XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 23:01:22 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 848.255 COOR>REMARK E-NOE_restraints: 23.3501 COOR>REMARK E-CDIH_restraints: 0.533202 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.026652E-02 COOR>REMARK RMS-CDIH_restraints: 0.267839 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:53:33 created by user: COOR>ATOM 1 HA GLU 1 3.036 -0.449 -1.048 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.357 -0.826 -2.316 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.373000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.691000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.235000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.020000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.107000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.055000 X-PLOR>evaluate ($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= 1601(MAXA= 36000) NBOND= 1608(MAXB= 36000) NTHETA= 2930(MAXT= 36000) NGRP= 108(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= 2249(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3146(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1607(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 110(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= 2255(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1607(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 110(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= 2255(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1607(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 110(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= 2255(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1796(MAXA= 36000) NBOND= 1738(MAXB= 36000) NTHETA= 2995(MAXT= 36000) NGRP= 173(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= 2444(MAXA= 36000) NBOND= 2170(MAXB= 36000) NTHETA= 3211(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1946(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 223(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= 2594(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1946(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 223(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= 2594(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1946(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 223(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= 2594(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1997(MAXA= 36000) NBOND= 1872(MAXB= 36000) NTHETA= 3062(MAXT= 36000) NGRP= 240(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= 2645(MAXA= 36000) NBOND= 2304(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2027(MAXA= 36000) NBOND= 1892(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 250(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= 2675(MAXA= 36000) NBOND= 2324(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2027(MAXA= 36000) NBOND= 1892(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 250(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= 2675(MAXA= 36000) NBOND= 2324(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2030(MAXA= 36000) NBOND= 1894(MAXB= 36000) NTHETA= 3073(MAXT= 36000) NGRP= 251(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= 2678(MAXA= 36000) NBOND= 2326(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2246(MAXA= 36000) NBOND= 2038(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 323(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= 2894(MAXA= 36000) NBOND= 2470(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2384(MAXA= 36000) NBOND= 2130(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 369(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= 3032(MAXA= 36000) NBOND= 2562(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2384(MAXA= 36000) NBOND= 2130(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 369(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= 3032(MAXA= 36000) NBOND= 2562(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2432(MAXA= 36000) NBOND= 2162(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 385(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= 3080(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3257(MAXA= 36000) NBOND= 2712(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(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= 3473(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2993(MAXA= 36000) NBOND= 2536(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 572(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= 3641(MAXA= 36000) NBOND= 2968(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3056(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3704(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3056(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3704(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3221(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 648(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3401(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 708(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= 4049(MAXA= 36000) NBOND= 3240(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3503(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 