOND)=2175.630 E(ANGL)=2017.342 | | E(DIHE)=1467.214 E(IMPR)=162.252 E(VDW )=394.374 E(ELEC)=-15924.899 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=47.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.485 E(kin)=35.811 temperature=2.499 | | Etotal =43.416 grad(E)=0.263 E(BOND)=33.499 E(ANGL)=26.216 | | E(DIHE)=5.205 E(IMPR)=4.622 E(VDW )=51.907 E(ELEC)=62.313 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=5.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2043.353 E(kin)=7174.158 temperature=500.582 | | Etotal =-9217.511 grad(E)=35.089 E(BOND)=2217.493 E(ANGL)=2039.160 | | E(DIHE)=1529.052 E(IMPR)=168.144 E(VDW )=514.119 E(ELEC)=-15754.262 | | E(HARM)=0.000 E(CDIH)=15.468 E(NCS )=0.000 E(NOE )=53.315 | | 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 1600 steps ----------------------- | E(kin)+E(total)=546.278 E(kin)=51.564 temperature=3.598 | | Etotal =538.867 grad(E)=0.573 E(BOND)=74.007 E(ANGL)=48.925 | | E(DIHE)=76.495 E(IMPR)=11.985 E(VDW )=111.873 E(ELEC)=351.257 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=9.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2397.574 E(kin)=7172.819 temperature=500.489 | | Etotal =-9570.393 grad(E)=34.484 E(BOND)=2158.225 E(ANGL)=1978.521 | | E(DIHE)=1470.100 E(IMPR)=157.376 E(VDW )=417.292 E(ELEC)=-15821.562 | | E(HARM)=0.000 E(CDIH)=14.762 E(NCS )=0.000 E(NOE )=54.893 | | 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)=-2435.602 E(kin)=7152.829 temperature=499.094 | | Etotal =-9588.431 grad(E)=34.901 E(BOND)=2177.836 E(ANGL)=1986.842 | | E(DIHE)=1460.262 E(IMPR)=154.863 E(VDW )=360.274 E(ELEC)=-15793.704 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=49.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.779 E(kin)=30.880 temperature=2.155 | | Etotal =36.766 grad(E)=0.277 E(BOND)=36.194 E(ANGL)=26.052 | | E(DIHE)=8.731 E(IMPR)=5.278 E(VDW )=28.995 E(ELEC)=33.095 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=5.721 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2055.239 E(kin)=7173.512 temperature=500.537 | | Etotal =-9228.751 grad(E)=35.083 E(BOND)=2216.291 E(ANGL)=2037.575 | | E(DIHE)=1526.967 E(IMPR)=167.742 E(VDW )=509.457 E(ELEC)=-15755.457 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=53.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=542.138 E(kin)=51.191 temperature=3.572 | | Etotal =534.473 grad(E)=0.567 E(BOND)=73.464 E(ANGL)=49.215 | | E(DIHE)=76.260 E(IMPR)=12.054 E(VDW )=113.390 E(ELEC)=346.008 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=9.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2368.421 E(kin)=7165.914 temperature=500.007 | | Etotal =-9534.335 grad(E)=34.709 E(BOND)=2215.795 E(ANGL)=1965.019 | | E(DIHE)=1475.467 E(IMPR)=158.544 E(VDW )=363.920 E(ELEC)=-15789.771 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=61.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.251 E(kin)=7163.261 temperature=499.822 | | Etotal =-9514.512 grad(E)=34.970 E(BOND)=2189.243 E(ANGL)=2012.652 | | E(DIHE)=1476.674 E(IMPR)=163.355 E(VDW )=431.457 E(ELEC)=-15850.605 | | E(HARM)=0.000 E(CDIH)=12.590 E(NCS )=0.000 E(NOE )=50.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.213 E(kin)=48.898 temperature=3.412 | | Etotal =47.863 grad(E)=0.296 E(BOND)=39.395 E(ANGL)=42.359 | | E(DIHE)=6.692 E(IMPR)=5.923 E(VDW )=29.990 E(ELEC)=41.697 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=6.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2063.945 E(kin)=7173.210 temperature=500.516 | | Etotal =-9237.156 grad(E)=35.079 E(BOND)=2215.496 E(ANGL)=2036.842 | | E(DIHE)=1525.488 E(IMPR)=167.613 E(VDW )=507.163 E(ELEC)=-15758.255 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=53.119 | | 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 1700 steps ----------------------- | E(kin)+E(total)=536.453 E(kin)=51.154 temperature=3.569 | | Etotal =528.827 grad(E)=0.561 E(BOND)=72.833 E(ANGL)=49.207 | | E(DIHE)=75.618 E(IMPR)=11.942 E(VDW )=112.602 E(ELEC)=341.335 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=9.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2313.129 E(kin)=7241.044 temperature=505.249 | | Etotal =-9554.173 grad(E)=34.344 E(BOND)=2147.655 E(ANGL)=1951.088 | | E(DIHE)=1464.282 E(IMPR)=162.601 E(VDW )=386.726 E(ELEC)=-15708.093 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=36.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.044 E(kin)=7159.690 temperature=499.573 | | Etotal =-9547.734 grad(E)=34.897 E(BOND)=2184.574 E(ANGL)=2005.346 | | E(DIHE)=1464.479 E(IMPR)=164.074 E(VDW )=351.397 E(ELEC)=-15777.279 | | E(HARM)=0.000 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=47.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.575 E(kin)=40.257 temperature=2.809 | | Etotal =54.433 grad(E)=0.287 E(BOND)=37.054 E(ANGL)=31.385 | | E(DIHE)=9.798 E(IMPR)=6.586 E(VDW )=22.940 E(ELEC)=50.199 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=10.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2073.205 E(kin)=7172.824 temperature=500.489 | | Etotal =-9246.029 grad(E)=35.074 E(BOND)=2214.612 E(ANGL)=2035.942 | | E(DIHE)=1523.745 E(IMPR)=167.511 E(VDW )=502.712 E(ELEC)=-15758.799 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=52.962 | | 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 1750 steps ----------------------- | E(kin)+E(total)=531.507 E(kin)=50.925 temperature=3.553 | | Etotal =523.861 grad(E)=0.556 E(BOND)=72.242 E(ANGL)=49.070 | | E(DIHE)=75.238 E(IMPR)=11.838 E(VDW )=114.041 E(ELEC)=336.545 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=9.811 | | 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 571557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2273.228 E(kin)=7203.385 temperature=502.622 | | Etotal =-9476.613 grad(E)=34.617 E(BOND)=2171.949 E(ANGL)=1993.529 | | E(DIHE)=1494.126 E(IMPR)=162.653 E(VDW )=376.328 E(ELEC)=-15741.858 | | E(HARM)=0.000 E(CDIH)=10.538 E(NCS )=0.000 E(NOE )=56.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2289.575 E(kin)=7160.797 temperature=499.650 | | Etotal =-9450.372 grad(E)=35.011 E(BOND)=2196.242 E(ANGL)=2009.265 | | E(DIHE)=1480.366 E(IMPR)=162.214 E(VDW )=331.510 E(ELEC)=-15690.769 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=46.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.749 E(kin)=36.387 temperature=2.539 | | Etotal =42.283 grad(E)=0.357 E(BOND)=29.851 E(ANGL)=28.735 | | E(DIHE)=17.656 E(IMPR)=3.966 E(VDW )=26.674 E(ELEC)=46.205 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=5.887 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2079.216 E(kin)=7172.490 temperature=500.466 | | Etotal =-9251.706 grad(E)=35.073 E(BOND)=2214.102 E(ANGL)=2035.201 | | E(DIHE)=1522.540 E(IMPR)=167.364 E(VDW )=497.957 E(ELEC)=-15756.909 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=52.774 | | 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 1800 steps ----------------------- | E(kin)+E(total)=525.288 E(kin)=50.617 temperature=3.532 | | Etotal =517.672 grad(E)=0.552 E(BOND)=71.469 E(ANGL)=48.817 | | E(DIHE)=74.585 E(IMPR)=11.723 E(VDW )=115.998 E(ELEC)=332.116 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=9.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2321.026 E(kin)=7136.445 temperature=497.951 | | Etotal =-9457.471 grad(E)=35.116 E(BOND)=2180.691 E(ANGL)=2016.609 | | E(DIHE)=1447.288 E(IMPR)=149.482 E(VDW )=398.539 E(ELEC)=-15713.625 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=55.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2302.922 E(kin)=7171.190 temperature=500.375 | | Etotal =-9474.111 grad(E)=35.058 E(BOND)=2205.475 E(ANGL)=2014.351 | | E(DIHE)=1467.839 E(IMPR)=160.688 E(VDW )=344.629 E(ELEC)=-15739.503 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=57.345 | | 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)=29.076 E(kin)=37.617 temperature=2.625 | | Etotal =44.753 grad(E)=0.260 E(BOND)=36.301 E(ANGL)=32.531 | | E(DIHE)=14.189 E(IMPR)=6.117 E(VDW )=41.446 E(ELEC)=46.041 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2085.262 E(kin)=7172.455 temperature=500.464 | | Etotal =-9257.717 grad(E)=35.072 E(BOND)=2213.869 E(ANGL)=2034.637 | | E(DIHE)=1521.062 E(IMPR)=167.184 E(VDW )=493.813 E(ELEC)=-15756.439 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=52.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=519.431 E(kin)=50.310 temperature=3.510 | | Etotal =511.954 grad(E)=0.546 E(BOND)=70.763 E(ANGL)=48.567 | | E(DIHE)=74.140 E(IMPR)=11.658 E(VDW )=117.288 E(ELEC)=327.697 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=9.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2356.318 E(kin)=7131.696 temperature=497.620 | | Etotal =-9488.014 grad(E)=34.964 E(BOND)=2126.641 E(ANGL)=1967.912 | | E(DIHE)=1491.573 E(IMPR)=165.228 E(VDW )=372.686 E(ELEC)=-15665.935 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=40.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.805 E(kin)=7169.655 temperature=500.268 | | Etotal =-9503.459 grad(E)=35.030 E(BOND)=2193.896 E(ANGL)=1994.993 | | E(DIHE)=1463.919 E(IMPR)=155.803 E(VDW )=364.760 E(ELEC)=-15733.507 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=44.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.974 E(kin)=41.920 temperature=2.925 | | Etotal =57.756 grad(E)=0.230 E(BOND)=34.432 E(ANGL)=42.823 | | E(DIHE)=12.322 E(IMPR)=5.306 E(VDW )=22.692 E(ELEC)=27.282 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=3.983 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2091.802 E(kin)=7172.381 temperature=500.458 | | Etotal =-9264.184 grad(E)=35.071 E(BOND)=2213.343 E(ANGL)=2033.594 | | E(DIHE)=1519.558 E(IMPR)=166.884 E(VDW )=490.417 E(ELEC)=-15755.835 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=52.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=514.142 E(kin)=50.109 temperature=3.496 | | Etotal =506.788 grad(E)=0.540 E(BOND)=70.121 E(ANGL)=48.838 | | E(DIHE)=73.754 E(IMPR)=11.678 E(VDW )=117.621 E(ELEC)=323.407 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=9.743 | | 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 572466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2335.192 E(kin)=7178.644 temperature=500.895 | | Etotal =-9513.837 grad(E)=35.202 E(BOND)=2198.723 E(ANGL)=1926.374 | | E(DIHE)=1458.793 E(IMPR)=159.338 E(VDW )=407.785 E(ELEC)=-15723.541 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=48.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2295.356 E(kin)=7165.985 temperature=500.012 | | Etotal =-9461.341 grad(E)=35.071 E(BOND)=2201.131 E(ANGL)=1936.603 | | E(DIHE)=1482.424 E(IMPR)=159.941 E(VDW )=382.369 E(ELEC)=-15678.567 | | E(HARM)=0.000 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=40.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.062 E(kin)=40.208 temperature=2.806 | | Etotal =46.725 grad(E)=0.240 E(BOND)=33.421 E(ANGL)=17.641 | | E(DIHE)=15.059 E(IMPR)=3.086 E(VDW )=20.700 E(ELEC)=24.754 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2097.022 E(kin)=7172.217 temperature=500.447 | | Etotal =-9269.239 grad(E)=35.071 E(BOND)=2213.030 E(ANGL)=2031.107 | | E(DIHE)=1518.606 E(IMPR)=166.706 E(VDW )=487.646 E(ELEC)=-15753.854 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=52.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=508.548 E(kin)=49.890 temperature=3.481 | | Etotal =501.274 grad(E)=0.534 E(BOND)=69.450 E(ANGL)=50.666 | | E(DIHE)=73.079 E(IMPR)=11.590 E(VDW )=117.399 E(ELEC)=319.492 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2286.667 E(kin)=7115.385 temperature=496.482 | | Etotal =-9402.052 grad(E)=35.265 E(BOND)=2219.327 E(ANGL)=2026.247 | | E(DIHE)=1432.831 E(IMPR)=174.560 E(VDW )=337.641 E(ELEC)=-15656.989 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=51.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.562 E(kin)=7157.087 temperature=499.391 | | Etotal =-9489.649 grad(E)=35.035 E(BOND)=2198.145 E(ANGL)=1970.072 | | E(DIHE)=1451.909 E(IMPR)=160.655 E(VDW )=354.538 E(ELEC)=-15687.598 | | E(HARM)=0.000 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=49.864 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.185 E(kin)=37.543 temperature=2.620 | | Etotal =44.596 grad(E)=0.233 E(BOND)=35.331 E(ANGL)=28.502 | | E(DIHE)=10.302 E(IMPR)=5.428 E(VDW )=35.536 E(ELEC)=43.923 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2102.910 E(kin)=7171.839 temperature=500.421 | | Etotal =-9274.749 grad(E)=35.070 E(BOND)=2212.658 E(ANGL)=2029.581 | | E(DIHE)=1516.938 E(IMPR)=166.555 E(VDW )=484.318 E(ELEC)=-15752.198 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=52.303 | | 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 2000 steps ----------------------- | E(kin)+E(total)=503.504 E(kin)=49.675 temperature=3.466 | | Etotal =496.214 grad(E)=0.529 E(BOND)=68.843 E(ANGL)=51.127 | | E(DIHE)=72.925 E(IMPR)=11.515 E(VDW )=117.905 E(ELEC)=315.719 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=9.769 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4808 SELRPN: 0 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.00727 -0.01843 -0.01111 ang. mom. [amu A/ps] :-278415.80733-346903.95765 -48972.97293 kin. ener. [Kcal/mol] : 0.14821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 12217 exclusions, 4145 interactions(1-4) and 8072 GB exclusions NBONDS: found 569891 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)=-1182.373 E(kin)=7179.024 temperature=500.922 | | Etotal =-8361.397 grad(E)=34.811 E(BOND)=2179.519 E(ANGL)=2081.665 | | E(DIHE)=2388.052 E(IMPR)=244.385 E(VDW )=337.641 E(ELEC)=-15656.989 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=51.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1319.505 E(kin)=7288.210 temperature=508.541 | | Etotal =-8607.715 grad(E)=35.007 E(BOND)=2235.706 E(ANGL)=2032.488 | | E(DIHE)=2320.128 E(IMPR)=196.477 E(VDW )=386.177 E(ELEC)=-15837.639 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=48.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1166.879 E(kin)=7186.442 temperature=501.440 | | Etotal =-8353.321 grad(E)=35.573 E(BOND)=2261.890 E(ANGL)=2092.423 | | E(DIHE)=2338.867 E(IMPR)=214.004 E(VDW )=389.702 E(ELEC)=-15717.320 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=54.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.608 E(kin)=66.146 temperature=4.615 | | Etotal =103.502 grad(E)=0.512 E(BOND)=53.375 E(ANGL)=42.582 | | E(DIHE)=19.955 E(IMPR)=8.613 E(VDW )=18.806 E(ELEC)=60.753 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=5.768 | | 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 569554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1303.505 E(kin)=7191.468 temperature=501.790 | | Etotal =-8494.973 grad(E)=35.408 E(BOND)=2267.308 E(ANGL)=2017.858 | | E(DIHE)=2312.658 E(IMPR)=192.119 E(VDW )=433.491 E(ELEC)=-15769.206 | | E(HARM)=0.000 E(CDIH)=19.071 E(NCS )=0.000 E(NOE )=31.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1326.877 E(kin)=7162.763 temperature=499.787 | | Etotal =-8489.641 grad(E)=35.361 E(BOND)=2236.530 E(ANGL)=2002.863 | | E(DIHE)=2322.599 E(IMPR)=190.739 E(VDW )=420.932 E(ELEC)=-15719.503 | | E(HARM)=0.000 E(CDIH)=14.290 E(NCS )=0.000 E(NOE )=41.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.996 E(kin)=47.155 temperature=3.290 | | Etotal =47.274 grad(E)=0.231 E(BOND)=45.766 E(ANGL)=36.366 | | E(DIHE)=13.252 E(IMPR)=6.094 E(VDW )=31.433 E(ELEC)=35.017 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1246.878 E(kin)=7174.603 temperature=500.613 | | Etotal =-8421.481 grad(E)=35.467 E(BOND)=2249.210 E(ANGL)=2047.643 | | E(DIHE)=2330.733 E(IMPR)=202.372 E(VDW )=405.317 E(ELEC)=-15718.412 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=48.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.840 E(kin)=58.648 temperature=4.092 | | Etotal =105.449 grad(E)=0.411 E(BOND)=51.307 E(ANGL)=59.775 | | E(DIHE)=18.790 E(IMPR)=13.819 E(VDW )=30.244 E(ELEC)=49.596 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=8.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1348.123 E(kin)=7171.749 temperature=500.414 | | Etotal =-8519.871 grad(E)=35.477 E(BOND)=2291.291 E(ANGL)=2010.423 | | E(DIHE)=2287.889 E(IMPR)=185.991 E(VDW )=339.548 E(ELEC)=-15694.441 | | E(HARM)=0.000 E(CDIH)=11.924 E(NCS )=0.000 E(NOE )=47.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1281.603 E(kin)=7171.402 temperature=500.390 | | Etotal =-8453.005 grad(E)=35.416 E(BOND)=2238.935 E(ANGL)=2047.827 | | E(DIHE)=2304.878 E(IMPR)=188.450 E(VDW )=382.050 E(ELEC)=-15680.067 | | E(HARM)=0.000 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=51.821 | | 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)=28.728 E(kin)=40.558 temperature=2.830 | | Etotal =51.548 grad(E)=0.152 E(BOND)=36.707 E(ANGL)=31.224 | | E(DIHE)=13.320 E(IMPR)=3.024 E(VDW )=30.559 E(ELEC)=41.483 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1258.453 E(kin)=7173.536 temperature=500.539 | | Etotal =-8431.989 grad(E)=35.450 E(BOND)=2245.785 E(ANGL)=2047.704 | | E(DIHE)=2322.115 E(IMPR)=197.731 E(VDW )=397.561 E(ELEC)=-15705.630 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=49.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.967 E(kin)=53.326 temperature=3.721 | | Etotal =92.302 grad(E)=0.348 E(BOND)=47.197 E(ANGL)=52.029 | | E(DIHE)=21.049 E(IMPR)=13.170 E(VDW )=32.270 E(ELEC)=50.400 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=8.306 | | 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 567636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1267.389 E(kin)=7176.802 temperature=500.767 | | Etotal =-8444.191 grad(E)=35.249 E(BOND)=2307.651 E(ANGL)=2043.950 | | E(DIHE)=2300.702 E(IMPR)=205.905 E(VDW )=304.141 E(ELEC)=-15681.636 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=55.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1334.653 E(kin)=7155.122 temperature=499.254 | | Etotal =-8489.775 grad(E)=35.245 E(BOND)=2228.393 E(ANGL)=2035.494 | | E(DIHE)=2302.700 E(IMPR)=200.599 E(VDW )=345.115 E(ELEC)=-15670.935 | | E(HARM)=0.000 E(CDIH)=16.278 E(NCS )=0.000 E(NOE )=52.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.937 E(kin)=44.732 temperature=3.121 | | Etotal =65.582 grad(E)=0.215 E(BOND)=50.585 E(ANGL)=28.006 | | E(DIHE)=4.336 E(IMPR)=9.569 E(VDW )=31.154 E(ELEC)=62.876 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1277.503 E(kin)=7168.932 temperature=500.218 | | Etotal =-8446.435 grad(E)=35.399 E(BOND)=2241.437 E(ANGL)=2044.652 | | E(DIHE)=2317.261 E(IMPR)=198.448 E(VDW )=384.450 E(ELEC)=-15696.956 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=50.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.990 E(kin)=51.929 temperature=3.623 | | Etotal =89.950 grad(E)=0.332 E(BOND)=48.653 E(ANGL)=47.480 | | E(DIHE)=20.191 E(IMPR)=12.430 E(VDW )=39.235 E(ELEC)=55.850 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=8.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.02327 0.06587 -0.04689 ang. mom. [amu A/ps] :-141098.86813-147175.40240-290930.59610 kin. ener. [Kcal/mol] : 2.03365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-1679.628 E(kin)=6660.419 temperature=464.736 | | Etotal =-8340.046 grad(E)=34.819 E(BOND)=2269.603 E(ANGL)=2103.781 | | E(DIHE)=2300.702 E(IMPR)=288.266 E(VDW )=304.141 E(ELEC)=-15681.636 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=55.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1929.501 E(kin)=6798.515 temperature=474.372 | | Etotal =-8728.016 grad(E)=34.672 E(BOND)=2220.578 E(ANGL)=1893.955 | | E(DIHE)=2284.248 E(IMPR)=224.667 E(VDW )=339.169 E(ELEC)=-15742.806 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=40.118 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1811.577 E(kin)=6841.198 temperature=477.350 | | Etotal =-8652.775 grad(E)=34.628 E(BOND)=2186.821 E(ANGL)=1950.664 | | E(DIHE)=2289.343 E(IMPR)=249.727 E(VDW )=366.919 E(ELEC)=-15764.158 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=51.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.877 E(kin)=59.995 temperature=4.186 | | Etotal =117.503 grad(E)=0.342 E(BOND)=46.135 E(ANGL)=55.521 | | E(DIHE)=11.552 E(IMPR)=17.031 E(VDW )=26.805 E(ELEC)=62.882 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=4.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2104.879 E(kin)=6880.135 temperature=480.067 | | Etotal =-8985.014 grad(E)=34.101 E(BOND)=2183.781 E(ANGL)=1797.084 | | E(DIHE)=2278.658 E(IMPR)=209.443 E(VDW )=341.396 E(ELEC)=-15843.381 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=40.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1996.635 E(kin)=6831.109 temperature=476.646 | | Etotal =-8827.745 grad(E)=34.351 E(BOND)=2159.422 E(ANGL)=1893.693 | | E(DIHE)=2291.315 E(IMPR)=215.778 E(VDW )=283.723 E(ELEC)=-15737.364 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=52.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.402 E(kin)=43.125 temperature=3.009 | | Etotal =69.387 grad(E)=0.266 E(BOND)=39.536 E(ANGL)=38.929 | | E(DIHE)=8.836 E(IMPR)=8.484 E(VDW )=28.391 E(ELEC)=36.501 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=5.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1904.106 E(kin)=6836.153 temperature=476.998 | | Etotal =-8740.260 grad(E)=34.489 E(BOND)=2173.121 E(ANGL)=1922.178 | | E(DIHE)=2290.329 E(IMPR)=232.752 E(VDW )=325.321 E(ELEC)=-15750.761 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=52.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.899 E(kin)=52.488 temperature=3.662 | | Etotal =130.247 grad(E)=0.336 E(BOND)=45.093 E(ANGL)=55.771 | | E(DIHE)=10.331 E(IMPR)=21.660 E(VDW )=49.927 E(ELEC)=53.129 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=5.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2057.696 E(kin)=6824.624 temperature=476.193 | | Etotal =-8882.320 grad(E)=34.420 E(BOND)=2175.513 E(ANGL)=1868.249 | | E(DIHE)=2308.665 E(IMPR)=210.022 E(VDW )=393.725 E(ELEC)=-15918.555 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=70.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2066.609 E(kin)=6801.259 temperature=474.563 | | Etotal =-8867.867 grad(E)=34.290 E(BOND)=2146.668 E(ANGL)=1892.557 | | E(DIHE)=2288.358 E(IMPR)=214.427 E(VDW )=337.705 E(ELEC)=-15810.209 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=49.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.239 E(kin)=51.030 temperature=3.561 | | Etotal =54.406 grad(E)=0.231 E(BOND)=49.046 E(ANGL)=40.981 | | E(DIHE)=14.151 E(IMPR)=8.493 E(VDW )=20.226 E(ELEC)=39.033 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1958.274 E(kin)=6824.522 temperature=476.186 | | Etotal =-8782.796 grad(E)=34.423 E(BOND)=2164.304 E(ANGL)=1912.305 | | E(DIHE)=2289.672 E(IMPR)=226.644 E(VDW )=329.449 E(ELEC)=-15770.577 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=51.149 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.715 E(kin)=54.546 temperature=3.806 | | Etotal =126.154 grad(E)=0.319 E(BOND)=48.093 E(ANGL)=53.183 | | E(DIHE)=11.780 E(IMPR)=20.284 E(VDW )=42.805 E(ELEC)=56.347 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=6.