742(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= 4151(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3503(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 742(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= 4151(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3731(MAXA= 36000) NBOND= 3028(MAXB= 36000) NTHETA= 3640(MAXT= 36000) NGRP= 818(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= 4379(MAXA= 36000) NBOND= 3460(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3770(MAXA= 36000) NBOND= 3054(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 831(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= 4418(MAXA= 36000) NBOND= 3486(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3977(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 900(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= 4625(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3977(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 900(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= 4625(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4040(MAXA= 36000) NBOND= 3234(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4688(MAXA= 36000) NBOND= 3666(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4223(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 982(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= 4871(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4331(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 1018(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= 4979(MAXA= 36000) NBOND= 3860(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4331(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 1018(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= 4979(MAXA= 36000) NBOND= 3860(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5009(MAXA= 36000) NBOND= 3880(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4400(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 1041(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= 5048(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4400(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 1041(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= 5048(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4400(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 1041(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= 5048(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4532(MAXA= 36000) NBOND= 3562(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 1085(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= 5180(MAXA= 36000) NBOND= 3994(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4730(MAXA= 36000) NBOND= 3694(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1151(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= 5378(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4751(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1158(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= 5399(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4196(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4751(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1158(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= 5399(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4196(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4796(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1173(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= 5444(MAXA= 36000) NBOND= 4170(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4928 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3342 atoms have been selected out of 4928 SELRPN: 3342 atoms have been selected out of 4928 SELRPN: 3342 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4928 SELRPN: 1586 atoms have been selected out of 4928 SELRPN: 1586 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10026 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 465044 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9021.402 grad(E)=14.151 E(BOND)=137.241 E(ANGL)=176.744 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=963.249 E(ELEC)=-11047.858 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9109.608 grad(E)=12.887 E(BOND)=142.031 E(ANGL)=183.755 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=954.740 E(ELEC)=-11139.356 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9234.251 grad(E)=12.466 E(BOND)=225.033 E(ANGL)=301.755 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=928.319 E(ELEC)=-11438.580 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9396.328 grad(E)=11.442 E(BOND)=344.543 E(ANGL)=228.657 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=907.123 E(ELEC)=-11625.872 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9466.589 grad(E)=11.802 E(BOND)=568.808 E(ANGL)=184.749 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=883.927 E(ELEC)=-11853.295 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9707.480 grad(E)=11.425 E(BOND)=610.124 E(ANGL)=187.844 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=884.042 E(ELEC)=-12138.712 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9861.248 grad(E)=13.258 E(BOND)=926.477 E(ANGL)=213.396 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=899.975 