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1919.742 E(kin)=6807.703 temperature=475.013 | | Etotal =-8727.445 grad(E)=34.704 E(BOND)=2208.757 E(ANGL)=1885.640 | | E(DIHE)=2306.940 E(IMPR)=218.259 E(VDW )=326.855 E(ELEC)=-15748.629 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=59.823 | | 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)=-2018.502 E(kin)=6790.015 temperature=473.779 | | Etotal =-8808.516 grad(E)=34.348 E(BOND)=2151.775 E(ANGL)=1912.740 | | E(DIHE)=2304.203 E(IMPR)=219.750 E(VDW )=336.979 E(ELEC)=-15798.178 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=50.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.286 E(kin)=37.498 temperature=2.616 | | Etotal =59.683 grad(E)=0.202 E(BOND)=50.779 E(ANGL)=27.400 | | E(DIHE)=8.990 E(IMPR)=4.351 E(VDW )=34.429 E(ELEC)=69.945 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=9.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1973.331 E(kin)=6815.895 temperature=475.584 | | Etotal =-8789.226 grad(E)=34.404 E(BOND)=2161.172 E(ANGL)=1912.414 | | E(DIHE)=2293.305 E(IMPR)=224.920 E(VDW )=331.332 E(ELEC)=-15777.477 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=50.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.070 E(kin)=52.974 temperature=3.696 | | Etotal =113.801 grad(E)=0.296 E(BOND)=49.079 E(ANGL)=48.052 | | E(DIHE)=12.801 E(IMPR)=17.950 E(VDW )=41.002 E(ELEC)=61.214 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.01010 0.04340 -0.01492 ang. mom. [amu A/ps] :-277780.26564 51267.18489 92473.17899 kin. ener. [Kcal/mol] : 0.63447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-2149.370 E(kin)=6479.253 temperature=452.095 | | Etotal =-8628.623 grad(E)=34.297 E(BOND)=2170.010 E(ANGL)=1935.904 | | E(DIHE)=2306.940 E(IMPR)=305.562 E(VDW )=326.855 E(ELEC)=-15748.629 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=59.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2578.861 E(kin)=6497.782 temperature=453.388 | | Etotal =-9076.643 grad(E)=33.355 E(BOND)=2077.707 E(ANGL)=1781.223 | | E(DIHE)=2307.926 E(IMPR)=263.308 E(VDW )=356.862 E(ELEC)=-15947.416 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=70.406 | | 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)=-2438.485 E(kin)=6501.264 temperature=453.631 | | Etotal =-8939.749 grad(E)=33.917 E(BOND)=2063.746 E(ANGL)=1859.071 | | E(DIHE)=2295.562 E(IMPR)=265.292 E(VDW )=336.214 E(ELEC)=-15830.894 | | E(HARM)=0.000 E(CDIH)=14.211 E(NCS )=0.000 E(NOE )=57.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.945 E(kin)=50.988 temperature=3.558 | | Etotal =111.312 grad(E)=0.361 E(BOND)=43.319 E(ANGL)=48.790 | | E(DIHE)=13.281 E(IMPR)=12.032 E(VDW )=18.930 E(ELEC)=70.803 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=11.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2779.073 E(kin)=6498.333 temperature=453.426 | | Etotal =-9277.406 grad(E)=33.353 E(BOND)=2038.107 E(ANGL)=1759.554 | | E(DIHE)=2290.263 E(IMPR)=237.857 E(VDW )=361.446 E(ELEC)=-16023.133 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=43.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.872 E(kin)=6474.076 temperature=451.734 | | Etotal =-9145.948 grad(E)=33.610 E(BOND)=2042.230 E(ANGL)=1817.322 | | E(DIHE)=2296.848 E(IMPR)=253.791 E(VDW )=381.508 E(ELEC)=-16005.903 | | E(HARM)=0.000 E(CDIH)=14.261 E(NCS )=0.000 E(NOE )=53.995 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.083 E(kin)=35.410 temperature=2.471 | | Etotal =65.672 grad(E)=0.252 E(BOND)=35.399 E(ANGL)=34.536 | | E(DIHE)=7.919 E(IMPR)=12.934 E(VDW )=32.980 E(ELEC)=62.101 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=7.185 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2555.178 E(kin)=6487.670 temperature=452.682 | | Etotal =-9042.848 grad(E)=33.763 E(BOND)=2052.988 E(ANGL)=1838.197 | | E(DIHE)=2296.205 E(IMPR)=259.541 E(VDW )=358.861 E(ELEC)=-15918.398 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=55.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.949 E(kin)=45.952 temperature=3.206 | | Etotal =137.772 grad(E)=0.347 E(BOND)=40.995 E(ANGL)=47.141 | | E(DIHE)=10.953 E(IMPR)=13.751 E(VDW )=35.156 E(ELEC)=109.963 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=9.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2793.921 E(kin)=6442.206 temperature=449.510 | | Etotal =-9236.127 grad(E)=33.322 E(BOND)=1987.478 E(ANGL)=1820.015 | | E(DIHE)=2298.940 E(IMPR)=237.375 E(VDW )=457.909 E(ELEC)=-16098.350 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=54.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.142 E(kin)=6450.167 temperature=450.065 | | Etotal =-9263.308 grad(E)=33.404 E(BOND)=2022.130 E(ANGL)=1803.700 | | E(DIHE)=2280.981 E(IMPR)=240.892 E(VDW )=421.677 E(ELEC)=-16096.405 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=50.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.084 E(kin)=32.021 temperature=2.234 | | Etotal =31.748 grad(E)=0.198 E(BOND)=38.297 E(ANGL)=29.790 | | E(DIHE)=6.706 E(IMPR)=3.480 E(VDW )=26.005 E(ELEC)=36.028 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=5.702 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2641.166 E(kin)=6475.169 temperature=451.810 | | Etotal =-9116.335 grad(E)=33.644 E(BOND)=2042.702 E(ANGL)=1826.698 | | E(DIHE)=2291.130 E(IMPR)=253.325 E(VDW )=379.800 E(ELEC)=-15977.734 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=53.995 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.210 E(kin)=45.410 temperature=3.169 | | Etotal =154.242 grad(E)=0.349 E(BOND)=42.672 E(ANGL)=45.186 | | E(DIHE)=12.103 E(IMPR)=14.401 E(VDW )=43.889 E(ELEC)=124.641 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=8.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2825.660 E(kin)=6455.530 temperature=450.440 | | Etotal =-9281.189 grad(E)=33.746 E(BOND)=1996.311 E(ANGL)=1860.404 | | E(DIHE)=2308.895 E(IMPR)=235.286 E(VDW )=429.324 E(ELEC)=-16173.661 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=52.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2801.156 E(kin)=6455.305 temperature=450.424 | | Etotal =-9256.461 grad(E)=33.393 E(BOND)=2030.357 E(ANGL)=1808.087 | | E(DIHE)=2301.768 E(IMPR)=244.386 E(VDW )=391.154 E(ELEC)=-16090.772 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=46.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.977 E(kin)=43.149 temperature=3.011 | | Etotal =50.088 grad(E)=0.253 E(BOND)=36.650 E(ANGL)=41.658 | | E(DIHE)=6.373 E(IMPR)=8.675 E(VDW )=30.561 E(ELEC)=54.667 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2681.163 E(kin)=6470.203 temperature=451.463 | | Etotal =-9151.367 grad(E)=33.581 E(BOND)=2039.616 E(ANGL)=1822.045 | | E(DIHE)=2293.790 E(IMPR)=251.090 E(VDW )=382.638 E(ELEC)=-16005.993 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=52.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.174 E(kin)=45.673 temperature=3.187 | | Etotal =148.835 grad(E)=0.345 E(BOND)=41.594 E(ANGL)=45.057 | | E(DIHE)=11.884 E(IMPR)=13.760 E(VDW )=41.260 E(ELEC)=121.632 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=8.707 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.09683 0.02226 -0.01964 ang. mom. [amu A/ps] :-185644.52051-213260.08708-148879.06701 kin. ener. [Kcal/mol] : 2.94676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-3041.218 E(kin)=6130.979 temperature=427.794 | | Etotal =-9172.197 grad(E)=33.430 E(BOND)=1962.131 E(ANGL)=1909.462 | | E(DIHE)=2308.895 E(IMPR)=329.401 E(VDW )=429.324 E(ELEC)=-16173.661 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=52.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3381.025 E(kin)=6224.380 temperature=434.311 | | Etotal =-9605.405 grad(E)=32.717 E(BOND)=1946.192 E(ANGL)=1730.499 | | E(DIHE)=2303.051 E(IMPR)=282.853 E(VDW )=398.721 E(ELEC)=-16321.080 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=45.839 | | 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)=-3244.735 E(kin)=6135.152 temperature=428.085 | | Etotal =-9379.887 grad(E)=33.090 E(BOND)=2016.318 E(ANGL)=1790.888 | | E(DIHE)=2301.420 E(IMPR)=288.591 E(VDW )=384.727 E(ELEC)=-16224.157 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=50.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.924 E(kin)=42.693 temperature=2.979 | | Etotal =111.701 grad(E)=0.260 E(BOND)=38.506 E(ANGL)=44.607 | | E(DIHE)=7.253 E(IMPR)=13.848 E(VDW )=30.104 E(ELEC)=78.922 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3553.278 E(kin)=6045.651 temperature=421.840 | | Etotal =-9598.929 grad(E)=32.866 E(BOND)=1996.903 E(ANGL)=1697.470 | | E(DIHE)=2300.786 E(IMPR)=251.449 E(VDW )=483.560 E(ELEC)=-16399.093 | | E(HARM)=0.000 E(CDIH)=15.029 E(NCS )=0.000 E(NOE )=54.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3497.391 E(kin)=6108.656 temperature=426.236 | | Etotal =-9606.047 grad(E)=32.729 E(BOND)=1987.979 E(ANGL)=1736.282 | | E(DIHE)=2285.414 E(IMPR)=253.044 E(VDW )=460.293 E(ELEC)=-16390.139 | | E(HARM)=0.000 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=49.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.379 E(kin)=35.651 temperature=2.488 | | Etotal =34.490 grad(E)=0.168 E(BOND)=39.507 E(ANGL)=34.121 | | E(DIHE)=9.964 E(IMPR)=7.079 E(VDW )=28.087 E(ELEC)=50.360 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=8.741 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3371.063 E(kin)=6121.904 temperature=427.161 | | Etotal =-9492.967 grad(E)=32.910 E(BOND)=2002.148 E(ANGL)=1763.585 | | E(DIHE)=2293.417 E(IMPR)=270.817 E(VDW )=422.510 E(ELEC)=-16307.148 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=49.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.260 E(kin)=41.501 temperature=2.896 | | Etotal =140.073 grad(E)=0.283 E(BOND)=41.504 E(ANGL)=48.192 | | E(DIHE)=11.832 E(IMPR)=20.901 E(VDW )=47.698 E(ELEC)=106.160 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3614.987 E(kin)=6087.599 temperature=424.767 | | Etotal =-9702.585 grad(E)=32.414 E(BOND)=1937.965 E(ANGL)=1680.421 | | E(DIHE)=2279.344 E(IMPR)=286.476 E(VDW )=455.312 E(ELEC)=-16415.059 | | E(HARM)=0.000 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=60.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.243 E(kin)=6097.972 temperature=425.491 | | Etotal =-9670.215 grad(E)=32.601 E(BOND)=1977.880 E(ANGL)=1711.912 | | E(DIHE)=2280.397 E(IMPR)=274.354 E(VDW )=435.056 E(ELEC)=-16415.733 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=55.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.658 E(kin)=29.582 temperature=2.064 | | Etotal =38.930 grad(E)=0.189 E(BOND)=28.582 E(ANGL)=28.032 | | E(DIHE)=8.665 E(IMPR)=9.153 E(VDW )=45.673 E(ELEC)=49.035 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=10.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3438.123 E(kin)=6113.927 temperature=426.604 | | Etotal =-9552.050 grad(E)=32.807 E(BOND)=1994.059 E(ANGL)=1746.361 | | E(DIHE)=2289.077 E(IMPR)=271.996 E(VDW )=426.692 E(ELEC)=-16343.343 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=51.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.418 E(kin)=39.588 temperature=2.762 | | Etotal =143.412 grad(E)=0.294 E(BOND)=39.390 E(ANGL)=49.026 | | E(DIHE)=12.491 E(IMPR)=17.942 E(VDW )=47.404 E(ELEC)=104.570 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=8.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3533.584 E(kin)=6153.496 temperature=429.365 | | Etotal =-9687.081 grad(E)=32.502 E(BOND)=1924.974 E(ANGL)=1742.798 | | E(DIHE)=2284.399 E(IMPR)=279.877 E(VDW )=411.961 E(ELEC)=-16398.971 | | E(HARM)=0.000 E(CDIH)=16.823 E(NCS )=0.000 E(NOE )=51.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3543.012 E(kin)=6083.013 temperature=424.447 | | Etotal =-9626.025 grad(E)=32.644 E(BOND)=1978.336 E(ANGL)=1739.426 | | E(DIHE)=2285.305 E(IMPR)=279.915 E(VDW )=442.729 E(ELEC)=-16408.687 | | E(HARM)=0.000 E(CDIH)=13.146 E(NCS )=0.000 E(NOE )=43.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.200 E(kin)=30.577 temperature=2.134 | | Etotal =35.822 grad(E)=0.093 E(BOND)=33.073 E(ANGL)=28.687 | | E(DIHE)=3.834 E(IMPR)=6.668 E(VDW )=16.386 E(ELEC)=35.869 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=6.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3464.345 E(kin)=6106.198 temperature=426.065 | | Etotal =-9570.543 grad(E)=32.766 E(BOND)=1990.128 E(ANGL)=1744.627 | | E(DIHE)=2288.134 E(IMPR)=273.976 E(VDW )=430.701 E(ELEC)=-16359.679 | | E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=49.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.893 E(kin)=39.854 temperature=2.781 | | Etotal =129.507 grad(E)=0.269 E(BOND)=38.516 E(ANGL)=44.916 | | E(DIHE)=11.107 E(IMPR)=16.258 E(VDW )=42.434 E(ELEC)=96.558 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=8.657 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.06088 0.01737 -0.00164 ang. mom. [amu A/ps] :-117996.89976-147382.72690 69945.40805 kin. ener. [Kcal/mol] : 1.15216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-3769.018 E(kin)=5789.692 temperature=403.980 | | Etotal =-9558.710 grad(E)=32.256 E(BOND)=1891.352 E(ANGL)=1792.840 | | E(DIHE)=2284.399 E(IMPR)=391.828 E(VDW )=411.961 E(ELEC)=-16398.971 | | E(HARM)=0.000 E(CDIH)=16.823 E(NCS )=0.000 E(NOE )=51.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4192.328 E(kin)=5705.562 temperature=398.110 | | Etotal =-9897.890 grad(E)=32.010 E(BOND)=1935.473 E(ANGL)=1629.215 | | E(DIHE)=2275.017 E(IMPR)=275.176 E(VDW )=458.180 E(ELEC)=-16535.817 | | E(HARM)=0.000 E(CDIH)=17.438 E(NCS )=0.000 E(NOE )=47.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4023.898 E(kin)=5783.784 temperature=403.568 | | Etotal =-9807.682 grad(E)=31.815 E(BOND)=1935.480 E(ANGL)=1669.732 | | E(DIHE)=2282.046 E(IMPR)=308.770 E(VDW )=416.538 E(ELEC)=-16480.635 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=48.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.763 E(kin)=47.995 temperature=3.349 | | Etotal =123.674 grad(E)=0.363 E(BOND)=42.291 E(ANGL)=45.212 | | E(DIHE)=6.466 E(IMPR)=31.053 E(VDW )=16.097 E(ELEC)=54.560 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=7.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4300.823 E(kin)=5805.684 temperature=405.096 | | Etotal =-10106.507 grad(E)=31.171 E(BOND)=1828.683 E(ANGL)=1608.306 | | E(DIHE)=2293.864 E(IMPR)=270.056 E(VDW )=513.914 E(ELEC)=-16699.135 | | E(HARM)=0.000 E(CDIH)=14.470 E(NCS )=0.000 E(NOE )=63.335 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4256.342 E(kin)=5747.191 temperature=401.015 | | Etotal =-10003.533 grad(E)=31.471 E(BOND)=1905.391 E(ANGL)=1609.947 | | E(DIHE)=2290.509 E(IMPR)=275.056 E(VDW )=502.817 E(ELEC)=-16651.701 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=54.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.380 E(kin)=37.361 temperature=2.607 | | Etotal =49.495 grad(E)=0.154 E(BOND)=39.584 E(ANGL)=24.661 | | E(DIHE)=11.461 E(IMPR)=10.399 E(VDW )=14.151 E(ELEC)=53.726 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4140.120 E(kin)=5765.487 temperature=402.291 | | Etotal =-9905.607 grad(E)=31.643 E(BOND)=1920.435 E(ANGL)=1639.839 | | E(DIHE)=2286.278 E(IMPR)=291.913 E(VDW )=459.678 E(ELEC)=-16566.168 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=51.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.283 E(kin)=46.738 temperature=3.261 | | Etotal =135.875 grad(E)=0.328 E(BOND)=43.636 E(ANGL)=47.114 | | E(DIHE)=10.222 E(IMPR)=28.642 E(VDW )=45.724 E(ELEC)=101.230 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=6.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4459.431 E(kin)=5695.690 temperature=397.421 | | Etotal =-10155.121 grad(E)=31.322 E(BOND)=1862.402 E(ANGL)=1665.899 | | E(DIHE)=2263.661 E(IMPR)=268.909 E(VDW )=462.048 E(ELEC)=-16734.277 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=45.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4401.588 E(kin)=5749.483 temperature=401.175 | | Etotal =-10151.071 grad(E)=31.318 E(BOND)=1894.859 E(ANGL)=1612.324 | | E(DIHE)=2275.940 E(IMPR)=266.404 E(VDW )=503.131 E(ELEC)=-16760.984 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=48.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.466 E(kin)=31.963 temperature=2.230 | | Etotal =56.006 grad(E)=0.185 E(BOND)=40.932 E(ANGL)=25.402 | | E(DIHE)=8.623 E(IMPR)=5.775 E(VDW )=30.185 E(ELEC)=34.728 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4227.276 E(kin)=5760.153 temperature=401.919 | | Etotal =-9987.429 grad(E)=31.535 E(BOND)=1911.910 E(ANGL)=1630.668 | | E(DIHE)=2282.832 E(IMPR)=283.410 E(VDW )=474.162 E(ELEC)=-16631.107 | | E(HARM)=0.000 E(CDIH)=10.053 E(NCS )=0.000 E(NOE )=50.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.983 E(kin)=43.055 temperature=3.004 | | Etotal =163.533 grad(E)=0.326 E(BOND)=44.421 E(ANGL)=43.164 | | E(DIHE)=10.872 E(IMPR)=26.507 E(VDW )=46.012 E(ELEC)=125.171 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=6.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4352.438 E(kin)=5795.751 temperature=404.403 | | Etotal =-10148.189 grad(E)=31.405 E(BOND)=1845.414 E(ANGL)=1625.695 | | E(DIHE)=2281.088 E(IMPR)=261.295 E(VDW )=528.656 E(ELEC)=-16748.335 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=46.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4383.167 E(kin)=5722.605 temperature=399.299 | | Etotal =-10105.772 grad(E)=31.343 E(BOND)=1895.548 E(ANGL)=1601.411 | | E(DIHE)=2276.191 E(IMPR)=273.146 E(VDW )=494.163 E(ELEC)=-16704.910 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=48.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.911 E(kin)=33.122 temperature=2.311 | | Etotal =41.612 grad(E)=0.195 E(BOND)=43.868 E(ANGL)=32.708 | | E(DIHE)=6.389 E(IMPR)=7.282 E(VDW )=20.332 E(ELEC)=38.555 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=2.586 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4266.249 E(kin)=5750.766 temperature=401.264 | | Etotal =-10017.015 grad(E)=31.487 E(BOND)=1907.820 E(ANGL)=1623.353 | | E(DIHE)=2281.172 E(IMPR)=280.844 E(VDW )=479.162 E(ELEC)=-16649.558 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=50.153 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.280 E(kin)=43.919 temperature=3.065 | | Etotal =152.040 grad(E)=0.310 E(BOND)=44.846 E(ANGL)=42.723 | | E(DIHE)=10.350 E(IMPR)=23.664 E(VDW )=42.026 E(ELEC)=114.646 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=6.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.02133 0.02261 0.02806 ang. mom. [amu A/ps] : 97044.04672 166882.78164 17029.28782 kin. ener. [Kcal/mol] : 0.50372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-4662.241 E(kin)=5369.574 temperature=374.666 | | Etotal =-10031.814 grad(E)=31.220 E(BOND)=1812.407 E(ANGL)=1670.557 | | E(DIHE)=2281.088 E(IMPR)=365.814 E(VDW )=528.656 E(ELEC)=-16748.335 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=46.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5052.233 E(kin)=5371.486 temperature=374.800 | | Etotal =-10423.719 grad(E)=30.504 E(BOND)=1765.381 E(ANGL)=1573.877 | | E(DIHE)=2280.626 E(IMPR)=257.528 E(VDW )=481.003 E(ELEC)=-16848.589 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=60.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4899.954 E(kin)=5421.984 temperature=378.323 | | Etotal =-10321.938 grad(E)=30.501 E(BOND)=1804.251 E(ANGL)=1552.363 | | E(DIHE)=2285.146 E(IMPR)=299.656 E(VDW )=464.200 E(ELEC)=-16790.163 | | E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=52.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.661 E(kin)=32.931 temperature=2.298 | | Etotal =103.572 grad(E)=0.263 E(BOND)=36.259 E(ANGL)=36.261 | | E(DIHE)=7.753 E(IMPR)=27.204 E(VDW )=28.702 E(ELEC)=34.352 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=6.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5185.888 E(kin)=5393.961 temperature=376.368 | | Etotal =-10579.849 grad(E)=30.229 E(BOND)=1751.553 E(ANGL)=1493.296 | | E(DIHE)=2290.613 E(IMPR)=285.405 E(VDW )=522.439 E(ELEC)=-16992.939 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=58.232 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5098.585 E(kin)=5391.339 temperature=376.185 | | Etotal =-10489.924 grad(E)=30.228 E(BOND)=1785.922 E(ANGL)=1536.859 | | E(DIHE)=2284.265 E(IMPR)=268.610 E(VDW )=497.280 E(ELEC)=-16921.842 | | E(HARM)=0.000 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=50.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.404 E(kin)=26.154 temperature=1.825 | | Etotal =56.205 grad(E)=0.212 E(BOND)=31.900 E(ANGL)=34.203 | | E(DIHE)=8.828 E(IMPR)=12.741 E(VDW )=10.564 E(ELEC)=40.032 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4999.269 E(kin)=5406.662 temperature=377.254 | | Etotal =-10405.931 grad(E)=30.364 E(BOND)=1795.086 E(ANGL)=1544.611 | | E(DIHE)=2284.705 E(IMPR)=284.133 E(VDW )=480.740 E(ELEC)=-16856.002 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=51.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.873 E(kin)=33.451 temperature=2.334 | | Etotal =118.313 grad(E)=0.275 E(BOND)=35.358 E(ANGL)=36.090 | | E(DIHE)=8.320 E(IMPR)=26.309 E(VDW )=27.226 E(ELEC)=75.671 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=7.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5269.293 E(kin)=5359.358 temperature=373.953 | | Etotal =-10628.651 grad(E)=30.105 E(BOND)=1749.298 E(ANGL)=1502.436 | | E(DIHE)=2282.509 E(IMPR)=286.054 E(VDW )=608.859 E(ELEC)=-17127.645 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=60.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5217.779 E(kin)=5383.377 temperature=375.629 | | Etotal =-10601.155 grad(E)=30.079 E(BOND)=1777.519 E(ANGL)=1498.142 | | E(DIHE)=2279.255 E(IMPR)=282.782 E(VDW )=552.064 E(ELEC)=-17058.983 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=60.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.724 E(kin)=23.600 temperature=1.647 | | Etotal =38.423 grad(E)=0.200 E(BOND)=26.127 E(ANGL)=17.859 | | E(DIHE)=10.222 E(IMPR)=9.156 E(VDW )=26.698 E(ELEC)=43.660 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=7.202 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5072.106 E(kin)=5398.900 temperature=376.712 | | Etotal =-10471.006 grad(E)=30.269 E(BOND)=1789.231 E(ANGL)=1529.121 | | E(DIHE)=2282.888 E(IMPR)=283.683 E(VDW )=504.515 E(ELEC)=-16923.663 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=54.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.045 E(kin)=32.437 temperature=2.263 | | Etotal =135.254 grad(E)=0.286 E(BOND)=33.609 E(ANGL)=38.138 | | E(DIHE)=9.358 E(IMPR)=22.131 E(VDW )=43.154 E(ELEC)=116.656 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=8.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5256.898 E(kin)=5415.507 temperature=377.871 | | Etotal =-10672.405 grad(E)=30.031 E(BOND)=1741.288 E(ANGL)=1549.723 | | E(DIHE)=2272.139 E(IMPR)=282.676 E(VDW )=633.210 E(ELEC)=-17221.082 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=59.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5264.873 E(kin)=5374.338 temperature=374.999 | | Etotal =-10639.211 grad(E)=30.049 E(BOND)=1782.534 E(ANGL)=1523.505 | | E(DIHE)=2280.568 E(IMPR)=280.051 E(VDW )=659.472 E(ELEC)=-17227.498 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=53.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.335 E(kin)=22.048 temperature=1.538 | | Etotal =23.150 grad(E)=0.106 E(BOND)=29.328 E(ANGL)=28.350 | | E(DIHE)=4.917 E(IMPR)=9.342 E(VDW )=25.990 E(ELEC)=36.325 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=7.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5120.298 E(kin)=5392.760 temperature=376.284 | | Etotal =-10513.057 grad(E)=30.214 E(BOND)=1787.556 E(ANGL)=1527.717 | | E(DIHE)=2282.308 E(IMPR)=282.775 E(VDW )=543.254 E(ELEC)=-16999.622 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=54.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.294 E(kin)=31.996 temperature=2.233 | | Etotal =138.416 grad(E)=0.271 E(BOND)=32.720 E(ANGL)=36.024 | | E(DIHE)=8.529 E(IMPR)=19.790 E(VDW )=77.896 E(ELEC)=166.870 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.02536 0.02522 -0.05369 ang. mom. [amu A/ps] : 36344.90622-198775.06631-169466.19752 kin. ener. [Kcal/mol] : 1.19550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-5433.701 E(kin)=5108.067 temperature=356.419 | | Etotal =-10541.767 grad(E)=29.959 E(BOND)=1712.968 E(ANGL)=1595.610 | | E(DIHE)=2272.139 E(IMPR)=395.747 E(VDW )=633.210 E(ELEC)=-17221.082 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=59.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5863.627 E(kin)=5032.941 temperature=351.177 | | Etotal =-10896.568 grad(E)=29.743 E(BOND)=1749.113 E(ANGL)=1393.717 | | E(DIHE)=2271.519 E(IMPR)=274.695 E(VDW )=645.354 E(ELEC)=-17299.641 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=57.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5708.330 E(kin)=5068.477 temperature=353.657 | | Etotal =-10776.807 grad(E)=29.774 E(BOND)=1754.911 E(ANGL)=1488.556 | | E(DIHE)=2271.205 E(IMPR)=303.193 E(VDW )=655.408 E(ELEC)=-17313.948 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=53.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.060 E(kin)=44.665 temperature=3.117 | | Etotal =105.939 grad(E)=0.270 E(BOND)=40.097 E(ANGL)=44.959 | | E(DIHE)=6.450 E(IMPR)=24.374 E(VDW )=19.102 E(ELEC)=38.459 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5976.521 E(kin)=5064.291 temperature=353.365 | | Etotal =-11040.811 grad(E)=29.164 E(BOND)=1666.099 E(ANGL)=1406.784 | | E(DIHE)=2280.158 E(IMPR)=255.932 E(VDW )=618.758 E(ELEC)=-17337.624 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=61.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5935.074 E(kin)=5029.684 temperature=350.950 | | Etotal =-10964.758 grad(E)=29.451 E(BOND)=1733.728 E(ANGL)=1424.525 | | E(DIHE)=2285.060 E(IMPR)=264.437 E(VDW )=644.977 E(ELEC)=-17382.506 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=59.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.950 E(kin)=25.459 temperature=1.776 | | Etotal =36.049 grad(E)=0.187 E(BOND)=30.415 E(ANGL)=18.350 | | E(DIHE)=11.632 E(IMPR)=7.689 E(VDW )=25.165 E(ELEC)=34.991 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5821.702 E(kin)=5049.080 temperature=352.303 | | Etotal =-10870.782 grad(E)=29.612 E(BOND)=1744.320 E(ANGL)=1456.541 | | E(DIHE)=2278.132 E(IMPR)=283.815 E(VDW )=650.193 E(ELEC)=-17348.227 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=56.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.438 E(kin)=41.204 temperature=2.875 | | Etotal =122.852 grad(E)=0.283 E(BOND)=37.129 E(ANGL)=46.947 | | E(DIHE)=11.681 E(IMPR)=26.498 E(VDW )=22.941 E(ELEC)=50.267 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=4.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6143.503 E(kin)=5002.033 temperature=349.021 | | Etotal =-11145.535 grad(E)=29.286 E(BOND)=1673.804 E(ANGL)=1422.566 | | E(DIHE)=2287.110 E(IMPR)=247.537 E(VDW )=629.971 E(ELEC)=-17468.334 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=53.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6063.206 E(kin)=5035.499 temperature=351.356 | | Etotal =-11098.705 grad(E)=29.281 E(BOND)=1718.351 E(ANGL)=1422.231 | | E(DIHE)=2293.184 E(IMPR)=263.465 E(VDW )=661.036 E(ELEC)=-17516.443 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=52.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.349 E(kin)=30.334 temperature=2.117 | | Etotal =57.197 grad(E)=0.222 E(BOND)=28.968 E(ANGL)=28.949 | | E(DIHE)=5.810 E(IMPR)=11.983 E(VDW )=32.169 E(ELEC)=70.441 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=5.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5902.203 E(kin)=5044.553 temperature=351.988 | | Etotal =-10946.757 grad(E)=29.502 E(BOND)=1735.663 E(ANGL)=1445.104 | | E(DIHE)=2283.149 E(IMPR)=277.032 E(VDW )=653.807 E(ELEC)=-17404.299 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=55.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.156 E(kin)=38.465 temperature=2.684 | | Etotal =150.653 grad(E)=0.307 E(BOND)=36.724 E(ANGL)=44.836 | | E(DIHE)=12.352 E(IMPR)=24.657 E(VDW )=26.868 E(ELEC)=98.115 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6197.793 E(kin)=4998.679 temperature=348.787 | | Etotal =-11196.472 grad(E)=29.508 E(BOND)=1716.711 E(ANGL)=1401.506 | | E(DIHE)=2299.357 E(IMPR)=285.372 E(VDW )=606.880 E(ELEC)=-17565.394 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=51.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6155.293 E(kin)=5023.875 temperature=350.545 | | Etotal =-11179.169 grad(E)=29.143 E(BOND)=1703.944 E(ANGL)=1396.047 | | E(DIHE)=2293.406 E(IMPR)=263.183 E(VDW )=643.876 E(ELEC)=-17536.913 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=49.209 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.467 E(kin)=27.854 temperature=1.944 | | Etotal =39.076 grad(E)=0.270 E(BOND)=29.926 E(ANGL)=21.886 | | E(DIHE)=7.483 E(IMPR)=8.693 E(VDW )=23.713 E(ELEC)=45.972 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=3.442 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5965.476 E(kin)=5039.384 temperature=351.627 | | Etotal =-11004.860 grad(E)=29.412 E(BOND)=1727.734 E(ANGL)=1432.840 | | E(DIHE)=2285.714 E(IMPR)=273.570 E(VDW )=651.324 E(ELEC)=-17437.452 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=53.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.913 E(kin)=37.199 temperature=2.596 | | Etotal =165.928 grad(E)=0.336 E(BOND)=37.736 E(ANGL)=45.593 | | E(DIHE)=12.171 E(IMPR)=22.602 E(VDW )=26.467 E(ELEC)=105.099 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=5.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.01180 -0.03829 -0.02959 ang. mom. [amu A/ps] : -80393.54902 -64435.71437 54230.00846 kin. ener. [Kcal/mol] : 0.71276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-6413.400 E(kin)=4656.102 temperature=324.883 | | Etotal =-11069.501 grad(E)=29.489 E(BOND)=1688.733 E(ANGL)=1442.305 | | E(DIHE)=2299.357 E(IMPR)=399.521 E(VDW )=606.880 E(ELEC)=-17565.394 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=51.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6811.563 E(kin)=4738.069 temperature=330.602 | | Etotal =-11549.632 grad(E)=28.466 E(BOND)=1558.241 E(ANGL)=1401.075 | | E(DIHE)=2299.796 E(IMPR)=256.673 E(VDW )=548.992 E(ELEC)=-17674.636 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=54.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6621.760 E(kin)=4707.980 temperature=328.503 | | Etotal =-11329.741 grad(E)=28.958 E(BOND)=1659.588 E(ANGL)=1387.137 | | E(DIHE)=2309.872 E(IMPR)=271.345 E(VDW )=606.093 E(ELEC)=-17629.380 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=57.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.782 E(kin)=27.625 temperature=1.928 | | Etotal =118.784 grad(E)=0.241 E(BOND)=36.226 E(ANGL)=34.611 | | E(DIHE)=6.258 E(IMPR)=36.016 E(VDW )=22.474 E(ELEC)=43.382 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6963.915 E(kin)=4633.711 temperature=323.321 | | Etotal =-11597.626 grad(E)=28.979 E(BOND)=1612.539 E(ANGL)=1359.571 | | E(DIHE)=2281.220 E(IMPR)=237.547 E(VDW )=657.900 E(ELEC)=-17812.905 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=60.231 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6897.145 E(kin)=4675.767 temperature=326.255 | | Etotal =-11572.911 grad(E)=28.556 E(BOND)=1623.800 E(ANGL)=1358.327 | | E(DIHE)=2292.255 E(IMPR)=251.248 E(VDW )=626.519 E(ELEC)=-17783.844 | | E(HARM)=0.000 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=51.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.276 E(kin)=35.649 temperature=2.487 | | Etotal =50.360 grad(E)=0.310 E(BOND)=27.963 E(ANGL)=23.810 | | E(DIHE)=9.844 E(IMPR)=9.558 E(VDW )=44.693 E(ELEC)=48.110 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6759.452 E(kin)=4691.874 temperature=327.379 | | Etotal =-11451.326 grad(E)=28.757 E(BOND)=1641.694 E(ANGL)=1372.732 | | E(DIHE)=2301.063 E(IMPR)=261.296 E(VDW )=616.306 E(ELEC)=-17706.612 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=54.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.792 E(kin)=35.727 temperature=2.493 | | Etotal =152.006 grad(E)=0.343 E(BOND)=36.977 E(ANGL)=33.014 | | E(DIHE)=12.067 E(IMPR)=28.200 E(VDW )=36.818 E(ELEC)=89.795 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6963.104 E(kin)=4649.032 temperature=324.390 | | Etotal =-11612.135 grad(E)=28.928 E(BOND)=1618.381 E(ANGL)=1388.479 | | E(DIHE)=2275.367 E(IMPR)=253.042 E(VDW )=775.362 E(ELEC)=-17983.292 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=45.871 | | 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)=-6961.306 E(kin)=4658.079 temperature=325.021 | | Etotal =-11619.385 grad(E)=28.444 E(BOND)=1621.896 E(ANGL)=1354.422 | | E(DIHE)=2287.095 E(IMPR)=246.665 E(VDW )=755.117 E(ELEC)=-17944.760 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=52.808 | | 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)=6.266 E(kin)=30.048 temperature=2.097 | | Etotal =32.656 grad(E)=0.371 E(BOND)=27.081 E(ANGL)=28.599 | | E(DIHE)=7.073 E(IMPR)=13.336 E(VDW )=36.907 E(ELEC)=46.893 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=4.118 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6826.737 E(kin)=4680.609 temperature=326.593 | | Etotal =-11507.346 grad(E)=28.652 E(BOND)=1635.095 E(ANGL)=1366.629 | | E(DIHE)=2296.407 E(IMPR)=256.419 E(VDW )=662.576 E(ELEC)=-17785.995 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=53.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.173 E(kin)=37.493 temperature=2.616 | | Etotal =148.445 grad(E)=0.382 E(BOND)=35.258 E(ANGL)=32.768 | | E(DIHE)=12.534 E(IMPR)=25.239 E(VDW )=75.097 E(ELEC)=136.790 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=5.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7022.739 E(kin)=4681.403 temperature=326.649 | | Etotal =-11704.141 grad(E)=28.348 E(BOND)=1625.486 E(ANGL)=1388.520 | | E(DIHE)=2269.538 E(IMPR)=243.214 E(VDW )=667.890 E(ELEC)=-17961.648 | | E(HARM)=0.000 E(CDIH)=13.384 E(NCS )=0.000 E(NOE )=49.475 | | 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)=-7019.483 E(kin)=4665.259 temperature=325.522 | | Etotal =-11684.743 grad(E)=28.340 E(BOND)=1616.160 E(ANGL)=1369.968 | | E(DIHE)=2270.375 E(IMPR)=245.639 E(VDW )=701.729 E(ELEC)=-17951.996 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=52.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.834 E(kin)=36.370 temperature=2.538 | | Etotal =37.599 grad(E)=0.383 E(BOND)=21.166 E(ANGL)=32.328 | | E(DIHE)=4.930 E(IMPR)=8.774 E(VDW )=33.348 E(ELEC)=39.448 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6874.923 E(kin)=4676.771 temperature=326.325 | | Etotal =-11551.695 grad(E)=28.574 E(BOND)=1630.361 E(ANGL)=1367.464 | | E(DIHE)=2289.899 E(IMPR)=253.724 E(VDW )=672.364 E(ELEC)=-17827.495 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=53.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.133 E(kin)=37.804 temperature=2.638 | | Etotal =150.933 grad(E)=0.406 E(BOND)=33.340 E(ANGL)=32.691 | | E(DIHE)=15.842 E(IMPR)=22.777 E(VDW )=69.247 E(ELEC)=139.963 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=6.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.00629 0.00778 0.00788 ang. mom. [amu A/ps] : 4491.84036 -17468.31246 89353.96021 kin. ener. [Kcal/mol] : 0.04661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-7258.138 E(kin)=4337.206 temperature=302.632 | | Etotal =-11595.343 grad(E)=28.378 E(BOND)=1598.909 E(ANGL)=1429.081 | | E(DIHE)=2269.538 E(IMPR)=338.028 E(VDW )=667.890 E(ELEC)=-17961.648 | | E(HARM)=0.000 E(CDIH)=13.384 E(NCS )=0.000 E(NOE )=49.475 | | 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 592448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7699.903 E(kin)=4329.500 temperature=302.094 | | Etotal =-12029.403 grad(E)=27.066 E(BOND)=1529.876 E(ANGL)=1296.329 | | E(DIHE)=2284.697 E(IMPR)=233.978 E(VDW )=751.322 E(ELEC)=-18184.196 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=50.742 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7522.719 E(kin)=4353.299 temperature=303.755 | | Etotal =-11876.018 grad(E)=27.375 E(BOND)=1580.090 E(ANGL)=1305.513 | | E(DIHE)=2287.019 E(IMPR)=257.516 E(VDW )=669.254 E(ELEC)=-18040.117 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=54.577 | | 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)=127.038 E(kin)=38.700 temperature=2.700 | | Etotal =115.176 grad(E)=0.455 E(BOND)=32.490 E(ANGL)=36.324 | | E(DIHE)=10.635 E(IMPR)=22.870 E(VDW )=36.087 E(ELEC)=86.732 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7813.242 E(kin)=4234.859 temperature=295.491 | | Etotal =-12048.101 grad(E)=26.743 E(BOND)=1545.054 E(ANGL)=1251.296 | | E(DIHE)=2280.217 E(IMPR)=256.665 E(VDW )=769.620 E(ELEC)=-18225.987 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=59.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7753.523 E(kin)=4309.932 temperature=300.729 | | Etotal =-12063.455 grad(E)=27.021 E(BOND)=1547.795 E(ANGL)=1260.550 | | E(DIHE)=2295.170 E(IMPR)=238.409 E(VDW )=739.678 E(ELEC)=-18209.257 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=56.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.336 E(kin)=37.896 temperature=2.644 | | Etotal =51.841 grad(E)=0.309 E(BOND)=25.450 E(ANGL)=31.414 | | E(DIHE)=9.423 E(IMPR)=7.696 E(VDW )=14.043 E(ELEC)=17.619 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7638.121 E(kin)=4331.615 temperature=302.242 | | Etotal =-11969.737 grad(E)=27.198 E(BOND)=1563.943 E(ANGL)=1283.031 | | E(DIHE)=2291.094 E(IMPR)=247.963 E(VDW )=704.466 E(ELEC)=-18124.687 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=55.447 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.734 E(kin)=44.012 temperature=3.071 | | Etotal =129.459 grad(E)=0.428 E(BOND)=33.353 E(ANGL)=40.725 | | E(DIHE)=10.843 E(IMPR)=19.555 E(VDW )=44.605 E(ELEC)=105.207 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=5.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7952.628 E(kin)=4327.630 temperature=301.964 | | Etotal =-12280.258 grad(E)=26.461 E(BOND)=1497.790 E(ANGL)=1235.900 | | E(DIHE)=2301.134 E(IMPR)=229.275 E(VDW )=770.742 E(ELEC)=-18374.294 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=52.335 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7872.548 E(kin)=4319.034 temperature=301.364 | | Etotal =-12191.582 grad(E)=26.837 E(BOND)=1538.678 E(ANGL)=1254.595 | | E(DIHE)=2289.265 E(IMPR)=234.819 E(VDW )=782.820 E(ELEC)=-18350.999 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=52.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.426 E(kin)=34.899 temperature=2.435 | | Etotal =66.800 grad(E)=0.279 E(BOND)=26.801 E(ANGL)=24.716 | | E(DIHE)=11.666 E(IMPR)=12.403 E(VDW )=20.262 E(ELEC)=75.730 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7716.264 E(kin)=4327.421 temperature=301.949 | | Etotal =-12043.685 grad(E)=27.078 E(BOND)=1555.521 E(ANGL)=1273.552 | | E(DIHE)=2290.485 E(IMPR)=243.581 E(VDW )=730.584 E(ELEC)=-18200.125 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=54.347 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.742 E(kin)=41.624 temperature=2.904 | | Etotal =153.614 grad(E)=0.421 E(BOND)=33.509 E(ANGL)=38.588 | | E(DIHE)=11.157 E(IMPR)=18.563 E(VDW )=53.174 E(ELEC)=143.778 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=4.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8005.228 E(kin)=4216.408 temperature=294.203 | | Etotal =-12221.635 grad(E)=27.141 E(BOND)=1574.339 E(ANGL)=1203.510 | | E(DIHE)=2281.783 E(IMPR)=255.934 E(VDW )=841.017 E(ELEC)=-18448.153 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=61.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7979.574 E(kin)=4305.088 temperature=300.391 | | Etotal =-12284.662 grad(E)=26.672 E(BOND)=1534.274 E(ANGL)=1226.020 | | E(DIHE)=2295.741 E(IMPR)=228.411 E(VDW )=787.924 E(ELEC)=-18420.532 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=55.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.839 E(kin)=33.680 temperature=2.350 | | Etotal =34.940 grad(E)=0.226 E(BOND)=35.998 E(ANGL)=19.346 | | E(DIHE)=6.985 E(IMPR)=12.001 E(VDW )=19.026 E(ELEC)=30.754 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7782.091 E(kin)=4321.838 temperature=301.560 | | Etotal =-12103.929 grad(E)=26.976 E(BOND)=1550.209 E(ANGL)=1261.669 | | E(DIHE)=2291.799 E(IMPR)=239.789 E(VDW )=744.919 E(ELEC)=-18255.226 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=54.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.861 E(kin)=40.945 temperature=2.857 | | Etotal =169.974 grad(E)=0.420 E(BOND)=35.366 E(ANGL)=40.422 | | E(DIHE)=10.523 E(IMPR)=18.374 E(VDW )=53.175 E(ELEC)=157.637 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.00497 0.03753 0.05242 ang. mom. [amu A/ps] : 103007.98209-217418.32767 -10255.04504 kin. ener. [Kcal/mol] : 1.20128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-8219.040 E(kin)=3907.875 temperature=272.675 | | Etotal =-12126.915 grad(E)=27.329 E(BOND)=1550.991 E(ANGL)=1240.793 | | E(DIHE)=2281.783 E(IMPR)=336.720 E(VDW )=841.017 E(ELEC)=-18448.153 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=61.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8690.448 E(kin)=3976.948 temperature=277.495 | | Etotal =-12667.396 grad(E)=25.768 E(BOND)=1477.866 E(ANGL)=1142.119 | | E(DIHE)=2282.763 E(IMPR)=245.769 E(VDW )=810.630 E(ELEC)=-18679.273 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=48.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8496.146 E(kin)=3999.517 temperature=279.069 | | Etotal =-12495.663 grad(E)=26.140 E(BOND)=1505.094 E(ANGL)=1163.494 | | E(DIHE)=2284.698 E(IMPR)=239.430 E(VDW )=812.810 E(ELEC)=-18564.787 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=56.417 | | 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)=151.526 E(kin)=35.484 temperature=2.476 | | Etotal =137.509 grad(E)=0.425 E(BOND)=31.506 E(ANGL)=39.830 | | E(DIHE)=6.990 E(IMPR)=17.993 E(VDW )=24.770 E(ELEC)=73.400 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8783.171 E(kin)=3971.603 temperature=277.122 | | Etotal =-12754.774 grad(E)=25.779 E(BOND)=1508.311 E(ANGL)=1141.662 | | E(DIHE)=2281.395 E(IMPR)=224.252 E(VDW )=881.485 E(ELEC)=-18865.827 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=66.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8731.241 E(kin)=3952.777 temperature=275.808 | | Etotal =-12684.018 grad(E)=25.768 E(BOND)=1478.296 E(ANGL)=1145.391 | | E(DIHE)=2286.398 E(IMPR)=234.536 E(VDW )=831.873 E(ELEC)=-18722.289 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=54.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.613 E(kin)=20.071 temperature=1.400 | | Etotal =33.023 grad(E)=0.177 E(BOND)=21.285 E(ANGL)=25.700 | | E(DIHE)=9.388 E(IMPR)=9.377 E(VDW )=33.547 E(ELEC)=57.187 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8613.693 E(kin)=3976.147 temperature=277.439 | | Etotal =-12589.840 grad(E)=25.954 E(BOND)=1491.695 E(ANGL)=1154.442 | | E(DIHE)=2285.548 E(IMPR)=236.983 E(VDW )=822.341 E(ELEC)=-18643.538 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=55.401 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.784 E(kin)=37.110 temperature=2.589 | | Etotal =137.365 grad(E)=0.375 E(BOND)=30.039 E(ANGL)=34.719 | | E(DIHE)=8.320 E(IMPR)=14.554 E(VDW )=30.989 E(ELEC)=102.619 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8844.572 E(kin)=3910.340 temperature=272.847 | | Etotal =-12754.912 grad(E)=25.662 E(BOND)=1480.229 E(ANGL)=1155.832 | | E(DIHE)=2280.068 E(IMPR)=208.114 E(VDW )=870.937 E(ELEC)=-18821.816 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=63.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8835.879 E(kin)=3946.496 temperature=275.370 | | Etotal =-12782.375 grad(E)=25.604 E(BOND)=1470.444 E(ANGL)=1126.649 | | E(DIHE)=2287.068 E(IMPR)=220.908 E(VDW )=856.669 E(ELEC)=-18811.867 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=60.509 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.328 E(kin)=27.795 temperature=1.939 | | Etotal =24.523 grad(E)=0.151 E(BOND)=18.629 E(ANGL)=18.188 | | E(DIHE)=9.666 E(IMPR)=8.875 E(VDW )=20.609 E(ELEC)=25.174 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8687.755 E(kin)=3966.263 temperature=276.749 | | Etotal =-12654.018 grad(E)=25.837 E(BOND)=1484.611 E(ANGL)=1145.178 | | E(DIHE)=2286.055 E(IMPR)=231.625 E(VDW )=833.784 E(ELEC)=-18699.648 | | E(HARM)=0.000 E(CDIH)=7.273 E(NCS )=0.000 E(NOE )=57.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.539 E(kin)=37.027 temperature=2.584 | | Etotal =144.974 grad(E)=0.359 E(BOND)=28.594 E(ANGL)=32.947 | | E(DIHE)=8.821 E(IMPR)=14.996 E(VDW )=32.306 E(ELEC)=116.311 | | E(HARM)=0.000 E(CDIH)=2.146 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 597554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8883.997 E(kin)=3939.696 temperature=274.895 | | Etotal =-12823.693 grad(E)=25.822 E(BOND)=1459.669 E(ANGL)=1169.956 | | E(DIHE)=2286.863 E(IMPR)=218.275 E(VDW )=886.319 E(ELEC)=-18896.048 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=45.319 | | 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)=-8836.886 E(kin)=3947.746 temperature=275.457 | | Etotal =-12784.632 grad(E)=25.650 E(BOND)=1474.540 E(ANGL)=1136.838 | | E(DIHE)=2280.404 E(IMPR)=224.206 E(VDW )=885.028 E(ELEC)=-18843.979 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=50.