E(ELEC)=-12650.319 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10211.779 grad(E)=16.052 E(BOND)=794.096 E(ANGL)=288.034 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=948.736 E(ELEC)=-12991.868 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10217.508 grad(E)=15.059 E(BOND)=792.629 E(ANGL)=255.009 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=940.129 E(ELEC)=-12954.496 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10612.218 grad(E)=13.424 E(BOND)=744.733 E(ANGL)=245.104 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=973.760 E(ELEC)=-13325.037 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.219 grad(E)=13.417 E(BOND)=744.604 E(ANGL)=244.773 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=973.669 E(ELEC)=-13324.487 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10782.473 grad(E)=12.197 E(BOND)=478.407 E(ANGL)=225.538 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=962.575 E(ELEC)=-13198.215 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10790.118 grad(E)=11.500 E(BOND)=510.139 E(ANGL)=206.584 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=964.085 E(ELEC)=-13220.148 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10867.213 grad(E)=10.946 E(BOND)=419.554 E(ANGL)=188.134 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=961.967 E(ELEC)=-13186.089 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10880.490 grad(E)=11.273 E(BOND)=379.826 E(ANGL)=194.314 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=961.014 E(ELEC)=-13164.866 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10939.559 grad(E)=11.536 E(BOND)=315.875 E(ANGL)=265.152 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=948.365 E(ELEC)=-13218.173 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10940.743 grad(E)=11.304 E(BOND)=322.175 E(ANGL)=249.730 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=949.763 E(ELEC)=-13211.632 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11036.435 grad(E)=11.148 E(BOND)=282.563 E(ANGL)=242.788 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=942.794 E(ELEC)=-13253.802 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465311 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-11105.186 grad(E)=12.007 E(BOND)=297.927 E(ANGL)=239.251 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=937.503 E(ELEC)=-13329.089 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11285.906 grad(E)=12.380 E(BOND)=418.217 E(ANGL)=216.308 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=907.698 E(ELEC)=-13577.350 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11287.920 grad(E)=12.692 E(BOND)=439.970 E(ANGL)=223.705 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=905.608 E(ELEC)=-13606.425 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11397.104 grad(E)=11.790 E(BOND)=730.467 E(ANGL)=210.340 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=867.258 E(ELEC)=-13954.391 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11419.453 grad(E)=11.010 E(BOND)=618.149 E(ANGL)=190.365 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=876.326 E(ELEC)=-13853.515 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11463.852 grad(E)=10.815 E(BOND)=557.248 E(ANGL)=189.453 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=873.392 E(ELEC)=-13833.167 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11497.810 grad(E)=11.212 E(BOND)=480.894 E(ANGL)=198.182 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=868.682 E(ELEC)=-13794.790 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11538.252 grad(E)=12.132 E(BOND)=411.630 E(ANGL)=247.563 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=875.877 E(ELEC)=-13822.544 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11551.510 grad(E)=11.216 E(BOND)=427.571 E(ANGL)=212.517 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=872.702 E(ELEC)=-13813.522 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11617.169 grad(E)=11.137 E(BOND)=403.993 E(ANGL)=220.229 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=888.533 E(ELEC)=-13879.146 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11629.953 grad(E)=11.500 E(BOND)=409.110 E(ANGL)=234.103 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=903.392 E(ELEC)=-13925.781 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11670.342 grad(E)=11.837 E(BOND)=384.860 E(ANGL)=214.360 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=917.888 E(ELEC)=-13936.672 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11682.213 grad(E)=10.997 E(BOND)=388.782 E(ANGL)=200.092 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=912.766 E(ELEC)=-13933.076 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11729.532 grad(E)=10.802 E(BOND)=397.936 E(ANGL)=195.612 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=916.825 E(ELEC)=-13989.127 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11797.221 grad(E)=11.525 E(BOND)=499.970 E(ANGL)=215.793 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=938.917 E(ELEC)=-14201.123 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465938 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11847.252 grad(E)=12.601 E(BOND)=669.270 E(ANGL)=249.259 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=991.355 