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.596 E(kin)=27.236 temperature=1.900 | | Etotal =37.735 grad(E)=0.318 E(BOND)=21.660 E(ANGL)=19.684 | | E(DIHE)=4.225 E(IMPR)=9.194 E(VDW )=9.496 E(ELEC)=33.895 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8725.038 E(kin)=3961.634 temperature=276.426 | | Etotal =-12686.672 grad(E)=25.791 E(BOND)=1482.093 E(ANGL)=1143.093 | | E(DIHE)=2284.642 E(IMPR)=229.770 E(VDW )=846.595 E(ELEC)=-18735.731 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.116 E(kin)=35.749 temperature=2.494 | | Etotal =138.989 grad(E)=0.358 E(BOND)=27.377 E(ANGL)=30.398 | | E(DIHE)=8.295 E(IMPR)=14.146 E(VDW )=36.023 E(ELEC)=119.747 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.01549 -0.01791 -0.00765 ang. mom. [amu A/ps] : 33003.92484-138256.21174 -48732.33990 kin. ener. [Kcal/mol] : 0.17786 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-9173.782 E(kin)=3565.115 temperature=248.759 | | Etotal =-12738.897 grad(E)=26.080 E(BOND)=1438.312 E(ANGL)=1208.077 | | E(DIHE)=2286.863 E(IMPR)=286.306 E(VDW )=886.319 E(ELEC)=-18896.048 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=45.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9613.016 E(kin)=3636.539 temperature=253.742 | | Etotal =-13249.556 grad(E)=24.531 E(BOND)=1365.270 E(ANGL)=1078.886 | | E(DIHE)=2310.087 E(IMPR)=205.218 E(VDW )=967.880 E(ELEC)=-19247.899 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=58.335 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9399.243 E(kin)=3637.828 temperature=253.832 | | Etotal =-13037.070 grad(E)=25.160 E(BOND)=1411.278 E(ANGL)=1103.231 | | E(DIHE)=2293.543 E(IMPR)=223.661 E(VDW )=913.377 E(ELEC)=-19042.610 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=53.278 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.626 E(kin)=28.782 temperature=2.008 | | Etotal =130.775 grad(E)=0.388 E(BOND)=29.813 E(ANGL)=38.397 | | E(DIHE)=7.475 E(IMPR)=11.412 E(VDW )=35.007 E(ELEC)=123.600 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=6.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9703.727 E(kin)=3550.303 temperature=247.725 | | Etotal =-13254.030 grad(E)=24.616 E(BOND)=1458.234 E(ANGL)=1053.176 | | E(DIHE)=2291.123 E(IMPR)=206.343 E(VDW )=962.302 E(ELEC)=-19288.847 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=57.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9638.876 E(kin)=3591.748 temperature=250.617 | | Etotal =-13230.623 grad(E)=24.770 E(BOND)=1393.190 E(ANGL)=1059.254 | | E(DIHE)=2301.839 E(IMPR)=209.343 E(VDW )=977.803 E(ELEC)=-19239.120 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=59.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.735 E(kin)=25.909 temperature=1.808 | | Etotal =41.961 grad(E)=0.219 E(BOND)=30.281 E(ANGL)=21.736 | | E(DIHE)=4.955 E(IMPR)=6.131 E(VDW )=33.798 E(ELEC)=24.231 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9519.059 E(kin)=3614.788 temperature=252.225 | | Etotal =-13133.847 grad(E)=24.965 E(BOND)=1402.234 E(ANGL)=1081.243 | | E(DIHE)=2297.691 E(IMPR)=216.502 E(VDW )=945.590 E(ELEC)=-19140.865 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=56.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.645 E(kin)=35.787 temperature=2.497 | | Etotal =137.103 grad(E)=0.370 E(BOND)=31.379 E(ANGL)=38.169 | | E(DIHE)=7.577 E(IMPR)=11.626 E(VDW )=47.133 E(ELEC)=132.613 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9693.565 E(kin)=3572.301 temperature=249.260 | | Etotal =-13265.866 grad(E)=24.548 E(BOND)=1377.941 E(ANGL)=1080.566 | | E(DIHE)=2279.548 E(IMPR)=209.270 E(VDW )=1004.116 E(ELEC)=-19275.570 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=53.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9731.238 E(kin)=3582.135 temperature=249.946 | | Etotal =-13313.373 grad(E)=24.605 E(BOND)=1379.898 E(ANGL)=1059.308 | | E(DIHE)=2283.542 E(IMPR)=212.650 E(VDW )=981.017 E(ELEC)=-19288.292 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=52.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.834 E(kin)=26.119 temperature=1.822 | | Etotal =32.916 grad(E)=0.172 E(BOND)=24.590 E(ANGL)=18.537 | | E(DIHE)=4.627 E(IMPR)=9.126 E(VDW )=20.154 E(ELEC)=32.675 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9589.785 E(kin)=3603.904 temperature=251.465 | | Etotal =-13193.689 grad(E)=24.845 E(BOND)=1394.789 E(ANGL)=1073.931 | | E(DIHE)=2292.975 E(IMPR)=215.218 E(VDW )=957.399 E(ELEC)=-19190.007 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=54.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.303 E(kin)=36.306 temperature=2.533 | | Etotal =141.615 grad(E)=0.361 E(BOND)=31.126 E(ANGL)=34.536 | | E(DIHE)=9.482 E(IMPR)=11.008 E(VDW )=43.536 E(ELEC)=130.038 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=5.931 | | 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 605050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9762.427 E(kin)=3617.935 temperature=252.444 | | Etotal =-13380.362 grad(E)=24.770 E(BOND)=1404.982 E(ANGL)=1072.889 | | E(DIHE)=2279.167 E(IMPR)=210.560 E(VDW )=1030.995 E(ELEC)=-19428.887 | | E(HARM)=0.000 E(CDIH)=6.030 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)=-9705.102 E(kin)=3593.572 temperature=250.744 | | Etotal =-13298.674 grad(E)=24.625 E(BOND)=1382.890 E(ANGL)=1064.382 | | E(DIHE)=2281.144 E(IMPR)=212.689 E(VDW )=1034.654 E(ELEC)=-19335.862 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=55.429 | | 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)=26.512 E(kin)=31.231 temperature=2.179 | | Etotal =45.423 grad(E)=0.207 E(BOND)=29.253 E(ANGL)=22.815 | | E(DIHE)=5.678 E(IMPR)=8.382 E(VDW )=12.588 E(ELEC)=59.892 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9618.615 E(kin)=3601.321 temperature=251.285 | | Etotal =-13219.935 grad(E)=24.790 E(BOND)=1391.814 E(ANGL)=1071.544 | | E(DIHE)=2290.017 E(IMPR)=214.586 E(VDW )=976.713 E(ELEC)=-19226.471 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=54.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.128 E(kin)=35.390 temperature=2.469 | | Etotal =132.753 grad(E)=0.343 E(BOND)=31.099 E(ANGL)=32.276 | | E(DIHE)=10.086 E(IMPR)=10.471 E(VDW )=50.795 E(ELEC)=132.544 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=5.450 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.01443 0.01844 -0.03681 ang. mom. [amu A/ps] :-126972.41882 175420.59555 73951.06969 kin. ener. [Kcal/mol] : 0.54685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-10080.505 E(kin)=3220.317 temperature=224.700 | | Etotal =-13300.822 grad(E)=25.196 E(BOND)=1384.438 E(ANGL)=1109.132 | | E(DIHE)=2279.167 E(IMPR)=274.402 E(VDW )=1030.995 E(ELEC)=-19428.887 | | E(HARM)=0.000 E(CDIH)=6.030 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 606534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10444.289 E(kin)=3204.914 temperature=223.625 | | Etotal =-13649.203 grad(E)=24.215 E(BOND)=1329.273 E(ANGL)=1053.553 | | E(DIHE)=2278.455 E(IMPR)=206.320 E(VDW )=1018.919 E(ELEC)=-19592.882 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=50.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10306.908 E(kin)=3268.844 temperature=228.086 | | Etotal =-13575.752 grad(E)=23.927 E(BOND)=1332.489 E(ANGL)=996.872 | | E(DIHE)=2285.158 E(IMPR)=213.808 E(VDW )=1042.179 E(ELEC)=-19506.239 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=53.484 | | 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 50 steps ----------------------- | E(kin)+E(total)=113.283 E(kin)=35.388 temperature=2.469 | | Etotal =100.524 grad(E)=0.427 E(BOND)=27.631 E(ANGL)=31.173 | | E(DIHE)=4.826 E(IMPR)=10.391 E(VDW )=17.775 E(ELEC)=68.206 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10548.822 E(kin)=3225.008 temperature=225.027 | | Etotal =-13773.830 grad(E)=23.646 E(BOND)=1332.300 E(ANGL)=1000.929 | | E(DIHE)=2291.145 E(IMPR)=177.364 E(VDW )=985.044 E(ELEC)=-19625.955 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=59.857 | | 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)=-10506.853 E(kin)=3237.397 temperature=225.892 | | Etotal =-13744.250 grad(E)=23.555 E(BOND)=1307.340 E(ANGL)=976.331 | | E(DIHE)=2289.826 E(IMPR)=199.650 E(VDW )=981.370 E(ELEC)=-19556.739 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=52.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.860 E(kin)=24.494 temperature=1.709 | | Etotal =33.471 grad(E)=0.281 E(BOND)=21.024 E(ANGL)=21.217 | | E(DIHE)=5.294 E(IMPR)=8.331 E(VDW )=15.361 E(ELEC)=30.815 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10406.881 E(kin)=3253.120 temperature=226.989 | | Etotal =-13660.001 grad(E)=23.741 E(BOND)=1319.915 E(ANGL)=986.601 | | E(DIHE)=2287.492 E(IMPR)=206.729 E(VDW )=1011.774 E(ELEC)=-19531.489 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=52.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.506 E(kin)=34.254 temperature=2.390 | | Etotal =112.741 grad(E)=0.407 E(BOND)=27.584 E(ANGL)=28.573 | | E(DIHE)=5.577 E(IMPR)=11.781 E(VDW )=34.647 E(ELEC)=58.638 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10591.706 E(kin)=3236.544 temperature=225.832 | | Etotal =-13828.250 grad(E)=23.419 E(BOND)=1304.938 E(ANGL)=983.898 | | E(DIHE)=2290.511 E(IMPR)=201.473 E(VDW )=979.329 E(ELEC)=-19647.843 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=54.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10604.118 E(kin)=3229.786 temperature=225.361 | | Etotal =-13833.904 grad(E)=23.431 E(BOND)=1299.946 E(ANGL)=949.621 | | E(DIHE)=2289.956 E(IMPR)=201.749 E(VDW )=999.532 E(ELEC)=-19639.455 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=57.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.505 E(kin)=30.255 temperature=2.111 | | Etotal =35.982 grad(E)=0.337 E(BOND)=22.696 E(ANGL)=24.222 | | E(DIHE)=6.164 E(IMPR)=8.327 E(VDW )=21.042 E(ELEC)=37.629 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=3.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10472.626 E(kin)=3245.342 temperature=226.446 | | Etotal =-13717.968 grad(E)=23.638 E(BOND)=1313.258 E(ANGL)=974.275 | | E(DIHE)=2288.313 E(IMPR)=205.069 E(VDW )=1007.693 E(ELEC)=-19567.478 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.698 E(kin)=34.762 temperature=2.426 | | Etotal =125.003 grad(E)=0.411 E(BOND)=27.705 E(ANGL)=32.307 | | E(DIHE)=5.895 E(IMPR)=11.007 E(VDW )=31.323 E(ELEC)=73.175 | | E(HARM)=0.000 E(CDIH)=1.969 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 | ------------------------------------------------------------------------------- NBONDS: found 609340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10614.642 E(kin)=3244.675 temperature=226.400 | | Etotal =-13859.318 grad(E)=23.229 E(BOND)=1312.675 E(ANGL)=933.166 | | E(DIHE)=2270.096 E(IMPR)=199.973 E(VDW )=1101.984 E(ELEC)=-19735.077 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=50.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10632.347 E(kin)=3227.561 temperature=225.206 | | Etotal =-13859.908 grad(E)=23.379 E(BOND)=1303.517 E(ANGL)=959.885 | | E(DIHE)=2275.949 E(IMPR)=196.409 E(VDW )=1037.184 E(ELEC)=-19688.343 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=48.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.247 E(kin)=26.350 temperature=1.839 | | Etotal =31.801 grad(E)=0.274 E(BOND)=24.562 E(ANGL)=22.713 | | E(DIHE)=6.028 E(IMPR)=6.541 E(VDW )=39.329 E(ELEC)=35.090 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10512.557 E(kin)=3240.897 temperature=226.136 | | Etotal =-13753.453 grad(E)=23.573 E(BOND)=1310.823 E(ANGL)=970.677 | | E(DIHE)=2285.222 E(IMPR)=202.904 E(VDW )=1015.066 E(ELEC)=-19597.694 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=53.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.341 E(kin)=33.751 temperature=2.355 | | Etotal =125.498 grad(E)=0.398 E(BOND)=27.281 E(ANGL)=30.832 | | E(DIHE)=7.988 E(IMPR)=10.753 E(VDW )=35.856 E(ELEC)=84.041 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=5.033 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.01191 0.00378 0.00597 ang. mom. [amu A/ps] : 179994.93760 326748.68040 -43469.18154 kin. ener. [Kcal/mol] : 0.05510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-10995.794 E(kin)=2833.858 temperature=197.735 | | Etotal =-13829.653 grad(E)=23.360 E(BOND)=1293.624 E(ANGL)=966.163 | | E(DIHE)=2270.096 E(IMPR)=215.692 E(VDW )=1101.984 E(ELEC)=-19735.077 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=50.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11326.912 E(kin)=2905.629 temperature=202.743 | | Etotal =-14232.542 grad(E)=21.987 E(BOND)=1226.168 E(ANGL)=879.398 | | E(DIHE)=2280.174 E(IMPR)=181.029 E(VDW )=976.017 E(ELEC)=-19824.882 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=43.574 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11194.493 E(kin)=2907.890 temperature=202.900 | | Etotal =-14102.383 grad(E)=22.357 E(BOND)=1233.626 E(ANGL)=900.582 | | E(DIHE)=2280.623 E(IMPR)=190.578 E(VDW )=1002.442 E(ELEC)=-19764.109 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=46.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.452 E(kin)=30.912 temperature=2.157 | | Etotal =99.655 grad(E)=0.363 E(BOND)=32.982 E(ANGL)=27.932 | | E(DIHE)=4.668 E(IMPR)=6.179 E(VDW )=33.558 E(ELEC)=33.504 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11433.760 E(kin)=2874.175 temperature=200.548 | | Etotal =-14307.936 grad(E)=21.748 E(BOND)=1233.538 E(ANGL)=833.147 | | E(DIHE)=2291.838 E(IMPR)=167.623 E(VDW )=1066.233 E(ELEC)=-19964.454 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=54.890 | | 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)=-11401.483 E(kin)=2878.476 temperature=200.848 | | Etotal =-14279.959 grad(E)=21.950 E(BOND)=1209.147 E(ANGL)=859.024 | | E(DIHE)=2282.483 E(IMPR)=186.864 E(VDW )=1041.269 E(ELEC)=-19919.513 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=54.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.944 E(kin)=21.838 temperature=1.524 | | Etotal =28.739 grad(E)=0.247 E(BOND)=22.256 E(ANGL)=19.439 | | E(DIHE)=6.568 E(IMPR)=8.149 E(VDW )=31.747 E(ELEC)=51.215 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11297.988 E(kin)=2893.183 temperature=201.874 | | Etotal =-14191.171 grad(E)=22.154 E(BOND)=1221.387 E(ANGL)=879.803 | | E(DIHE)=2281.553 E(IMPR)=188.721 E(VDW )=1021.855 E(ELEC)=-19841.811 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=50.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.843 E(kin)=30.537 temperature=2.131 | | Etotal =115.160 grad(E)=0.371 E(BOND)=30.682 E(ANGL)=31.793 | | E(DIHE)=5.773 E(IMPR)=7.466 E(VDW )=37.999 E(ELEC)=88.940 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=5.702 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11455.572 E(kin)=2888.547 temperature=201.551 | | Etotal =-14344.120 grad(E)=21.661 E(BOND)=1222.230 E(ANGL)=858.037 | | E(DIHE)=2287.218 E(IMPR)=181.963 E(VDW )=1148.960 E(ELEC)=-20100.827 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=50.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11458.488 E(kin)=2869.437 temperature=200.217 | | Etotal =-14327.924 grad(E)=21.806 E(BOND)=1205.358 E(ANGL)=849.485 | | E(DIHE)=2294.794 E(IMPR)=185.173 E(VDW )=1108.852 E(ELEC)=-20029.534 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=52.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.313 E(kin)=22.397 temperature=1.563 | | Etotal =24.637 grad(E)=0.233 E(BOND)=15.498 E(ANGL)=18.937 | | E(DIHE)=4.716 E(IMPR)=8.124 E(VDW )=32.822 E(ELEC)=37.721 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=2.766 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11351.488 E(kin)=2885.268 temperature=201.322 | | Etotal =-14236.756 grad(E)=22.038 E(BOND)=1216.044 E(ANGL)=869.697 | | E(DIHE)=2285.967 E(IMPR)=187.538 E(VDW )=1050.854 E(ELEC)=-19904.385 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=50.939 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.209 E(kin)=30.236 temperature=2.110 | | Etotal =114.888 grad(E)=0.370 E(BOND)=27.654 E(ANGL)=31.586 | | E(DIHE)=8.282 E(IMPR)=7.871 E(VDW )=54.805 E(ELEC)=116.529 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11463.418 E(kin)=2867.010 temperature=200.048 | | Etotal =-14330.428 grad(E)=22.102 E(BOND)=1232.186 E(ANGL)=867.822 | | E(DIHE)=2292.573 E(IMPR)=188.947 E(VDW )=1162.709 E(ELEC)=-20121.712 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=41.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11472.996 E(kin)=2867.434 temperature=200.077 | | Etotal =-14340.430 grad(E)=21.815 E(BOND)=1209.280 E(ANGL)=845.920 | | E(DIHE)=2295.787 E(IMPR)=184.666 E(VDW )=1186.844 E(ELEC)=-20119.217 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=49.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.945 E(kin)=18.687 temperature=1.304 | | Etotal =22.200 grad(E)=0.262 E(BOND)=19.969 E(ANGL)=17.350 | | E(DIHE)=3.582 E(IMPR)=8.082 E(VDW )=21.879 E(ELEC)=25.916 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11381.865 E(kin)=2880.809 temperature=201.011 | | Etotal =-14262.674 grad(E)=21.982 E(BOND)=1214.353 E(ANGL)=863.753 | | E(DIHE)=2288.422 E(IMPR)=186.820 E(VDW )=1084.852 E(ELEC)=-19958.093 | | E(HARM)=0.000 E(CDIH)=6.603 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 200 steps ----------------------- | E(kin)+E(total)=125.388 E(kin)=28.855 temperature=2.013 | | Etotal =109.718 grad(E)=0.359 E(BOND)=26.112 E(ANGL)=30.488 | | E(DIHE)=8.529 E(IMPR)=8.021 E(VDW )=76.419 E(ELEC)=137.861 | | E(HARM)=0.000 E(CDIH)=1.872 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] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.02692 0.00279 0.00357 ang. mom. [amu A/ps] : -42569.87279 -33088.54515 35069.13873 kin. ener. [Kcal/mol] : 0.21409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-11862.358 E(kin)=2445.958 temperature=170.669 | | Etotal =-14308.316 grad(E)=22.190 E(BOND)=1215.670 E(ANGL)=897.426 | | E(DIHE)=2292.573 E(IMPR)=197.970 E(VDW )=1162.709 E(ELEC)=-20121.712 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=41.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12171.104 E(kin)=2546.105 temperature=177.656 | | Etotal =-14717.209 grad(E)=21.015 E(BOND)=1165.602 E(ANGL)=801.464 | | E(DIHE)=2288.338 E(IMPR)=168.591 E(VDW )=1178.840 E(ELEC)=-20372.765 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=46.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12035.015 E(kin)=2547.499 temperature=177.754 | | Etotal =-14582.514 grad(E)=21.315 E(BOND)=1166.341 E(ANGL)=801.700 | | E(DIHE)=2293.140 E(IMPR)=177.729 E(VDW )=1179.807 E(ELEC)=-20256.590 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=50.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.420 E(kin)=32.686 temperature=2.281 | | Etotal =107.941 grad(E)=0.312 E(BOND)=29.497 E(ANGL)=24.671 | | E(DIHE)=4.370 E(IMPR)=9.971 E(VDW )=10.759 E(ELEC)=78.445 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=3.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12304.480 E(kin)=2514.196 temperature=175.430 | | Etotal =-14818.675 grad(E)=20.826 E(BOND)=1174.326 E(ANGL)=773.218 | | E(DIHE)=2282.517 E(IMPR)=160.234 E(VDW )=1171.577 E(ELEC)=-20447.756 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=57.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12243.565 E(kin)=2523.749 temperature=176.097 | | Etotal =-14767.314 grad(E)=20.878 E(BOND)=1141.682 E(ANGL)=780.346 | | E(DIHE)=2289.754 E(IMPR)=172.796 E(VDW )=1188.571 E(ELEC)=-20396.810 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=51.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.068 E(kin)=19.722 temperature=1.376 | | Etotal =34.540 grad(E)=0.152 E(BOND)=28.978 E(ANGL)=14.333 | | E(DIHE)=6.781 E(IMPR)=8.576 E(VDW )=11.678 E(ELEC)=31.313 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12139.290 E(kin)=2535.624 temperature=176.925 | | Etotal =-14674.914 grad(E)=21.096 E(BOND)=1154.011 E(ANGL)=791.023 | | E(DIHE)=2291.447 E(IMPR)=175.263 E(VDW )=1184.189 E(ELEC)=-20326.700 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=51.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.947 E(kin)=29.490 temperature=2.058 | | Etotal =122.311 grad(E)=0.328 E(BOND)=31.732 E(ANGL)=22.826 | | E(DIHE)=5.950 E(IMPR)=9.621 E(VDW )=12.053 E(ELEC)=92.100 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12302.482 E(kin)=2514.203 temperature=175.430 | | Etotal =-14816.685 grad(E)=20.697 E(BOND)=1160.705 E(ANGL)=790.706 | | E(DIHE)=2279.684 E(IMPR)=173.999 E(VDW )=1259.449 E(ELEC)=-20526.294 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=40.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12312.846 E(kin)=2507.411 temperature=174.957 | | Etotal =-14820.258 grad(E)=20.743 E(BOND)=1135.191 E(ANGL)=779.052 | | E(DIHE)=2283.043 E(IMPR)=167.652 E(VDW )=1220.596 E(ELEC)=-20460.118 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=47.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.813 E(kin)=15.451 temperature=1.078 | | Etotal =15.786 grad(E)=0.107 E(BOND)=28.639 E(ANGL)=16.182 | | E(DIHE)=4.865 E(IMPR)=7.677 E(VDW )=26.796 E(ELEC)=28.736 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=5.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12197.142 E(kin)=2526.220 temperature=176.269 | | Etotal =-14723.362 grad(E)=20.979 E(BOND)=1147.738 E(ANGL)=787.033 | | E(DIHE)=2288.646 E(IMPR)=172.726 E(VDW )=1196.324 E(ELEC)=-20371.173 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=50.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.987 E(kin)=28.918 temperature=2.018 | | Etotal =121.453 grad(E)=0.322 E(BOND)=31.990 E(ANGL)=21.598 | | E(DIHE)=6.869 E(IMPR)=9.707 E(VDW )=25.115 E(ELEC)=99.428 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12311.172 E(kin)=2482.944 temperature=173.249 | | Etotal =-14794.116 grad(E)=20.985 E(BOND)=1170.823 E(ANGL)=783.348 | | E(DIHE)=2273.275 E(IMPR)=180.148 E(VDW )=1224.217 E(ELEC)=-20485.842 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=55.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12300.630 E(kin)=2508.934 temperature=175.063 | | Etotal =-14809.563 grad(E)=20.773 E(BOND)=1145.271 E(ANGL)=791.293 | | E(DIHE)=2275.186 E(IMPR)=166.839 E(VDW )=1227.420 E(ELEC)=-20470.795 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=48.