E(ELEC)=-14506.358 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11873.182 grad(E)=11.399 E(BOND)=586.060 E(ANGL)=214.139 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=967.713 E(ELEC)=-14390.316 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11974.318 grad(E)=10.977 E(BOND)=490.300 E(ANGL)=192.804 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=997.040 E(ELEC)=-14403.684 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11986.522 grad(E)=11.404 E(BOND)=464.695 E(ANGL)=196.554 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=1013.572 E(ELEC)=-14410.565 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12036.866 grad(E)=11.951 E(BOND)=404.712 E(ANGL)=249.155 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=1034.177 E(ELEC)=-14474.132 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12056.356 grad(E)=11.136 E(BOND)=408.167 E(ANGL)=212.079 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=1026.257 E(ELEC)=-14452.082 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12098.275 grad(E)=11.066 E(BOND)=343.957 E(ANGL)=213.949 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=998.173 E(ELEC)=-14403.577 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4928 X-PLOR> vector do (refx=x) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4928 SELRPN: 0 atoms have been selected out of 4928 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14784 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 466044 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 =-12098.275 grad(E)=11.066 E(BOND)=343.957 E(ANGL)=213.949 | | E(DIHE)=713.346 E(IMPR)=11.993 E(VDW )=998.173 E(ELEC)=-14403.577 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12109.193 grad(E)=10.771 E(BOND)=337.165 E(ANGL)=212.519 | | E(DIHE)=713.300 E(IMPR)=12.019 E(VDW )=996.942 E(ELEC)=-14404.948 | | E(HARM)=0.001 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=23.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12194.178 grad(E)=8.252 E(BOND)=287.624 E(ANGL)=201.077 | | E(DIHE)=712.884 E(IMPR)=12.278 E(VDW )=986.022 E(ELEC)=-14417.286 | | E(HARM)=0.053 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=22.755 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12306.002 grad(E)=5.618 E(BOND)=265.516 E(ANGL)=182.018 | | E(DIHE)=711.591 E(IMPR)=13.349 E(VDW )=954.366 E(ELEC)=-14455.004 | | E(HARM)=0.744 E(CDIH)=0.254 E(NCS )=0.000 E(NOE )=21.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12394.351 grad(E)=4.230 E(BOND)=265.035 E(ANGL)=167.251 | | E(DIHE)=710.598 E(IMPR)=13.991 E(VDW )=924.271 E(ELEC)=-14496.055 | | E(HARM)=1.191 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=19.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-12458.321 grad(E)=6.235 E(BOND)=340.379 E(ANGL)=154.964 | | E(DIHE)=708.808 E(IMPR)=15.553 E(VDW )=874.576 E(ELEC)=-14571.779 | | E(HARM)=3.001 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=15.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12569.749 grad(E)=5.813 E(BOND)=413.025 E(ANGL)=129.750 | | E(DIHE)=705.598 E(IMPR)=61.564 E(VDW )=799.440 E(ELEC)=-14702.433 | | E(HARM)=8.976 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12569.913 grad(E)=5.403 E(BOND)=400.500 E(ANGL)=129.136 | | E(DIHE)=705.831 E(IMPR)=60.340 E(VDW )=804.334 E(ELEC)=-14692.594 | | E(HARM)=8.358 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=10.573 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12686.609 grad(E)=4.706 E(BOND)=405.201 E(ANGL)=137.766 | | E(DIHE)=702.682 E(IMPR)=58.553 E(VDW )=756.385 E(ELEC)=-14776.322 | | E(HARM)=15.838 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=8.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12687.220 grad(E)=5.050 E(BOND)=411.919 E(ANGL)=139.619 | | E(DIHE)=702.449 E(IMPR)=58.570 E(VDW )=753.140 E(ELEC)=-14782.812 | | E(HARM)=16.567 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12797.066 grad(E)=4.497 E(BOND)=359.042 E(ANGL)=156.212 | | E(DIHE)=699.472 E(IMPR)=57.216 E(VDW )=718.371 E(ELEC)=-14825.978 | | E(HARM)=27.126 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12798.501 grad(E)=5.027 E(BOND)=361.234 E(ANGL)=160.586 | | E(DIHE)=699.116 E(IMPR)=57.370 E(VDW )=714.520 E(ELEC)=-14831.463 | | E(HARM)=28.769 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=7.247 | | 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= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12884.598 grad(E)=4.926 E(BOND)=297.065 E(ANGL)=184.287 | | E(DIHE)=696.873 E(IMPR)=56.924 E(VDW )=685.153 E(ELEC)=-14859.600 | | E(HARM)=45.477 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12888.264 grad(E)=4.069 E(BOND)=294.191 E(ANGL)=177.646 | | E(DIHE)=697.225 E(IMPR)=56.538 E(VDW )=689.491 E(ELEC)=-14854.963 | | E(HARM)=42.282 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=7.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12944.692 grad(E)=3.892 E(BOND)=274.795 E(ANGL)=180.144 | | E(DIHE)=696.235 E(IMPR)=58.366 E(VDW )=675.309 E(ELEC)=-14889.727 | | E(HARM)=51.821 E(CDIH)=1.091 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12944.696 grad(E)=3.863 E(BOND)=274.593 E(ANGL)=180.047 | | E(DIHE)=696.243 E(IMPR)=58.345 E(VDW )=675.416 E(ELEC)=-14889.443 | | E(HARM)=51.736 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13004.749 grad(E)=3.149 E(BOND)=267.056 E(ANGL)=172.264 | | E(DIHE)=695.510 E(IMPR)=59.552 E(VDW )=666.896 E(ELEC)=-14934.699 | | E(HARM)=60.338 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=7.