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.768 E(kin)=15.784 temperature=1.101 | | Etotal =16.756 grad(E)=0.148 E(BOND)=27.905 E(ANGL)=15.974 | | E(DIHE)=3.590 E(IMPR)=7.691 E(VDW )=20.247 E(ELEC)=34.274 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=3.820 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12223.014 E(kin)=2521.898 temperature=175.967 | | Etotal =-14744.912 grad(E)=20.927 E(BOND)=1147.121 E(ANGL)=788.098 | | E(DIHE)=2285.281 E(IMPR)=171.254 E(VDW )=1204.098 E(ELEC)=-20396.078 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=49.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.066 E(kin)=27.303 temperature=1.905 | | Etotal =111.922 grad(E)=0.302 E(BOND)=31.038 E(ANGL)=20.422 | | E(DIHE)=8.519 E(IMPR)=9.589 E(VDW )=27.511 E(ELEC)=97.821 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.00050 0.01221 0.00996 ang. mom. [amu A/ps] : -1231.14738 -43019.47292 -19279.71133 kin. ener. [Kcal/mol] : 0.07139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-12601.013 E(kin)=2166.227 temperature=151.150 | | Etotal =-14767.240 grad(E)=21.124 E(BOND)=1162.161 E(ANGL)=811.977 | | E(DIHE)=2273.275 E(IMPR)=187.056 E(VDW )=1224.217 E(ELEC)=-20485.842 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=55.094 | | 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 621766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13009.226 E(kin)=2186.432 temperature=152.560 | | Etotal =-15195.657 grad(E)=19.569 E(BOND)=1098.092 E(ANGL)=711.310 | | E(DIHE)=2288.653 E(IMPR)=159.315 E(VDW )=1262.783 E(ELEC)=-20761.950 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=42.567 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12849.865 E(kin)=2199.766 temperature=153.490 | | Etotal =-15049.632 grad(E)=19.869 E(BOND)=1096.664 E(ANGL)=732.704 | | E(DIHE)=2276.495 E(IMPR)=159.739 E(VDW )=1224.734 E(ELEC)=-20595.858 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=48.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.031 E(kin)=25.554 temperature=1.783 | | Etotal =104.331 grad(E)=0.363 E(BOND)=30.422 E(ANGL)=24.932 | | E(DIHE)=5.068 E(IMPR)=7.247 E(VDW )=23.252 E(ELEC)=94.688 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13118.210 E(kin)=2181.295 temperature=152.202 | | Etotal =-15299.505 grad(E)=18.973 E(BOND)=1106.791 E(ANGL)=671.683 | | E(DIHE)=2288.713 E(IMPR)=150.863 E(VDW )=1281.951 E(ELEC)=-20856.472 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=51.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13072.936 E(kin)=2162.481 temperature=150.889 | | Etotal =-15235.417 grad(E)=19.371 E(BOND)=1070.003 E(ANGL)=706.100 | | E(DIHE)=2287.039 E(IMPR)=157.043 E(VDW )=1288.589 E(ELEC)=-20797.267 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=47.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.082 E(kin)=16.270 temperature=1.135 | | Etotal =29.173 grad(E)=0.201 E(BOND)=32.005 E(ANGL)=17.806 | | E(DIHE)=3.810 E(IMPR)=9.369 E(VDW )=21.260 E(ELEC)=51.466 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12961.401 E(kin)=2181.124 temperature=152.190 | | Etotal =-15142.524 grad(E)=19.620 E(BOND)=1083.333 E(ANGL)=719.402 | | E(DIHE)=2281.767 E(IMPR)=158.391 E(VDW )=1256.662 E(ELEC)=-20696.563 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=47.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.884 E(kin)=28.397 temperature=1.981 | | Etotal =120.404 grad(E)=0.384 E(BOND)=33.950 E(ANGL)=25.422 | | E(DIHE)=6.921 E(IMPR)=8.483 E(VDW )=38.932 E(ELEC)=126.288 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13114.176 E(kin)=2140.353 temperature=149.345 | | Etotal =-15254.529 grad(E)=19.317 E(BOND)=1084.403 E(ANGL)=682.755 | | E(DIHE)=2285.637 E(IMPR)=150.170 E(VDW )=1243.554 E(ELEC)=-20759.885 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=51.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13137.414 E(kin)=2148.694 temperature=149.927 | | Etotal =-15286.108 grad(E)=19.240 E(BOND)=1062.829 E(ANGL)=687.313 | | E(DIHE)=2285.679 E(IMPR)=157.015 E(VDW )=1260.986 E(ELEC)=-20793.612 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=48.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.199 E(kin)=18.479 temperature=1.289 | | Etotal =22.203 grad(E)=0.246 E(BOND)=29.664 E(ANGL)=11.694 | | E(DIHE)=4.050 E(IMPR)=4.813 E(VDW )=16.042 E(ELEC)=39.873 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13020.072 E(kin)=2170.314 temperature=151.435 | | Etotal =-15190.385 grad(E)=19.493 E(BOND)=1076.499 E(ANGL)=708.706 | | E(DIHE)=2283.071 E(IMPR)=157.932 E(VDW )=1258.103 E(ELEC)=-20728.913 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=48.130 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.643 E(kin)=29.751 temperature=2.076 | | Etotal =120.043 grad(E)=0.388 E(BOND)=33.987 E(ANGL)=26.556 | | E(DIHE)=6.387 E(IMPR)=7.491 E(VDW )=33.172 E(ELEC)=115.132 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13067.320 E(kin)=2131.790 temperature=148.747 | | Etotal =-15199.111 grad(E)=19.850 E(BOND)=1110.098 E(ANGL)=718.564 | | E(DIHE)=2292.590 E(IMPR)=151.765 E(VDW )=1288.398 E(ELEC)=-20809.122 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=46.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13098.423 E(kin)=2144.394 temperature=149.627 | | Etotal =-15242.817 grad(E)=19.338 E(BOND)=1065.636 E(ANGL)=699.060 | | E(DIHE)=2288.237 E(IMPR)=158.473 E(VDW )=1290.588 E(ELEC)=-20795.235 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=45.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.254 E(kin)=14.463 temperature=1.009 | | Etotal =19.629 grad(E)=0.215 E(BOND)=29.473 E(ANGL)=14.440 | | E(DIHE)=4.627 E(IMPR)=6.368 E(VDW )=17.233 E(ELEC)=32.909 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13039.660 E(kin)=2163.834 temperature=150.983 | | Etotal =-15203.493 grad(E)=19.455 E(BOND)=1073.783 E(ANGL)=706.294 | | E(DIHE)=2284.362 E(IMPR)=158.067 E(VDW )=1266.224 E(ELEC)=-20745.493 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=47.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.210 E(kin)=29.019 temperature=2.025 | | Etotal =106.863 grad(E)=0.359 E(BOND)=33.251 E(ANGL)=24.464 | | E(DIHE)=6.400 E(IMPR)=7.231 E(VDW )=33.127 E(ELEC)=105.057 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : 0.01690 -0.00527 0.01523 ang. mom. [amu A/ps] : 34590.60050 82136.51664 103232.42116 kin. ener. [Kcal/mol] : 0.15665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-13370.493 E(kin)=1797.680 temperature=125.435 | | Etotal =-15168.173 grad(E)=20.020 E(BOND)=1110.098 E(ANGL)=745.556 | | E(DIHE)=2292.590 E(IMPR)=155.711 E(VDW )=1288.398 E(ELEC)=-20809.122 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=46.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13828.667 E(kin)=1791.252 temperature=124.986 | | Etotal =-15619.919 grad(E)=18.132 E(BOND)=1017.149 E(ANGL)=629.637 | | E(DIHE)=2275.210 E(IMPR)=153.163 E(VDW )=1292.610 E(ELEC)=-21046.287 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=51.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13659.782 E(kin)=1846.784 temperature=128.861 | | Etotal =-15506.566 grad(E)=18.394 E(BOND)=1008.703 E(ANGL)=647.219 | | E(DIHE)=2283.438 E(IMPR)=150.781 E(VDW )=1271.108 E(ELEC)=-20924.102 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=51.076 | | 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)=137.774 E(kin)=33.976 temperature=2.371 | | Etotal =114.001 grad(E)=0.467 E(BOND)=24.423 E(ANGL)=29.577 | | E(DIHE)=6.283 E(IMPR)=5.879 E(VDW )=28.411 E(ELEC)=92.632 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=1.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13874.232 E(kin)=1808.211 temperature=126.169 | | Etotal =-15682.443 grad(E)=17.579 E(BOND)=1007.960 E(ANGL)=593.172 | | E(DIHE)=2278.159 E(IMPR)=145.759 E(VDW )=1327.823 E(ELEC)=-21080.442 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=40.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13851.418 E(kin)=1796.808 temperature=125.374 | | Etotal =-15648.226 grad(E)=17.947 E(BOND)=987.260 E(ANGL)=610.174 | | E(DIHE)=2280.119 E(IMPR)=149.475 E(VDW )=1300.387 E(ELEC)=-21025.494 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=45.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.304 E(kin)=21.216 temperature=1.480 | | Etotal =25.948 grad(E)=0.352 E(BOND)=23.483 E(ANGL)=14.904 | | E(DIHE)=3.031 E(IMPR)=4.903 E(VDW )=14.542 E(ELEC)=30.628 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13755.600 E(kin)=1821.796 temperature=127.117 | | Etotal =-15577.396 grad(E)=18.170 E(BOND)=997.982 E(ANGL)=628.696 | | E(DIHE)=2281.779 E(IMPR)=150.128 E(VDW )=1285.747 E(ELEC)=-20974.798 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=48.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.019 E(kin)=37.771 temperature=2.635 | | Etotal =108.865 grad(E)=0.470 E(BOND)=26.247 E(ANGL)=29.859 | | E(DIHE)=5.205 E(IMPR)=5.452 E(VDW )=26.901 E(ELEC)=85.612 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=4.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13931.676 E(kin)=1828.230 temperature=127.566 | | Etotal =-15759.906 grad(E)=17.371 E(BOND)=980.742 E(ANGL)=606.093 | | E(DIHE)=2277.922 E(IMPR)=142.694 E(VDW )=1347.246 E(ELEC)=-21163.985 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=43.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13908.898 E(kin)=1799.115 temperature=125.535 | | Etotal =-15708.013 grad(E)=17.803 E(BOND)=986.806 E(ANGL)=620.977 | | E(DIHE)=2276.793 E(IMPR)=145.299 E(VDW )=1364.450 E(ELEC)=-21153.081 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=45.684 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.724 E(kin)=16.939 temperature=1.182 | | Etotal =22.348 grad(E)=0.242 E(BOND)=29.323 E(ANGL)=13.145 | | E(DIHE)=2.732 E(IMPR)=5.275 E(VDW )=21.799 E(ELEC)=42.250 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=3.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13806.699 E(kin)=1814.236 temperature=126.590 | | Etotal =-15620.935 grad(E)=18.048 E(BOND)=994.256 E(ANGL)=626.123 | | E(DIHE)=2280.117 E(IMPR)=148.518 E(VDW )=1311.982 E(ELEC)=-21034.226 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=47.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.578 E(kin)=34.074 temperature=2.378 | | Etotal =108.898 grad(E)=0.444 E(BOND)=27.814 E(ANGL)=25.792 | | E(DIHE)=5.106 E(IMPR)=5.854 E(VDW )=44.914 E(ELEC)=112.003 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13910.198 E(kin)=1796.664 temperature=125.364 | | Etotal =-15706.862 grad(E)=17.688 E(BOND)=987.306 E(ANGL)=626.342 | | E(DIHE)=2271.032 E(IMPR)=132.466 E(VDW )=1347.754 E(ELEC)=-21130.115 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=52.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13930.281 E(kin)=1788.267 temperature=124.778 | | Etotal =-15718.548 grad(E)=17.757 E(BOND)=981.587 E(ANGL)=620.077 | | E(DIHE)=2277.336 E(IMPR)=136.229 E(VDW )=1350.098 E(ELEC)=-21135.944 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=46.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.736 E(kin)=12.210 temperature=0.852 | | Etotal =15.826 grad(E)=0.177 E(BOND)=23.615 E(ANGL)=13.068 | | E(DIHE)=2.797 E(IMPR)=4.748 E(VDW )=14.224 E(ELEC)=22.400 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=3.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13837.595 E(kin)=1807.744 temperature=126.137 | | Etotal =-15645.338 grad(E)=17.975 E(BOND)=991.089 E(ANGL)=624.612 | | E(DIHE)=2279.422 E(IMPR)=145.446 E(VDW )=1321.511 E(ELEC)=-21059.655 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=47.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.518 E(kin)=32.164 temperature=2.244 | | Etotal =103.650 grad(E)=0.414 E(BOND)=27.381 E(ANGL)=23.419 | | E(DIHE)=4.792 E(IMPR)=7.724 E(VDW )=42.848 E(ELEC)=107.116 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.00642 -0.00755 -0.00185 ang. mom. [amu A/ps] : 5939.89074 50402.67073 93472.10566 kin. ener. [Kcal/mol] : 0.02923 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-14245.187 E(kin)=1440.241 temperature=100.494 | | Etotal =-15685.428 grad(E)=17.824 E(BOND)=987.306 E(ANGL)=647.776 | | E(DIHE)=2271.032 E(IMPR)=132.466 E(VDW )=1347.754 E(ELEC)=-21130.115 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=52.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14638.973 E(kin)=1461.230 temperature=101.958 | | Etotal =-16100.203 grad(E)=15.877 E(BOND)=918.719 E(ANGL)=529.518 | | E(DIHE)=2281.431 E(IMPR)=129.627 E(VDW )=1345.177 E(ELEC)=-21353.831 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=46.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14487.258 E(kin)=1481.245 temperature=103.355 | | Etotal =-15968.504 grad(E)=16.426 E(BOND)=915.853 E(ANGL)=562.320 | | E(DIHE)=2278.607 E(IMPR)=129.185 E(VDW )=1324.540 E(ELEC)=-21232.009 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=47.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.339 E(kin)=25.291 temperature=1.765 | | Etotal =106.222 grad(E)=0.384 E(BOND)=27.785 E(ANGL)=27.091 | | E(DIHE)=3.468 E(IMPR)=4.689 E(VDW )=6.448 E(ELEC)=71.864 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14696.194 E(kin)=1446.410 temperature=100.924 | | Etotal =-16142.604 grad(E)=15.823 E(BOND)=930.466 E(ANGL)=518.872 | | E(DIHE)=2269.516 E(IMPR)=134.257 E(VDW )=1416.434 E(ELEC)=-21461.126 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=43.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14656.463 E(kin)=1439.912 temperature=100.471 | | Etotal =-16096.375 grad(E)=15.973 E(BOND)=905.628 E(ANGL)=538.391 | | E(DIHE)=2276.798 E(IMPR)=128.836 E(VDW )=1410.971 E(ELEC)=-21408.973 | | E(HARM)=0.000 E(CDIH)=4.647 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 50 steps ----------------------- | E(kin)+E(total)=14.194 E(kin)=11.466 temperature=0.800 | | Etotal =22.414 grad(E)=0.121 E(BOND)=21.379 E(ANGL)=10.596 | | E(DIHE)=4.561 E(IMPR)=2.882 E(VDW )=21.574 E(ELEC)=35.446 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=1.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14571.860 E(kin)=1460.579 temperature=101.913 | | Etotal =-16032.439 grad(E)=16.200 E(BOND)=910.741 E(ANGL)=550.355 | | E(DIHE)=2277.702 E(IMPR)=129.011 E(VDW )=1367.756 E(ELEC)=-21320.491 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=47.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.920 E(kin)=28.507 temperature=1.989 | | Etotal =99.903 grad(E)=0.363 E(BOND)=25.312 E(ANGL)=23.796 | | E(DIHE)=4.151 E(IMPR)=3.895 E(VDW )=46.055 E(ELEC)=105.069 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=2.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14674.456 E(kin)=1427.165 temperature=99.582 | | Etotal =-16101.621 grad(E)=15.971 E(BOND)=932.088 E(ANGL)=527.775 | | E(DIHE)=2278.235 E(IMPR)=129.144 E(VDW )=1424.938 E(ELEC)=-21445.637 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=48.357 | | 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)=-14688.352 E(kin)=1429.892 temperature=99.772 | | Etotal =-16118.243 grad(E)=15.898 E(BOND)=897.606 E(ANGL)=527.796 | | E(DIHE)=2272.715 E(IMPR)=135.047 E(VDW )=1424.453 E(ELEC)=-21424.050 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=43.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.748 E(kin)=7.621 temperature=0.532 | | Etotal =11.151 grad(E)=0.111 E(BOND)=20.631 E(ANGL)=6.820 | | E(DIHE)=4.148 E(IMPR)=5.578 E(VDW )=7.024 E(ELEC)=18.566 | | E(HARM)=0.000 E(CDIH)=0.963 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14610.691 E(kin)=1450.350 temperature=101.199 | | Etotal =-16061.041 grad(E)=16.099 E(BOND)=906.362 E(ANGL)=542.835 | | E(DIHE)=2276.040 E(IMPR)=131.023 E(VDW )=1386.655 E(ELEC)=-21355.010 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=46.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.777 E(kin)=27.756 temperature=1.937 | | Etotal =91.276 grad(E)=0.335 E(BOND)=24.644 E(ANGL)=22.497 | | E(DIHE)=4.770 E(IMPR)=5.346 E(VDW )=46.313 E(ELEC)=99.287 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.794 | | 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 631008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14676.518 E(kin)=1432.835 temperature=99.977 | | Etotal =-16109.353 grad(E)=15.947 E(BOND)=925.847 E(ANGL)=525.474 | | E(DIHE)=2287.430 E(IMPR)=130.950 E(VDW )=1396.152 E(ELEC)=-21421.809 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=42.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14677.155 E(kin)=1433.607 temperature=100.031 | | Etotal =-16110.762 grad(E)=15.921 E(BOND)=898.352 E(ANGL)=533.494 | | E(DIHE)=2282.740 E(IMPR)=132.250 E(VDW )=1399.730 E(ELEC)=-21409.524 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=47.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.251 E(kin)=7.988 temperature=0.557 | | Etotal =8.768 grad(E)=0.085 E(BOND)=23.190 E(ANGL)=7.937 | | E(DIHE)=5.533 E(IMPR)=4.416 E(VDW )=19.101 E(ELEC)=26.783 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14627.307 E(kin)=1446.164 temperature=100.907 | | Etotal =-16073.471 grad(E)=16.054 E(BOND)=904.360 E(ANGL)=540.500 | | E(DIHE)=2277.715 E(IMPR)=131.330 E(VDW )=1389.924 E(ELEC)=-21368.639 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=46.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.685 E(kin)=25.423 temperature=1.774 | | Etotal =82.044 grad(E)=0.303 E(BOND)=24.535 E(ANGL)=20.290 | | E(DIHE)=5.756 E(IMPR)=5.157 E(VDW )=41.616 E(ELEC)=90.166 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=2.820 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.00323 -0.01603 0.00668 ang. mom. [amu A/ps] : -20509.79863 -86325.20831 80099.27256 kin. ener. [Kcal/mol] : 0.08962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-15051.174 E(kin)=1058.179 temperature=73.835 | | Etotal =-16109.353 grad(E)=15.947 E(BOND)=925.847 E(ANGL)=525.474 | | E(DIHE)=2287.430 E(IMPR)=130.950 E(VDW )=1396.152 E(ELEC)=-21421.809 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=42.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15432.603 E(kin)=1099.527 temperature=76.720 | | Etotal =-16532.130 grad(E)=13.782 E(BOND)=841.472 E(ANGL)=439.045 | | E(DIHE)=2277.095 E(IMPR)=114.629 E(VDW )=1446.941 E(ELEC)=-21704.431 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=50.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15287.493 E(kin)=1122.012 temperature=78.289 | | Etotal =-16409.505 grad(E)=14.332 E(BOND)=837.278 E(ANGL)=466.689 | | E(DIHE)=2284.325 E(IMPR)=117.488 E(VDW )=1385.368 E(ELEC)=-21551.960 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=46.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.688 E(kin)=27.090 temperature=1.890 | | Etotal =103.231 grad(E)=0.494 E(BOND)=25.795 E(ANGL)=20.590 | | E(DIHE)=4.375 E(IMPR)=6.332 E(VDW )=35.280 E(ELEC)=97.992 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=2.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15502.274 E(kin)=1079.452 temperature=75.320 | | Etotal =-16581.725 grad(E)=13.548 E(BOND)=842.275 E(ANGL)=446.261 | | E(DIHE)=2269.870 E(IMPR)=113.235 E(VDW )=1470.667 E(ELEC)=-21772.111 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=44.652 | | 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)=-15468.530 E(kin)=1082.613 temperature=75.540 | | Etotal =-16551.143 grad(E)=13.784 E(BOND)=820.333 E(ANGL)=446.616 | | E(DIHE)=2273.733 E(IMPR)=113.577 E(VDW )=1468.669 E(ELEC)=-21722.704 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=44.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.493 E(kin)=11.988 temperature=0.836 | | Etotal =22.093 grad(E)=0.239 E(BOND)=20.445 E(ANGL)=9.927 | | E(DIHE)=4.461 E(IMPR)=3.569 E(VDW )=12.774 E(ELEC)=31.991 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15378.011 E(kin)=1102.313 temperature=76.915 | | Etotal =-16480.324 grad(E)=14.058 E(BOND)=828.805 E(ANGL)=456.653 | | E(DIHE)=2279.029 E(IMPR)=115.532 E(VDW )=1427.019 E(ELEC)=-21637.332 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=45.625 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.090 E(kin)=28.755 temperature=2.006 | | Etotal =102.896 grad(E)=0.475 E(BOND)=24.768 E(ANGL)=19.026 | | E(DIHE)=6.897 E(IMPR)=5.499 E(VDW )=49.383 E(ELEC)=112.256 | | E(HARM)=0.000 E(CDIH)=0.965 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 | ------------------------------------------------------------------------------- NBONDS: found 633003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15495.169 E(kin)=1090.365 temperature=76.081 | | Etotal =-16585.534 grad(E)=13.643 E(BOND)=832.228 E(ANGL)=451.656 | | E(DIHE)=2275.393 E(IMPR)=108.832 E(VDW )=1481.166 E(ELEC)=-21783.195 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=44.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15499.342 E(kin)=1074.474 temperature=74.972 | | Etotal =-16573.816 grad(E)=13.673 E(BOND)=821.898 E(ANGL)=453.643 | | E(DIHE)=2269.863 E(IMPR)=106.541 E(VDW )=1491.674 E(ELEC)=-21767.526 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=45.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.937 E(kin)=9.023 temperature=0.630 | | Etotal =9.652 grad(E)=0.112 E(BOND)=18.797 E(ANGL)=7.502 | | E(DIHE)=2.426 E(IMPR)=3.408 E(VDW )=12.803 E(ELEC)=19.555 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=1.847 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15418.455 E(kin)=1093.033 temperature=76.267 | | Etotal =-16511.488 grad(E)=13.930 E(BOND)=826.503 E(ANGL)=455.650 | | E(DIHE)=2275.974 E(IMPR)=112.535 E(VDW )=1448.570 E(ELEC)=-21680.730 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=45.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.094 E(kin)=27.397 temperature=1.912 | | Etotal =95.036 grad(E)=0.433 E(BOND)=23.181 E(ANGL)=16.189 | | E(DIHE)=7.235 E(IMPR)=6.481 E(VDW )=51.082 E(ELEC)=110.883 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=2.641 | | 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 634107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15505.105 E(kin)=1067.273 temperature=74.470 | | Etotal =-16572.377 grad(E)=13.767 E(BOND)=825.626 E(ANGL)=452.803 | | E(DIHE)=2273.263 E(IMPR)=104.453 E(VDW )=1420.283 E(ELEC)=-21700.049 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=47.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15502.295 E(kin)=1075.682 temperature=75.057 | | Etotal =-16577.978 grad(E)=13.669 E(BOND)=815.705 E(ANGL)=451.268 | | E(DIHE)=2272.705 E(IMPR)=108.692 E(VDW )=1442.056 E(ELEC)=-21717.360 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=44.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.566 E(kin)=9.089 temperature=0.634 | | Etotal =9.332 grad(E)=0.102 E(BOND)=20.307 E(ANGL)=7.763 | | E(DIHE)=1.776 E(IMPR)=3.475 E(VDW )=19.751 E(ELEC)=27.410 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15439.415 E(kin)=1088.695 temperature=75.965 | | Etotal =-16528.110 grad(E)=13.865 E(BOND)=823.804 E(ANGL)=454.554 | | E(DIHE)=2275.157 E(IMPR)=111.574 E(VDW )=1446.942 E(ELEC)=-21689.887 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=45.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.734 E(kin)=25.299 temperature=1.765 | | Etotal =87.319 grad(E)=0.395 E(BOND)=22.978 E(ANGL)=14.671 | | E(DIHE)=6.485 E(IMPR)=6.106 E(VDW )=45.415 E(ELEC)=98.289 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.01153 0.00532 0.00597 ang. mom. [amu A/ps] : -43309.75839 -15303.10653 69246.33692 kin. ener. [Kcal/mol] : 0.05653 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-15864.731 E(kin)=707.646 temperature=49.377 | | Etotal =-16572.377 grad(E)=13.767 E(BOND)=825.626 E(ANGL)=452.803 | | E(DIHE)=2273.263 E(IMPR)=104.453 E(VDW )=1420.283 E(ELEC)=-21700.049 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=47.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16231.080 E(kin)=733.129 temperature=51.155 | | Etotal =-16964.209 grad(E)=11.332 E(BOND)=743.475 E(ANGL)=387.384 | | E(DIHE)=2264.504 E(IMPR)=97.231 E(VDW )=1476.487 E(ELEC)=-21979.962 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=43.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16097.035 E(kin)=761.421 temperature=53.129 | | Etotal =-16858.456 grad(E)=11.796 E(BOND)=750.297 E(ANGL)=394.133 | | E(DIHE)=2266.789 E(IMPR)=96.573 E(VDW )=1438.019 E(ELEC)=-21852.106 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=43.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.310 E(kin)=26.050 temperature=1.818 | | Etotal =96.206 grad(E)=0.507 E(BOND)=19.638 E(ANGL)=16.216 | | E(DIHE)=3.257 E(IMPR)=2.402 E(VDW )=23.620 E(ELEC)=89.514 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=2.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16287.398 E(kin)=716.544 temperature=49.997 | | Etotal =-17003.942 grad(E)=11.051 E(BOND)=759.501 E(ANGL)=362.465 | | E(DIHE)=2270.490 E(IMPR)=94.417 E(VDW )=1583.965 E(ELEC)=-22119.685 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=42.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16274.739 E(kin)=722.880 temperature=50.440 | | Etotal =-16997.620 grad(E)=11.142 E(BOND)=737.372 E(ANGL)=372.036 | | E(DIHE)=2269.341 E(IMPR)=94.035 E(VDW )=1539.882 E(ELEC)=-22057.906 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=43.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.802 E(kin)=10.277 temperature=0.717 | | Etotal =14.973 grad(E)=0.182 E(BOND)=13.878 E(ANGL)=8.289 | | E(DIHE)=2.572 E(IMPR)=2.519 E(VDW )=37.175 E(ELEC)=48.362 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=2.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16185.887 E(kin)=742.151 temperature=51.784 | | Etotal =-16928.038 grad(E)=11.469 E(BOND)=743.834 E(ANGL)=383.085 | | E(DIHE)=2268.065 E(IMPR)=95.304 E(VDW )=1488.951 E(ELEC)=-21955.006 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=43.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.249 E(kin)=27.631 temperature=1.928 | | Etotal =97.886 grad(E)=0.502 E(BOND)=18.190 E(ANGL)=16.968 | | E(DIHE)=3.200 E(IMPR)=2.769 E(VDW )=59.699 E(ELEC)=125.556 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=2.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16300.469 E(kin)=731.012 temperature=51.007 | | Etotal =-17031.481 grad(E)=10.886 E(BOND)=745.768 E(ANGL)=354.739 | | E(DIHE)=2267.828 E(IMPR)=96.040 E(VDW )=1566.872 E(ELEC)=-22110.764 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=45.454 | | 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)=-16298.661 E(kin)=718.479 temperature=50.132 | | Etotal =-17017.140 grad(E)=11.056 E(BOND)=733.219 E(ANGL)=363.077 | | E(DIHE)=2269.222 E(IMPR)=92.624 E(VDW )=1568.436 E(ELEC)=-22090.451 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=43.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.703 E(kin)=8.123 temperature=0.567 | | Etotal =9.368 grad(E)=0.161 E(BOND)=12.752 E(ANGL)=5.154 | | E(DIHE)=2.144 E(IMPR)=2.676 E(VDW )=7.620 E(ELEC)=14.949 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16223.478 E(kin)=734.260 temperature=51.234 | | Etotal =-16957.739 grad(E)=11.331 E(BOND)=740.296 E(ANGL)=376.415 | | E(DIHE)=2268.451 E(IMPR)=94.411 E(VDW )=1515.446 E(ELEC)=-22000.154 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=43.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.437 E(kin)=25.603 temperature=1.786 | | Etotal =90.450 grad(E)=0.463 E(BOND)=17.316 E(ANGL)=17.022 | | E(DIHE)=2.942 E(IMPR)=3.016 E(VDW )=61.639 E(ELEC)=121.081 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=2.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16285.555 E(kin)=701.075 temperature=48.918 | | Etotal =-16986.630 grad(E)=11.396 E(BOND)=757.857 E(ANGL)=372.425 | | E(DIHE)=2271.544 E(IMPR)=98.006 E(VDW )=1511.755 E(ELEC)=-22046.925 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=45.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16293.365 E(kin)=714.417 temperature=49.849 | | Etotal =-17007.781 grad(E)=11.079 E(BOND)=730.500 E(ANGL)=367.947 | | E(DIHE)=2272.263 E(IMPR)=93.403 E(VDW )=1532.632 E(ELEC)=-22051.348 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=43.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.828 E(kin)=6.833 temperature=0.477 | | Etotal =8.157 grad(E)=0.125 E(BOND)=13.472 E(ANGL)=4.664 | | E(DIHE)=3.009 E(IMPR)=2.867 E(VDW )=27.244 E(ELEC)=31.167 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=2.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16240.950 E(kin)=729.299 temperature=50.887 | | Etotal =-16970.249 grad(E)=11.268 E(BOND)=737.847 E(ANGL)=374.298 | | E(DIHE)=2269.404 E(IMPR)=94.159 E(VDW )=1519.743 E(ELEC)=-22012.953 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=43.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.996 E(kin)=24.023 temperature=1.676 | | Etotal =81.376 grad(E)=0.420 E(BOND)=16.978 E(ANGL)=15.368 | | E(DIHE)=3.388 E(IMPR)=3.011 E(VDW )=55.592 E(ELEC)=108.304 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.289 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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 4808 SELRPN: 779 atoms have been selected out of 4808 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 4808 SELRPN: 779 atoms have been selected out of 4808 SELRPN: 779 atoms have been selected out of 4808 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 SELRPN: 4808 atoms have been selected out of 4808 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 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 SELRPN: 11 atoms have been selected out of 4808 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 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 SELRPN: 9 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 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 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 SELRPN: 6 atoms have been selected out of 4808 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 96 atoms have been selected out of 4808 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 SELRPN: 101 atoms have been selected out of 4808 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4808 atoms have been selected out of 4808 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= 14424 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 velocity [A/ps] : -0.00471 0.00006 -0.01577 ang. mom. [amu A/ps] : 20734.01316 22020.29420 73032.43592 kin. ener. [Kcal/mol] : 0.07783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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)=-16624.293 E(kin)=362.337 temperature=25.282 | | Etotal =-16986.630 grad(E)=11.396 E(BOND)=757.857 E(ANGL)=372.425 | | E(DIHE)=2271.544 E(IMPR)=98.006 E(VDW )=1511.755 E(ELEC)=-22046.925 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=45.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17007.317 E(kin)=373.472 temperature=26.059 | | Etotal =-17380.790 grad(E)=7.957 E(BOND)=669.338 E(ANGL)=288.551 | | E(DIHE)=2265.485 E(IMPR)=80.004 E(VDW )=1556.197 E(ELEC)=-22285.516 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=42.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16872.258 E(kin)=404.990 temperature=28.258 | | Etotal =-17277.248 grad(E)=8.576 E(BOND)=661.051 E(ANGL)=307.371 | | E(DIHE)=2270.292 E(IMPR)=81.583 E(VDW )=1509.987 E(ELEC)=-22152.831 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=41.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.475 E(kin)=27.738 temperature=1.935 | | Etotal =93.015 grad(E)=0.724 E(BOND)=18.462 E(ANGL)=18.744 | | E(DIHE)=3.398 E(IMPR)=3.063 E(VDW )=28.432 E(ELEC)=84.009 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=1.185 | | 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 638498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17056.732 E(kin)=364.350 temperature=25.423 | | Etotal =-17421.082 grad(E)=7.424 E(BOND)=665.824 E(ANGL)=278.558 | | E(DIHE)=2266.982 E(IMPR)=73.387 E(VDW )=1640.420 E(ELEC)=-22389.997 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=40.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17043.609 E(kin)=363.870 temperature=25.389 | | Etotal =-17407.479 grad(E)=7.725 E(BOND)=647.450 E(ANGL)=287.618 | | E(DIHE)=2264.968 E(IMPR)=77.042 E(VDW )=1605.429 E(ELEC)=-22334.744 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=41.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.560 E(kin)=8.723 temperature=0.609 | | Etotal =11.974 grad(E)=0.295 E(BOND)=12.643 E(ANGL)=5.978 | | E(DIHE)=1.638 E(IMPR)=1.996 E(VDW )=25.791 E(ELEC)=36.341 | | E(HARM)=0.000 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=1.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16957.933 E(kin)=384.430 temperature=26.824 | | Etotal =-17342.363 grad(E)=8.151 E(BOND)=654.250 E(ANGL)=297.495 | | E(DIHE)=2267.630 E(IMPR)=79.313 E(VDW )=1557.708 E(ELEC)=-22243.788 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=41.613 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.741 E(kin)=29.077 temperature=2.029 | | Etotal =92.939 grad(E)=0.697 E(BOND)=17.222 E(ANGL)=17.061 | | E(DIHE)=3.769 E(IMPR)=3.441 E(VDW )=54.901 E(ELEC)=111.634 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17056.037 E(kin)=360.409 temperature=25.148 | | Etotal =-17416.447 grad(E)=7.543 E(BOND)=645.167 E(ANGL)=294.021 | | E(DIHE)=2263.422 E(IMPR)=76.093 E(VDW )=1592.763 E(ELEC)=-22332.973 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=40.978 | | 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)=-17060.547 E(kin)=358.220 temperature=24.995 | | Etotal =-17418.768 grad(E)=7.640 E(BOND)=647.839 E(ANGL)=290.645 | | E(DIHE)=2264.666 E(IMPR)=75.112 E(VDW )=1623.356 E(ELEC)=-22365.713 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=41.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.966 E(kin)=5.249 temperature=0.366 | | Etotal =5.557 grad(E)=0.172 E(BOND)=12.225 E(ANGL)=4.903 | | E(DIHE)=1.744 E(IMPR)=2.276 E(VDW )=18.203 E(ELEC)=20.509 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=0.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16992.138 E(kin)=375.693 temperature=26.214 | | Etotal =-17367.832 grad(E)=7.980 E(BOND)=652.113 E(ANGL)=295.212 | | E(DIHE)=2266.642 E(IMPR)=77.913 E(VDW )=1579.590 E(ELEC)=-22284.429 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=41.679 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.355 E(kin)=26.935 temperature=1.879 | | Etotal =84.059 grad(E)=0.626 E(BOND)=16.021 E(ANGL)=14.577 | | E(DIHE)=3.526 E(IMPR)=3.680 E(VDW )=55.475 E(ELEC)=108.406 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=1.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17031.706 E(kin)=348.288 temperature=24.302 | | Etotal =-17379.994 grad(E)=8.039 E(BOND)=654.072 E(ANGL)=299.298 | | E(DIHE)=2265.135 E(IMPR)=75.069 E(VDW )=1565.595 E(ELEC)=-22284.451 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=42.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17047.438 E(kin)=355.212 temperature=24.785 | | Etotal =-17402.650 grad(E)=7.714 E(BOND)=646.899 E(ANGL)=296.950 | | E(DIHE)=2262.636 E(IMPR)=75.965 E(VDW )=1568.323 E(ELEC)=-22298.396 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=41.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.692 E(kin)=3.966 temperature=0.277 | | Etotal =9.123 grad(E)=0.109 E(BOND)=11.316 E(ANGL)=4.936 | | E(DIHE)=1.153 E(IMPR)=2.673 E(VDW )=9.156 E(ELEC)=16.526 | | E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=1.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17005.963 E(kin)=370.573 temperature=25.857 | | Etotal =-17376.536 grad(E)=7.914 E(BOND)=650.810 E(ANGL)=295.646 | | E(DIHE)=2265.641 E(IMPR)=77.426 E(VDW )=1576.774 E(ELEC)=-22287.921 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=41.604 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.903 E(kin)=25.034 temperature=1.747 | | Etotal =74.482 grad(E)=0.557 E(BOND)=15.153 E(ANGL)=12.885 | | E(DIHE)=3.559 E(IMPR)=3.557 E(VDW )=48.507 E(ELEC)=94.439 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=1.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.17449 12.73947 -20.54426 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= 14424 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.994 grad(E)=8.039 E(BOND)=654.072 E(ANGL)=299.298 | | E(DIHE)=2265.135 E(IMPR)=75.069 E(VDW )=1565.595 E(ELEC)=-22284.451 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=42.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.886 grad(E)=7.748 E(BOND)=650.294 E(ANGL)=295.985 | | E(DIHE)=2265.058 E(IMPR)=74.517 E(VDW )=1565.478 E(ELEC)=-22284.489 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=42.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17445.742 grad(E)=5.398 E(BOND)=621.407 E(ANGL)=272.250 | | E(DIHE)=2264.408 E(IMPR)=71.354 E(VDW )=1564.525 E(ELEC)=-22284.826 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=41.904 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17490.358 grad(E)=4.774 E(BOND)=591.653 E(ANGL)=257.420 | | E(DIHE)=2263.365 E(IMPR)=74.481 E(VDW )=1563.159 E(ELEC)=-22285.487 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=41.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.798 grad(E)=8.307 E(BOND)=572.096 E(ANGL)=251.737 | | E(DIHE)=2263.386 E(IMPR)=93.698 E(VDW )=1561.311 E(ELEC)=-22285.831 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=41.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17512.177 grad(E)=4.166 E(BOND)=578.227 E(ANGL)=253.479 | | E(DIHE)=2263.342 E(IMPR)=71.489 E(VDW )=1562.067 E(ELEC)=-22285.680 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=41.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17536.694 grad(E)=2.462 E(BOND)=566.755 E(ANGL)=246.412 | | E(DIHE)=2263.387 E(IMPR)=67.611 E(VDW )=1560.564 E(ELEC)=-22286.142 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=41.525 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17543.858 grad(E)=2.791 E(BOND)=563.628 E(ANGL)=243.070 | | E(DIHE)=2263.504 E(IMPR)=68.538 E(VDW )=1559.360 E(ELEC)=-22286.566 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=41.510 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17551.428 grad(E)=4.202 E(BOND)=560.002 E(ANGL)=240.279 | | E(DIHE)=2263.130 E(IMPR)=71.974 E(VDW )=1557.233 E(ELEC)=-22288.519 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=41.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17553.546 grad(E)=2.722 E(BOND)=560.529 E(ANGL)=240.796 | | E(DIHE)=2263.194 E(IMPR)=67.436 E(VDW )=1557.885 E(ELEC)=-22287.895 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=41.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.288 grad(E)=2.133 E(BOND)=557.314 E(ANGL)=238.543 | | E(DIHE)=2263.060 E(IMPR)=65.555 E(VDW )=1556.118 E(ELEC)=-22290.316 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=41.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17566.247 grad(E)=2.754 E(BOND)=557.003 E(ANGL)=238.200 | | E(DIHE)=2263.042 E(IMPR)=66.826 E(VDW )=1555.491 E(ELEC)=-22291.232 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=41.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.827 grad(E)=2.015 E(BOND)=556.222 E(ANGL)=236.045 | | E(DIHE)=2262.697 E(IMPR)=63.575 E(VDW )=1552.956 E(ELEC)=-22296.655 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=41.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17581.154 grad(E)=2.316 E(BOND)=556.704 E(ANGL)=236.069 | | E(DIHE)=2262.687 E(IMPR)=64.091 E(VDW )=1552.561 E(ELEC)=-22297.595 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=41.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17591.075 grad(E)=2.803 E(BOND)=556.627 E(ANGL)=233.114 | | E(DIHE)=2262.562 E(IMPR)=66.298 E(VDW )=1550.665 E(ELEC)=-22304.590 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=41.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17591.109 grad(E)=2.645 E(BOND)=556.496 E(ANGL)=233.198 | | E(DIHE)=2262.566 E(IMPR)=65.826 E(VDW )=1550.758 E(ELEC)=-22304.205 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=41.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.526 grad(E)=1.873 E(BOND)=558.046 E(ANGL)=231.058 | | E(DIHE)=2262.495 E(IMPR)=63.627 E(VDW )=1548.997 E(ELEC)=-22312.023 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=41.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.331 grad(E)=2.331 E(BOND)=559.513 E(ANGL)=230.926 | | E(DIHE)=2262.515 E(IMPR)=64.466 E(VDW )=1548.517 E(ELEC)=-22314.571 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=41.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17617.910 grad(E)=1.916 E(BOND)=559.008 E(ANGL)=230.332 | | E(DIHE)=2261.818 E(IMPR)=64.046 E(VDW )=1546.766 E(ELEC)=-22324.362 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=41.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.485 grad(E)=2.600 E(BOND)=560.477 E(ANGL)=231.344 | | E(DIHE)=2261.580 E(IMPR)=65.367 E(VDW )=1546.134 E(ELEC)=-22328.999 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=41.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.234 grad(E)=4.728 E(BOND)=565.516 E(ANGL)=233.088 | | E(DIHE)=2260.869 E(IMPR)=72.605 E(VDW )=1544.309 E(ELEC)=-22344.400 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=41.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17628.131 grad(E)=2.458 E(BOND)=562.151 E(ANGL)=231.765 | | E(DIHE)=2261.145 E(IMPR)=65.001 E(VDW )=1544.919 E(ELEC)=-22337.803 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=41.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17637.321 grad(E)=1.432 E(BOND)=564.065 E(ANGL)=230.532 | | E(DIHE)=2261.204 E(IMPR)=63.396 E(VDW )=1544.133 E(ELEC)=-22345.294 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=41.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17637.662 grad(E)=1.671 E(BOND)=565.157 E(ANGL)=230.576 | | E(DIHE)=2261.248 E(IMPR)=63.740 E(VDW )=1544.010 E(ELEC)=-22347.037 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=41.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.419 grad(E)=1.265 E(BOND)=565.074 E(ANGL)=229.393 | | E(DIHE)=2261.180 E(IMPR)=62.530 E(VDW )=1543.741 E(ELEC)=-22349.931 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=41.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17644.015 grad(E)=1.667 E(BOND)=565.569 E(ANGL)=229.177 | | E(DIHE)=2261.199 E(IMPR)=62.991 E(VDW )=1543.672 E(ELEC)=-22351.204 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=41.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17652.564 grad(E)=1.448 E(BOND)=563.352 E(ANGL)=227.996 | | E(DIHE)=2260.942 E(IMPR)=61.914 E(VDW )=1543.494 E(ELEC)=-22354.843 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=41.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.773 grad(E)=2.043 E(BOND)=563.286 E(ANGL)=228.184 | | E(DIHE)=2260.839 E(IMPR)=62.564 E(VDW )=1543.549 E(ELEC)=-22356.811 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=41.331 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17656.293 grad(E)=3.858 E(BOND)=561.499 E(ANGL)=228.856 | | E(DIHE)=2260.734 E(IMPR)=68.174 E(VDW )=1543.925 E(ELEC)=-22363.920 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=41.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-17659.375 grad(E)=2.038 E(BOND)=561.644 E(ANGL)=228.177 | | E(DIHE)=2260.762 E(IMPR)=62.788 E(VDW )=1543.655 E(ELEC)=-22360.898 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=41.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17665.854 grad(E)=1.410 E(BOND)=560.269 E(ANGL)=228.403 | | E(DIHE)=2260.972 E(IMPR)=61.953 E(VDW )=1543.927 E(ELEC)=-22365.645 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=41.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17666.031 grad(E)=1.637 E(BOND)=560.367 E(ANGL)=228.648 | | E(DIHE)=2261.021 E(IMPR)=62.252 E(VDW )=1544.016 E(ELEC)=-22366.566 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=41.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17668.955 grad(E)=2.078 E(BOND)=559.880 E(ANGL)=228.779 | | E(DIHE)=2261.378 E(IMPR)=62.419 E(VDW )=1544.613 E(ELEC)=-22370.009 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=40.970 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17669.285 grad(E)=1.526 E(BOND)=559.837 E(ANGL)=228.659 | | E(DIHE)=2261.288 E(IMPR)=61.618 E(VDW )=1544.452 E(ELEC)=-22369.179 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=40.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17673.337 grad(E)=1.069 E(BOND)=559.055 E(ANGL)=228.276 | | E(DIHE)=2261.235 E(IMPR)=60.853 E(VDW )=1544.876 E(ELEC)=-22371.514 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=40.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17674.256 grad(E)=1.481 E(BOND)=559.119 E(ANGL)=228.426 | | E(DIHE)=2261.214 E(IMPR)=61.197 E(VDW )=1545.254 E(ELEC)=-22373.268 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=40.802 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17679.679 grad(E)=1.579 E(BOND)=559.414 E(ANGL)=227.863 | | E(DIHE)=2261.103 E(IMPR)=61.115 E(VDW )=1546.058 E(ELEC)=-22378.815 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=40.647 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17679.821 grad(E)=1.857 E(BOND)=559.673 E(ANGL)=227.927 | | E(DIHE)=2261.087 E(IMPR)=61.564 E(VDW )=1546.240 E(ELEC)=-22379.864 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=40.620 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17683.705 grad(E)=2.054 E(BOND)=561.854 E(ANGL)=227.911 | | E(DIHE)=2261.144 E(IMPR)=62.310 E(VDW )=1547.561 E(ELEC)=-22387.990 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=40.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17684.095 grad(E)=1.518 E(BOND)=561.097 E(ANGL)=227.747 | | E(DIHE)=2261.125 E(IMPR)=61.325 E(VDW )=1547.219 E(ELEC)=-22386.111 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=40.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.262 grad(E)=1.009 E(BOND)=561.785 E(ANGL)=227.213 | | E(DIHE)=2261.176 E(IMPR)=60.958 E(VDW )=1547.916 E(ELEC)=-22390.785 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=40.465 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17689.390 grad(E)=1.348 E(BOND)=563.145 E(ANGL)=227.216 | | E(DIHE)=2261.237 E(IMPR)=61.714 E(VDW )=1548.600 E(ELEC)=-22394.775 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=40.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17693.548 grad(E)=1.441 E(BOND)=564.055 E(ANGL)=226.473 | | E(DIHE)=2261.173 E(IMPR)=61.906 E(VDW )=1550.126 E(ELEC)=-22400.688 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=40.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17693.548 grad(E)=1.433 E(BOND)=564.043 E(ANGL)=226.473 | | E(DIHE)=2261.173 E(IMPR)=61.893 E(VDW )=1550.117 E(ELEC)=-22400.656 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=40.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.300 grad(E)=2.008 E(BOND)=565.009 E(ANGL)=226.309 | | E(DIHE)=2261.027 E(IMPR)=62.301 E(VDW )=1551.822 E(ELEC)=-22406.182 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=40.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-17696.656 grad(E)=1.457 E(BOND)=564.557 E(ANGL)=226.228 | | E(DIHE)=2261.058 E(IMPR)=61.521 E(VDW )=1551.365 E(ELEC)=-22404.791 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=40.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17699.955 grad(E)=1.120 E(BOND)=565.207 E(ANGL)=226.134 | | E(DIHE)=2260.940 E(IMPR)=60.832 E(VDW )=1552.708 E(ELEC)=-22409.249 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=40.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17699.968 grad(E)=1.190 E(BOND)=565.299 E(ANGL)=226.159 | | E(DIHE)=2260.934 E(IMPR)=60.901 E(VDW )=1552.802 E(ELEC)=-22409.543 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=40.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.814 grad(E)=0.997 E(BOND)=565.340 E(ANGL)=226.361 | | E(DIHE)=2260.883 E(IMPR)=60.391 E(VDW )=1553.816 E(ELEC)=-22413.110 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=40.544 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17703.071 grad(E)=1.314 E(BOND)=565.579 E(ANGL)=226.593 | | E(DIHE)=2260.867 E(IMPR)=60.663 E(VDW )=1554.250 E(ELEC)=-22414.547 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=40.556 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.834 grad(E)=1.407 E(BOND)=565.263 E(ANGL)=226.849 | | E(DIHE)=2260.624 E(IMPR)=60.796 E(VDW )=1555.825 E(ELEC)=-22418.669 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=40.564 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17705.868 grad(E)=1.262 E(BOND)=565.234 E(ANGL)=226.784 | | E(DIHE)=2260.646 E(IMPR)=60.589 E(VDW )=1555.662 E(ELEC)=-22418.264 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=40.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17709.272 grad(E)=0.858 E(BOND)=563.984 E(ANGL)=226.220 | | E(DIHE)=2260.502 E(IMPR)=60.294 E(VDW )=1557.071 E(ELEC)=-22420.735 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=40.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17709.658 grad(E)=1.113 E(BOND)=563.782 E(ANGL)=226.215 | | E(DIHE)=2260.443 E(IMPR)=60.650 E(VDW )=1557.775 E(ELEC)=-22421.885 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=40.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17712.199 grad(E)=1.351 E(BOND)=562.721 E(ANGL)=225.087 | | E(DIHE)=2260.559 E(IMPR)=60.956 E(VDW )=1559.664 E(ELEC)=-22424.577 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=40.454 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17712.248 grad(E)=1.180 E(BOND)=562.753 E(ANGL)=225.161 | | E(DIHE)=2260.543 E(IMPR)=60.738 E(VDW )=1559.427 E(ELEC)=-22424.253 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=40.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17712.986 grad(E)=1.986 E(BOND)=562.773 E(ANGL)=224.852 | | E(DIHE)=2260.626 E(IMPR)=61.743 E(VDW )=1561.262 E(ELEC)=-22427.581 | | E(HARM)=0.000 E(CDIH)=2.992 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17713.759 grad(E)=1.048 E(BOND)=562.574 E(ANGL)=224.875 | | E(DIHE)=2260.588 E(IMPR)=60.567 E(VDW )=1560.479 E(ELEC)=-22426.195 | | E(HARM)=0.000 E(CDIH)=2.960 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.471 grad(E)=0.706 E(BOND)=562.572 E(ANGL)=224.870 | | E(DIHE)=2260.621 E(IMPR)=60.159 E(VDW )=1561.404 E(ELEC)=-22428.337 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=40.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17715.880 grad(E)=0.955 E(BOND)=562.808 E(ANGL)=225.027 | | E(DIHE)=2260.655 E(IMPR)=60.332 E(VDW )=1562.152 E(ELEC)=-22430.010 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=40.267 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17718.243 grad(E)=0.744 E(BOND)=562.872 E(ANGL)=224.944 | | E(DIHE)=2260.583 E(IMPR)=60.202 E(VDW )=1563.726 E(ELEC)=-22433.579 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=40.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17718.551 grad(E)=1.014 E(BOND)=563.204 E(ANGL)=225.083 | | E(DIHE)=2260.555 E(IMPR)=60.508 E(VDW )=1564.565 E(ELEC)=-22435.410 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=40.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-17720.039 grad(E)=1.640 E(BOND)=563.485 E(ANGL)=224.284 | | E(DIHE)=2260.709 E(IMPR)=61.481 E(VDW )=1567.277 E(ELEC)=-22440.242 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=39.957 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17720.402 grad(E)=1.093 E(BOND)=563.236 E(ANGL)=224.418 | | E(DIHE)=2260.658 E(IMPR)=60.671 E(VDW )=1566.424 E(ELEC)=-22438.761 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=39.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.387 grad(E)=0.809 E(BOND)=563.483 E(ANGL)=223.765 | | E(DIHE)=2260.651 E(IMPR)=60.744 E(VDW )=1568.397 E(ELEC)=-22442.393 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=39.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17722.397 grad(E)=0.867 E(BOND)=563.541 E(ANGL)=223.740 | | E(DIHE)=2260.652 E(IMPR)=60.821 E(VDW )=1568.554 E(ELEC)=-22442.674 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=39.887 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17724.103 grad(E)=0.765 E(BOND)=563.859 E(ANGL)=223.801 | | E(DIHE)=2260.560 E(IMPR)=60.854 E(VDW )=1569.929 E(ELEC)=-22445.861 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17724.356 grad(E)=1.090 E(BOND)=564.269 E(ANGL)=223.971 | | E(DIHE)=2260.513 E(IMPR)=61.168 E(VDW )=1570.724 E(ELEC)=-22447.648 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=39.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17725.514 grad(E)=1.382 E(BOND)=565.558 E(ANGL)=224.524 | | E(DIHE)=2260.503 E(IMPR)=61.190 E(VDW )=1573.102 E(ELEC)=-22452.835 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=39.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17725.747 grad(E)=0.927 E(BOND)=565.087 E(ANGL)=224.303 | | E(DIHE)=2260.503 E(IMPR)=60.792 E(VDW )=1572.398 E(ELEC)=-22451.331 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=39.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17727.326 grad(E)=0.642 E(BOND)=565.232 E(ANGL)=224.303 | | E(DIHE)=2260.475 E(IMPR)=60.360 E(VDW )=1573.628 E(ELEC)=-22453.854 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=39.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17728.103 grad(E)=0.839 E(BOND)=565.954 E(ANGL)=224.632 | | E(DIHE)=2260.457 E(IMPR)=60.166 E(VDW )=1575.342 E(ELEC)=-22457.246 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=39.598 | | 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= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-17730.078 grad(E)=0.882 E(BOND)=565.457 E(ANGL)=224.395 | | E(DIHE)=2260.363 E(IMPR)=60.019 E(VDW )=1578.019 E(ELEC)=-22460.941 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=39.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17730.079 grad(E)=0.902 E(BOND)=565.460 E(ANGL)=224.399 | | E(DIHE)=2260.361 E(IMPR)=60.035 E(VDW )=1578.084 E(ELEC)=-22461.029 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=39.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17731.242 grad(E)=1.413 E(BOND)=565.028 E(ANGL)=223.992 | | E(DIHE)=2260.178 E(IMPR)=60.753 E(VDW )=1580.976 E(ELEC)=-22464.792 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=39.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17731.478 grad(E)=0.966 E(BOND)=565.027 E(ANGL)=224.033 | | E(DIHE)=2260.226 E(IMPR)=60.198 E(VDW )=1580.119 E(ELEC)=-22463.698 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=39.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17732.823 grad(E)=0.863 E(BOND)=564.819 E(ANGL)=223.490 | | E(DIHE)=2260.186 E(IMPR)=60.514 E(VDW )=1582.211 E(ELEC)=-22466.686 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=39.832 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17732.825 grad(E)=0.830 E(BOND)=564.816 E(ANGL)=223.503 | | E(DIHE)=2260.187 E(IMPR)=60.470 E(VDW )=1582.130 E(ELEC)=-22466.573 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=39.830 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17734.152 grad(E)=0.577 E(BOND)=564.691 E(ANGL)=223.070 | | E(DIHE)=2260.262 E(IMPR)=60.440 E(VDW )=1583.635 E(ELEC)=-22468.921 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=39.825 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17734.311 grad(E)=0.757 E(BOND)=564.776 E(ANGL)=222.960 | | E(DIHE)=2260.308 E(IMPR)=60.634 E(VDW )=1584.382 E(ELEC)=-22470.061 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=39.824 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17735.315 grad(E)=1.127 E(BOND)=564.473 E(ANGL)=222.859 | | E(DIHE)=2260.168 E(IMPR)=61.074 E(VDW )=1586.156 E(ELEC)=-22472.615 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=39.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17735.351 grad(E)=0.942 E(BOND)=564.483 E(ANGL)=222.848 | | E(DIHE)=2260.189 E(IMPR)=60.881 E(VDW )=1585.872 E(ELEC)=-22472.213 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=39.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17736.539 grad(E)=0.675 E(BOND)=564.345 E(ANGL)=222.916 | | E(DIHE)=2260.067 E(IMPR)=60.581 E(VDW )=1587.402 E(ELEC)=-22474.320 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=39.755 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17736.563 grad(E)=0.770 E(BOND)=564.366 E(ANGL)=222.956 | | E(DIHE)=2260.049 E(IMPR)=60.622 E(VDW )=1587.657 E(ELEC)=-22474.666 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=39.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17737.633 grad(E)=0.651 E(BOND)=564.349 E(ANGL)=222.867 | | E(DIHE)=2259.936 E(IMPR)=60.503 E(VDW )=1588.912 E(ELEC)=-22476.648 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=39.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17737.750 grad(E)=0.881 E(BOND)=564.426 E(ANGL)=222.879 | | E(DIHE)=2259.887 E(IMPR)=60.666 E(VDW )=1589.493 E(ELEC)=-22477.550 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=39.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17738.930 grad(E)=0.763 E(BOND)=564.907 E(ANGL)=222.797 | | E(DIHE)=2259.766 E(IMPR)=60.551 E(VDW )=1591.401 E(ELEC)=-22480.882 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=39.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17738.930 grad(E)=0.759 E(BOND)=564.903 E(ANGL)=222.796 | | E(DIHE)=2259.767 E(IMPR)=60.548 E(VDW )=1591.390 E(ELEC)=-22480.864 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=39.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17740.150 grad(E)=0.539 E(BOND)=565.202 E(ANGL)=222.669 | | E(DIHE)=2259.907 E(IMPR)=60.336 E(VDW )=1592.893 E(ELEC)=-22483.706 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=39.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17740.366 grad(E)=0.737 E(BOND)=565.558 E(ANGL)=222.692 | | E(DIHE)=2260.002 E(IMPR)=60.456 E(VDW )=1593.861 E(ELEC)=-22485.499 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=39.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17741.496 grad(E)=0.959 E(BOND)=566.175 E(ANGL)=222.363 | | E(DIHE)=2260.179 E(IMPR)=60.595 E(VDW )=1596.328 E(ELEC)=-22489.611 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=39.742 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17741.527 grad(E)=0.818 E(BOND)=566.037 E(ANGL)=222.380 | | E(DIHE)=2260.153 E(IMPR)=60.475 E(VDW )=1595.977 E(ELEC)=-22489.035 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=39.742 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17742.257 grad(E)=1.097 E(BOND)=566.421 E(ANGL)=222.284 | | E(DIHE)=2260.169 E(IMPR)=60.633 E(VDW )=1598.121 E(ELEC)=-22492.325 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=39.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17742.374 grad(E)=0.769 E(BOND)=566.268 E(ANGL)=222.277 | | E(DIHE)=2260.163 E(IMPR)=60.368 E(VDW )=1597.534 E(ELEC)=-22491.436 | | E(HARM)=0.000 E(CDIH)=2.726 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17743.468 grad(E)=0.511 E(BOND)=566.233 E(ANGL)=222.143 | | E(DIHE)=2260.079 E(IMPR)=60.172 E(VDW )=1598.959 E(ELEC)=-22493.527 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=39.708 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17743.758 grad(E)=0.682 E(BOND)=566.414 E(ANGL)=222.160 | | E(DIHE)=2260.014 E(IMPR)=60.261 E(VDW )=1600.182 E(ELEC)=-22495.286 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=39.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17745.044 grad(E)=0.609 E(BOND)=566.410 E(ANGL)=221.912 | | E(DIHE)=2260.161 E(IMPR)=60.122 E(VDW )=1602.510 E(ELEC)=-22498.693 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=39.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17745.089 grad(E)=0.729 E(BOND)=566.486 E(ANGL)=221.913 | | E(DIHE)=2260.196 E(IMPR)=60.186 E(VDW )=1603.039 E(ELEC)=-22499.454 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=39.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17745.692 grad(E)=1.219 E(BOND)=566.753 E(ANGL)=221.807 | | E(DIHE)=2260.224 E(IMPR)=60.575 E(VDW )=1605.942 E(ELEC)=-22503.536 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=39.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17745.949 grad(E)=0.745 E(BOND)=566.573 E(ANGL)=221.790 | | E(DIHE)=2260.211 E(IMPR)=60.124 E(VDW )=1604.906 E(ELEC)=-22502.096 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=39.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17746.949 grad(E)=0.546 E(BOND)=566.505 E(ANGL)=221.641 | | E(DIHE)=2260.076 E(IMPR)=59.843 E(VDW )=1606.781 E(ELEC)=-22504.310 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=39.657 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17746.976 grad(E)=0.635 E(BOND)=566.538 E(ANGL)=221.643 | | E(DIHE)=2260.050 E(IMPR)=59.870 E(VDW )=1607.148 E(ELEC)=-22504.736 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=39.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17747.722 grad(E)=0.779 E(BOND)=566.065 E(ANGL)=221.505 | | E(DIHE)=2259.926 E(IMPR)=59.728 E(VDW )=1608.776 E(ELEC)=-22506.192 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=39.586 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17747.722 grad(E)=0.778 E(BOND)=566.065 E(ANGL)=221.505 | | E(DIHE)=2259.926 E(IMPR)=59.728 E(VDW )=1608.775 E(ELEC)=-22506.191 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=39.586 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17748.549 grad(E)=0.607 E(BOND)=565.673 E(ANGL)=221.448 | | E(DIHE)=2259.901 E(IMPR)=59.422 E(VDW )=1610.410 E(ELEC)=-22507.831 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=39.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17748.559 grad(E)=0.675 E(BOND)=565.643 E(ANGL)=221.455 | | E(DIHE)=2259.898 E(IMPR)=59.440 E(VDW )=1610.614 E(ELEC)=-22508.033 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=39.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17749.419 grad(E)=0.522 E(BOND)=565.667 E(ANGL)=221.509 | | E(DIHE)=2259.865 E(IMPR)=59.322 E(VDW )=1611.942 E(ELEC)=-22510.130 | | E(HARM)=0.000 E(CDIH)=2.847 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17749.547 grad(E)=0.722 E(BOND)=565.771 E(ANGL)=221.601 | | E(DIHE)=2259.852 E(IMPR)=59.438 E(VDW )=1612.697 E(ELEC)=-22511.306 | | E(HARM)=0.000 E(CDIH)=2.834 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17750.236 grad(E)=0.986 E(BOND)=566.503 E(ANGL)=221.781 | | E(DIHE)=2259.731 E(IMPR)=59.630 E(VDW )=1614.757 E(ELEC)=-22515.090 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=39.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17750.306 grad(E)=0.739 E(BOND)=566.289 E(ANGL)=221.709 | | E(DIHE)=2259.758 E(IMPR)=59.439 E(VDW )=1614.274 E(ELEC)=-22514.213 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=39.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17751.225 grad(E)=0.530 E(BOND)=566.793 E(ANGL)=221.611 | | E(DIHE)=2259.668 E(IMPR)=59.378 E(VDW )=1615.837 E(ELEC)=-22517.038 | | E(HARM)=0.000 E(CDIH)=2.869 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17751.268 grad(E)=0.643 E(BOND)=566.977 E(ANGL)=221.622 | | E(DIHE)=2259.646 E(IMPR)=59.468 E(VDW )=1616.260 E(ELEC)=-22517.791 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=39.669 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17752.220 grad(E)=0.451 E(BOND)=566.972 E(ANGL)=221.253 | | E(DIHE)=2259.715 E(IMPR)=59.373 E(VDW )=1617.712 E(ELEC)=-22519.850 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=39.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17752.327 grad(E)=0.588 E(BOND)=567.076 E(ANGL)=221.150 | | E(DIHE)=2259.752 E(IMPR)=59.471 E(VDW )=1618.396 E(ELEC)=-22520.804 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=39.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-17753.215 grad(E)=0.711 E(BOND)=567.067 E(ANGL)=220.938 | | E(DIHE)=2259.990 E(IMPR)=59.405 E(VDW )=1620.221 E(ELEC)=-22523.470 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=39.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17753.215 grad(E)=0.710 E(BOND)=567.067 E(ANGL)=220.938 | | E(DIHE)=2259.990 E(IMPR)=59.405 E(VDW )=1620.218 E(ELEC)=-22523.466 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=39.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17753.852 grad(E)=0.848 E(BOND)=567.449 E(ANGL)=221.194 | | E(DIHE)=2259.984 E(IMPR)=59.576 E(VDW )=1621.989 E(ELEC)=-22526.698 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=39.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17753.907 grad(E)=0.642 E(BOND)=567.330 E(ANGL)=221.113 | | E(DIHE)=2259.984 E(IMPR)=59.408 E(VDW )=1621.595 E(ELEC)=-22525.987 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=39.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17754.703 grad(E)=0.491 E(BOND)=567.513 E(ANGL)=221.371 | | E(DIHE)=2259.909 E(IMPR)=59.253 E(VDW )=1622.740 E(ELEC)=-22528.178 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=39.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17754.856 grad(E)=0.697 E(BOND)=567.745 E(ANGL)=221.620 | | E(DIHE)=2259.862 E(IMPR)=59.326 E(VDW )=1623.519 E(ELEC)=-22529.647 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=39.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17755.506 grad(E)=0.945 E(BOND)=567.719 E(ANGL)=221.700 | | E(DIHE)=2259.900 E(IMPR)=59.431 E(VDW )=1625.595 E(ELEC)=-22532.625 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=39.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17755.578 grad(E)=0.699 E(BOND)=567.688 E(ANGL)=221.654 | | E(DIHE)=2259.890 E(IMPR)=59.251 E(VDW )=1625.094 E(ELEC)=-22531.913 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=39.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17756.448 grad(E)=0.475 E(BOND)=567.247 E(ANGL)=221.261 | | E(DIHE)=2260.035 E(IMPR)=59.197 E(VDW )=1626.754 E(ELEC)=-22533.718 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=39.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17756.487 grad(E)=0.571 E(BOND)=567.184 E(ANGL)=221.196 | | E(DIHE)=2260.075 E(IMPR)=59.270 E(VDW )=1627.191 E(ELEC)=-22534.186 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=39.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17757.266 grad(E)=0.420 E(BOND)=566.896 E(ANGL)=220.916 | | E(DIHE)=2260.109 E(IMPR)=59.258 E(VDW )=1628.422 E(ELEC)=-22535.665 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=39.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17757.334 grad(E)=0.541 E(BOND)=566.857 E(ANGL)=220.850 | | E(DIHE)=2260.125 E(IMPR)=59.362 E(VDW )=1628.911 E(ELEC)=-22536.244 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=39.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-17758.146 grad(E)=0.596 E(BOND)=566.991 E(ANGL)=220.943 | | E(DIHE)=2260.150 E(IMPR)=59.337 E(VDW )=1630.330 E(ELEC)=-22538.708 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=39.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17758.150 grad(E)=0.640 E(BOND)=567.018 E(ANGL)=220.962 | | E(DIHE)=2260.152 E(IMPR)=59.360 E(VDW )=1630.438 E(ELEC)=-22538.892 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=39.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17758.541 grad(E)=1.075 E(BOND)=567.126 E(ANGL)=221.067 | | E(DIHE)=2260.211 E(IMPR)=59.616 E(VDW )=1631.961 E(ELEC)=-22541.305 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=39.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17758.687 grad(E)=0.671 E(BOND)=567.048 E(ANGL)=221.003 | | E(DIHE)=2260.190 E(IMPR)=59.327 E(VDW )=1631.435 E(ELEC)=-22540.480 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=39.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17759.423 grad(E)=0.444 E(BOND)=566.979 E(ANGL)=220.803 | | E(DIHE)=2260.266 E(IMPR)=59.118 E(VDW )=1632.438 E(ELEC)=-22541.796 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=39.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17759.541 grad(E)=0.583 E(BOND)=567.039 E(ANGL)=220.747 | | E(DIHE)=2260.315 E(IMPR)=59.131 E(VDW )=1633.039 E(ELEC)=-22542.572 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=39.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17760.148 grad(E)=0.741 E(BOND)=567.219 E(ANGL)=220.231 | | E(DIHE)=2260.335 E(IMPR)=59.278 E(VDW )=1634.179 E(ELEC)=-22544.147 | | E(HARM)=0.000 E(CDIH)=2.852 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17760.151 grad(E)=0.697 E(BOND)=567.200 E(ANGL)=220.256 | | E(DIHE)=2260.334 E(IMPR)=59.246 E(VDW )=1634.111 E(ELEC)=-22544.054 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=39.906 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17760.830 grad(E)=0.499 E(BOND)=567.589 E(ANGL)=219.875 | | E(DIHE)=2260.370 E(IMPR)=59.149 E(VDW )=1635.183 E(ELEC)=-22545.740 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=39.876 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17760.840 grad(E)=0.556 E(BOND)=567.661 E(ANGL)=219.841 | | E(DIHE)=2260.376 E(IMPR)=59.176 E(VDW )=1635.325 E(ELEC)=-22545.960 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=39.873 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.457 grad(E)=0.428 E(BOND)=567.788 E(ANGL)=219.901 | | E(DIHE)=2260.382 E(IMPR)=59.123 E(VDW )=1636.107 E(ELEC)=-22547.443 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=39.838 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17761.567 grad(E)=0.606 E(BOND)=567.944 E(ANGL)=219.989 | | E(DIHE)=2260.388 E(IMPR)=59.233 E(VDW )=1636.610 E(ELEC)=-22548.383 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=39.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17762.092 grad(E)=0.731 E(BOND)=568.188 E(ANGL)=220.405 | | E(DIHE)=2260.272 E(IMPR)=59.323 E(VDW )=1637.768 E(ELEC)=-22550.615 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=39.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17762.136 grad(E)=0.558 E(BOND)=568.102 E(ANGL)=220.293 | | E(DIHE)=2260.296 E(IMPR)=59.206 E(VDW )=1637.514 E(ELEC)=-22550.132 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=39.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17762.724 grad(E)=0.436 E(BOND)=568.132 E(ANGL)=220.257 | | E(DIHE)=2260.279 E(IMPR)=59.171 E(VDW )=1638.164 E(ELEC)=-22551.276 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=39.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17762.753 grad(E)=0.535 E(BOND)=568.173 E(ANGL)=220.268 | | E(DIHE)=2260.275 E(IMPR)=59.235 E(VDW )=1638.345 E(ELEC)=-22551.590 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=39.742 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17763.405 grad(E)=0.445 E(BOND)=568.238 E(ANGL)=219.875 | | E(DIHE)=2260.294 E(IMPR)=59.230 E(VDW )=1638.937 E(ELEC)=-22552.487 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=39.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17763.421 grad(E)=0.516 E(BOND)=568.279 E(ANGL)=219.823 | | E(DIHE)=2260.298 E(IMPR)=59.279 E(VDW )=1639.046 E(ELEC)=-22552.649 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=39.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17763.937 grad(E)=0.751 E(BOND)=568.208 E(ANGL)=219.527 | | E(DIHE)=2260.283 E(IMPR)=59.564 E(VDW )=1639.678 E(ELEC)=-22553.650 | | E(HARM)=0.000 E(CDIH)=2.813 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17763.952 grad(E)=0.638 E(BOND)=568.198 E(ANGL)=219.557 | | E(DIHE)=2260.285 E(IMPR)=59.470 E(VDW )=1639.585 E(ELEC)=-22553.505 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=39.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.471 grad(E)=0.493 E(BOND)=568.198 E(ANGL)=219.599 | | E(DIHE)=2260.232 E(IMPR)=59.456 E(VDW )=1640.118 E(ELEC)=-22554.508 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=39.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17764.471 grad(E)=0.482 E(BOND)=568.195 E(ANGL)=219.596 | | E(DIHE)=2260.233 E(IMPR)=59.450 E(VDW )=1640.105 E(ELEC)=-22554.485 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=39.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.936 grad(E)=0.350 E(BOND)=568.122 E(ANGL)=219.614 | | E(DIHE)=2260.181 E(IMPR)=59.444 E(VDW )=1640.409 E(ELEC)=-22555.146 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=39.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-17765.173 grad(E)=0.496 E(BOND)=568.172 E(ANGL)=219.733 | | E(DIHE)=2260.112 E(IMPR)=59.573 E(VDW )=1640.841 E(ELEC)=-22556.058 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=39.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-17765.605 grad(E)=0.801 E(BOND)=567.919 E(ANGL)=219.761 | | E(DIHE)=2260.173 E(IMPR)=59.762 E(VDW )=1641.635 E(ELEC)=-22557.279 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=39.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17765.680 grad(E)=0.562 E(BOND)=567.949 E(ANGL)=219.728 | | E(DIHE)=2260.155 E(IMPR)=59.589 E(VDW )=1641.411 E(ELEC)=-22556.942 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=39.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17766.199 grad(E)=0.497 E(BOND)=567.691 E(ANGL)=219.727 | | E(DIHE)=2260.167 E(IMPR)=59.512 E(VDW )=1642.028 E(ELEC)=-22557.712 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=39.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17766.200 grad(E)=0.509 E(BOND)=567.688 E(ANGL)=219.729 | | E(DIHE)=2260.167 E(IMPR)=59.517 E(VDW )=1642.044 E(ELEC)=-22557.731 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=39.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17766.701 grad(E)=0.450 E(BOND)=567.651 E(ANGL)=219.829 | | E(DIHE)=2260.079 E(IMPR)=59.503 E(VDW )=1642.572 E(ELEC)=-22558.694 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=39.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17766.719 grad(E)=0.538 E(BOND)=567.667 E(ANGL)=219.865 | | E(DIHE)=2260.060 E(IMPR)=59.553 E(VDW )=1642.692 E(ELEC)=-22558.910 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=39.546 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.091 grad(E)=0.735 E(BOND)=567.993 E(ANGL)=219.889 | | E(DIHE)=2260.048 E(IMPR)=59.745 E(VDW )=1643.362 E(ELEC)=-22560.492 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=39.552 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17767.123 grad(E)=0.561 E(BOND)=567.900 E(ANGL)=219.871 | | E(DIHE)=2260.050 E(IMPR)=59.625 E(VDW )=1643.212 E(ELEC)=-22560.143 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=39.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.633 grad(E)=0.380 E(BOND)=568.213 E(ANGL)=219.778 | | E(DIHE)=2260.079 E(IMPR)=59.594 E(VDW )=1643.717 E(ELEC)=-22561.402 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=39.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17767.671 grad(E)=0.474 E(BOND)=568.364 E(ANGL)=219.768 | | E(DIHE)=2260.091 E(IMPR)=59.655 E(VDW )=1643.898 E(ELEC)=-22561.846 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=39.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.106 grad(E)=0.499 E(BOND)=568.341 E(ANGL)=219.610 | | E(DIHE)=2260.083 E(IMPR)=59.701 E(VDW )=1644.339 E(ELEC)=-22562.598 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=39.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.113 grad(E)=0.568 E(BOND)=568.351 E(ANGL)=219.596 | | E(DIHE)=2260.082 E(IMPR)=59.739 E(VDW )=1644.407 E(ELEC)=-22562.710 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=39.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.532 grad(E)=0.486 E(BOND)=568.233 E(ANGL)=219.433 | | E(DIHE)=2260.049 E(IMPR)=59.819 E(VDW )=1644.904 E(ELEC)=-22563.425 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=39.668 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.533 grad(E)=0.460 E(BOND)=568.234 E(ANGL)=219.438 | | E(DIHE)=2260.050 E(IMPR)=59.802 E(VDW )=1644.878 E(ELEC)=-22563.389 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=39.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.949 grad(E)=0.325 E(BOND)=568.174 E(ANGL)=219.301 | | E(DIHE)=2260.061 E(IMPR)=59.762 E(VDW )=1645.184 E(ELEC)=-22563.905 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=39.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17769.132 grad(E)=0.441 E(BOND)=568.222 E(ANGL)=219.208 | | E(DIHE)=2260.079 E(IMPR)=59.822 E(VDW )=1645.571 E(ELEC)=-22564.541 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=39.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17769.609 grad(E)=0.600 E(BOND)=568.447 E(ANGL)=219.080 | | E(DIHE)=2260.141 E(IMPR)=59.853 E(VDW )=1646.138 E(ELEC)=-22565.781 | | E(HARM)=0.000 E(CDIH)=2.767 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17769.619 grad(E)=0.520 E(BOND)=568.398 E(ANGL)=219.084 | | E(DIHE)=2260.132 E(IMPR)=59.815 E(VDW )=1646.064 E(ELEC)=-22565.623 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=39.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17769.934 grad(E)=0.683 E(BOND)=568.359 E(ANGL)=219.057 | | E(DIHE)=2260.210 E(IMPR)=59.770 E(VDW )=1646.499 E(ELEC)=-22566.350 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=39.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17769.979 grad(E)=0.488 E(BOND)=568.346 E(ANGL)=219.049 | | E(DIHE)=2260.189 E(IMPR)=59.697 E(VDW )=1646.384 E(ELEC)=-22566.161 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=39.755 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.387 grad(E)=0.352 E(BOND)=567.977 E(ANGL)=218.940 | | E(DIHE)=2260.191 E(IMPR)=59.596 E(VDW )=1646.597 E(ELEC)=-22566.215 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=39.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17770.425 grad(E)=0.453 E(BOND)=567.861 E(ANGL)=218.917 | | E(DIHE)=2260.195 E(IMPR)=59.618 E(VDW )=1646.688 E(ELEC)=-22566.236 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=39.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17770.804 grad(E)=0.487 E(BOND)=567.435 E(ANGL)=218.823 | | E(DIHE)=2260.183 E(IMPR)=59.513 E(VDW )=1646.891 E(ELEC)=-22566.197 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=39.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.804 grad(E)=0.477 E(BOND)=567.442 E(ANGL)=218.823 | | E(DIHE)=2260.184 E(IMPR)=59.511 E(VDW )=1646.886 E(ELEC)=-22566.198 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=39.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.178 grad(E)=0.466 E(BOND)=567.384 E(ANGL)=218.817 | | E(DIHE)=2260.093 E(IMPR)=59.576 E(VDW )=1647.009 E(ELEC)=-22566.598 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=39.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17771.178 grad(E)=0.459 E(BOND)=567.384 E(ANGL)=218.816 | | E(DIHE)=2260.094 E(IMPR)=59.571 E(VDW )=1647.007 E(ELEC)=-22566.592 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=39.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.586 grad(E)=0.395 E(BOND)=567.662 E(ANGL)=218.862 | | E(DIHE)=2260.030 E(IMPR)=59.580 E(VDW )=1647.056 E(ELEC)=-22567.297 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=39.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17771.599 grad(E)=0.470 E(BOND)=567.744 E(ANGL)=218.885 | | E(DIHE)=2260.018 E(IMPR)=59.619 E(VDW )=1647.069 E(ELEC)=-22567.451 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=39.708 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17771.795 grad(E)=0.769 E(BOND)=568.090 E(ANGL)=218.826 | | E(DIHE)=2260.035 E(IMPR)=59.875 E(VDW )=1647.122 E(ELEC)=-22568.239 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=39.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17771.874 grad(E)=0.472 E(BOND)=567.946 E(ANGL)=218.832 | | E(DIHE)=2260.028 E(IMPR)=59.681 E(VDW )=1647.101 E(ELEC)=-22567.965 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=39.687 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.237 grad(E)=0.300 E(BOND)=568.042 E(ANGL)=218.647 | | E(DIHE)=2260.092 E(IMPR)=59.672 E(VDW )=1647.129 E(ELEC)=-22568.307 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=39.669 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17772.289 grad(E)=0.377 E(BOND)=568.143 E(ANGL)=218.576 | | E(DIHE)=2260.130 E(IMPR)=59.726 E(VDW )=1647.148 E(ELEC)=-22568.491 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=39.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17772.680 grad(E)=0.277 E(BOND)=568.059 E(ANGL)=218.480 | | E(DIHE)=2260.155 E(IMPR)=59.614 E(VDW )=1647.106 E(ELEC)=-22568.543 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=39.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.786 grad(E)=0.396 E(BOND)=568.085 E(ANGL)=218.453 | | E(DIHE)=2260.180 E(IMPR)=59.577 E(VDW )=1647.076 E(ELEC)=-22568.585 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=39.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0005 ----------------------- | Etotal =-17773.160 grad(E)=0.590 E(BOND)=568.398 E(ANGL)=218.556 | | E(DIHE)=2260.291 E(IMPR)=59.442 E(VDW )=1647.037 E(ELEC)=-22569.294 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=39.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17773.184 grad(E)=0.468 E(BOND)=568.309 E(ANGL)=218.518 | | E(DIHE)=2260.268 E(IMPR)=59.420 E(VDW )=1647.043 E(ELEC)=-22569.154 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=39.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17773.509 grad(E)=0.532 E(BOND)=568.672 E(ANGL)=218.626 | | E(DIHE)=2260.345 E(IMPR)=59.372 E(VDW )=1647.050 E(ELEC)=-22569.959 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=39.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.520 grad(E)=0.443 E(BOND)=568.602 E(ANGL)=218.601 | | E(DIHE)=2260.332 E(IMPR)=59.341 E(VDW )=1647.048 E(ELEC)=-22569.833 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=39.592 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.863 grad(E)=0.352 E(BOND)=568.759 E(ANGL)=218.577 | | E(DIHE)=2260.338 E(IMPR)=59.378 E(VDW )=1646.995 E(ELEC)=-22570.242 | | E(HARM)=0.000 E(CDIH)=2.774 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.872 grad(E)=0.410 E(BOND)=568.807 E(ANGL)=218.581 | | E(DIHE)=2260.340 E(IMPR)=59.416 E(VDW )=1646.985 E(ELEC)=-22570.324 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=39.552 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17774.142 grad(E)=0.506 E(BOND)=568.673 E(ANGL)=218.405 | | E(DIHE)=2260.382 E(IMPR)=59.531 E(VDW )=1646.865 E(ELEC)=-22570.269 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=39.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17774.147 grad(E)=0.444 E(BOND)=568.681 E(ANGL)=218.420 | | E(DIHE)=2260.376 E(IMPR)=59.495 E(VDW )=1646.879 E(ELEC)=-22570.276 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=39.526 | | E(COUP)=0.000 E(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 =-17774.418 grad(E)=0.386 E(BOND)=568.436 E(ANGL)=218.264 | | E(DIHE)=2260.429 E(IMPR)=59.521 E(VDW )=1646.726 E(ELEC)=-22570.046 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=39.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17774.418 grad(E)=0.381 E(BOND)=568.439 E(ANGL)=218.265 | | E(DIHE)=2260.428 E(IMPR)=59.518 E(VDW )=1646.729 E(ELEC)=-22570.050 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=39.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.699 grad(E)=0.308 E(BOND)=568.243 E(ANGL)=218.276 | | E(DIHE)=2260.439 E(IMPR)=59.519 E(VDW )=1646.605 E(ELEC)=-22570.039 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=39.530 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17774.741 grad(E)=0.431 E(BOND)=568.165 E(ANGL)=218.303 | | E(DIHE)=2260.447 E(IMPR)=59.575 E(VDW )=1646.536 E(ELEC)=-22570.033 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=39.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.910 grad(E)=0.617 E(BOND)=568.054 E(ANGL)=218.441 | | E(DIHE)=2260.543 E(IMPR)=59.655 E(VDW )=1646.353 E(ELEC)=-22570.227 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=39.558 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17774.960 grad(E)=0.396 E(BOND)=568.074 E(ANGL)=218.386 | | E(DIHE)=2260.511 E(IMPR)=59.555 E(VDW )=1646.411 E(ELEC)=-22570.165 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=39.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.231 grad(E)=0.274 E(BOND)=568.019 E(ANGL)=218.412 | | E(DIHE)=2260.571 E(IMPR)=59.501 E(VDW )=1646.293 E(ELEC)=-22570.287 | | E(HARM)=0.000 E(CDIH)=2.701 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.320 grad(E)=0.365 E(BOND)=568.028 E(ANGL)=218.476 | | E(DIHE)=2260.632 E(IMPR)=59.513 E(VDW )=1646.181 E(ELEC)=-22570.407 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=39.569 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.203 E(NOE)= 2.059 ========== spectrum 1 restraint 24 ========== set-i-atoms 53 VAL HN set-j-atoms 53 VAL HB R= 3.425 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.255 E(NOE)= 3.247 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.305 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.285 E(NOE)= 4.053 ========== spectrum 1 restraint 598 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.442 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.202 E(NOE)= 2.048 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.802 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.152 E(NOE)= 1.154 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.203 E(NOE)= 2.059 ========== spectrum 1 restraint 24 ========== set-i-atoms 53 VAL HN set-j-atoms 53 VAL HB R= 3.425 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.255 E(NOE)= 3.247 ========== spectrum 1 restraint 50 ========== set-i-atoms 74 TYR HN set-j-atoms 74 TYR HB1 R= 3.642 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.818 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.054 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 94 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB2 R= 3.516 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.186 E(NOE)= 1.735 ========== spectrum 1 restraint 107 ========== set-i-atoms 14 LEU HA set-j-atoms 90 VAL HB R= 4.111 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.191 E(NOE)= 1.817 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.088 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.198 E(NOE)= 1.952 ========== spectrum 1 restraint 231 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.406 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 384 ========== set-i-atoms 20 ILE HG21 20 ILE HG22 20 ILE HG23 set-j-atoms 41 GLU HB1 R= 4.730 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 420 ========== set-i-atoms 41 GLU HB1 set-j-atoms 42 TRP HN R= 4.127 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.573 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.123 E(NOE)= 0.755 ========== spectrum 1 restraint 485 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.341 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.937 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.689 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 586 ========== set-i-atoms 8 LEU HN set-j-atoms 8 LEU HB2 R= 3.708 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.305 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.285 E(NOE)= 4.053 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.847 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 598 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.442 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.202 E(NOE)= 2.048 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.366 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.196 E(NOE)= 1.919 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.618 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.178 E(NOE)= 1.585 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 22 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 22 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.263822E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.602 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.601505 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 78 C | 79 N ) 1.261 1.329 -0.068 1.173 250.000 ( 81 N | 81 CA ) 1.385 1.458 -0.073 1.325 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189385E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 C ) 105.570 111.140 -5.570 2.362 250.000 ( 34 HN | 34 N | 34 CA ) 113.467 119.237 -5.769 0.507 50.000 ( 34 CB | 34 CG | 34 HG ) 101.055 109.249 -8.194 1.023 50.000 ( 34 HG | 34 CG | 34 CD1 ) 114.078 108.128 5.950 0.539 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.616 120.002 -5.385 0.442 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.141 120.002 -5.860 0.523 50.000 ( 51 N | 51 CA | 51 C ) 105.915 111.140 -5.225 2.079 250.000 ( 53 HN | 53 N | 53 CA ) 110.650 119.237 -8.587 1.123 50.000 ( 63 HN | 63 N | 63 CA ) 112.236 119.237 -7.000 0.746 50.000 ( 62 C | 63 N | 63 HN ) 124.421 119.249 5.172 0.407 50.000 ( 69 CE | 69 NZ | 69 HZ2 ) 114.562 109.469 5.093 0.395 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.597 120.002 -5.405 0.445 50.000 ( 78 C | 79 N | 79 HN ) 113.400 119.249 -5.849 0.521 50.000 ( 81 HN | 81 N | 81 CA ) 110.711 119.237 -8.526 1.107 50.000 ( 81 CA | 81 CB | 81 HB2 ) 104.280 109.283 -5.004 0.381 50.000 ( 80 C | 81 N | 81 HN ) 126.361 119.249 7.113 0.770 50.000 ( 89 CD2 | 89 NE2 | 89 HE2 ) 119.129 125.505 -6.377 0.619 50.000 ( 90 HA | 90 CA | 90 C ) 103.846 108.991 -5.145 0.403 50.000 ( 90 HB | 90 CB | 90 CG1 ) 101.834 108.128 -6.294 0.603 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.117 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11679 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.258 180.000 -5.742 1.004 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.236 180.000 5.764 1.012 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.612 180.000 6.388 1.243 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.933 180.000 5.067 0.782 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.341 180.000 5.659 0.975 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.742 180.000 5.258 0.842 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.574 180.000 -6.426 1.258 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -169.852 180.000 -10.148 3.137 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.794 180.000 5.206 0.826 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -171.407 180.000 -8.593 2.249 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -171.073 180.000 -8.927 2.427 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.051 180.000 5.949 1.078 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.761 180.000 -5.239 0.836 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.579 180.000 -5.421 0.895 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.005 180.000 5.995 1.095 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.715 180.000 -6.285 1.203 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.520 180.000 -5.480 0.915 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.396 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.39553 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 4808 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4808 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 156004 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3909.427 grad(E)=2.637 E(BOND)=54.020 E(ANGL)=177.165 | | E(DIHE)=452.126 E(IMPR)=59.513 E(VDW )=-340.673 E(ELEC)=-4353.836 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=39.569 | | 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 | ------------------------------------------------------------------------------- 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 4808 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_20.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= 4808 current= 0 HEAP: maximum use= 2449593 current use= 822672 X-PLOR: total CPU time= 878.3900 s X-PLOR: entry time at 22:55:48 3-Feb-04 X-PLOR: exit time at 23:10:28 3-Feb-04