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13007.862 grad(E)=3.790 E(BOND)=275.258 E(ANGL)=172.642 | | E(DIHE)=695.309 E(IMPR)=60.068 E(VDW )=664.788 E(ELEC)=-14947.551 | | E(HARM)=63.101 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=7.473 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13071.867 grad(E)=3.805 E(BOND)=290.077 E(ANGL)=166.629 | | E(DIHE)=694.677 E(IMPR)=59.899 E(VDW )=660.550 E(ELEC)=-15028.351 | | E(HARM)=75.514 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13071.896 grad(E)=3.886 E(BOND)=291.343 E(ANGL)=166.815 | | E(DIHE)=694.665 E(IMPR)=59.908 E(VDW )=660.493 E(ELEC)=-15030.100 | | E(HARM)=75.816 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=8.100 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13123.393 grad(E)=3.940 E(BOND)=321.402 E(ANGL)=174.777 | | E(DIHE)=693.438 E(IMPR)=60.831 E(VDW )=661.353 E(ELEC)=-15136.585 | | E(HARM)=91.250 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=8.985 | | E(COUP)=0.000 E(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 =-13125.508 grad(E)=3.218 E(BOND)=308.802 E(ANGL)=171.086 | | E(DIHE)=693.636 E(IMPR)=60.614 E(VDW )=660.950 E(ELEC)=-15118.924 | | E(HARM)=88.439 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=8.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13170.096 grad(E)=2.773 E(BOND)=324.317 E(ANGL)=164.540 | | E(DIHE)=692.694 E(IMPR)=60.300 E(VDW )=662.563 E(ELEC)=-15183.011 | | E(HARM)=98.297 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=8.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13171.935 grad(E)=3.367 E(BOND)=335.313 E(ANGL)=164.415 | | E(DIHE)=692.471 E(IMPR)=60.291 E(VDW )=663.157 E(ELEC)=-15198.944 | | E(HARM)=100.965 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=9.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13225.657 grad(E)=3.235 E(BOND)=351.396 E(ANGL)=154.381 | | E(DIHE)=691.586 E(IMPR)=61.837 E(VDW )=664.675 E(ELEC)=-15276.042 | | E(HARM)=115.641 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=9.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13226.921 grad(E)=3.766 E(BOND)=360.330 E(ANGL)=154.282 | | E(DIHE)=691.445 E(IMPR)=62.180 E(VDW )=665.133 E(ELEC)=-15289.875 | | E(HARM)=118.530 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=9.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13287.164 grad(E)=3.238 E(BOND)=357.759 E(ANGL)=158.650 | | E(DIHE)=689.896 E(IMPR)=62.861 E(VDW )=663.512 E(ELEC)=-15371.054 | | E(HARM)=139.708 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=9.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13287.678 grad(E)=3.539 E(BOND)=361.157 E(ANGL)=160.561 | | E(DIHE)=689.751 E(IMPR)=62.988 E(VDW )=663.492 E(ELEC)=-15379.308 | | E(HARM)=142.066 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=9.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13336.398 grad(E)=3.384 E(BOND)=329.379 E(ANGL)=174.708 | | E(DIHE)=688.030 E(IMPR)=63.779 E(VDW )=663.662 E(ELEC)=-15432.038 | | E(HARM)=165.085 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=9.367 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13336.736 grad(E)=3.115 E(BOND)=328.798 E(ANGL)=172.860 | | E(DIHE)=688.157 E(IMPR)=63.683 E(VDW )=663.562 E(ELEC)=-15427.988 | | E(HARM)=163.191 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=9.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13375.247 grad(E)=2.920 E(BOND)=300.327 E(ANGL)=178.113 | | E(DIHE)=687.468 E(IMPR)=64.955 E(VDW )=666.878 E(ELEC)=-15463.707 | | E(HARM)=180.591 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=9.043 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13375.254 grad(E)=2.959 E(BOND)=300.348 E(ANGL)=178.256 | | E(DIHE)=687.459 E(IMPR)=64.976 E(VDW )=666.931 E(ELEC)=-15464.184 | | E(HARM)=180.836 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=9.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13414.307 grad(E)=2.807 E(BOND)=289.470 E(ANGL)=184.683 | | E(DIHE)=686.363 E(IMPR)=64.959 E(VDW )=666.832 E(ELEC)=-15514.201 | | E(HARM)=198.206 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13414.884 grad(E)=3.172 E(BOND)=291.532 E(ANGL)=186.448 | | E(DIHE)=686.218 E(IMPR)=64.989 E(VDW )=666.927 E(ELEC)=-15521.079 | | E(HARM)=200.734 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=8.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13459.205 grad(E)=2.774 E(BOND)=298.185 E(ANGL)=190.219 | | E(DIHE)=684.145 E(IMPR)=66.031 E(VDW )=665.243 E(ELEC)=-15594.270 | | E(HARM)=222.145 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=8.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13459.845 grad(E)=3.121 E(BOND)=302.804 E(ANGL)=191.937 | | E(DIHE)=683.873 E(IMPR)=66.206 E(VDW )=665.164 E(ELEC)=-15604.213 | | E(HARM)=225.242 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13500.498 grad(E)=3.088 E(BOND)=327.909 E(ANGL)=200.266 | | E(DIHE)=682.065 E(IMPR)=65.178 E(VDW )=666.972 E(ELEC)=-15703.120 | | E(HARM)=250.373 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=8.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13500.683 grad(E)=2.887 E(BOND)=324.338 E(ANGL)=199.179 | | E(DIHE)=682.175 E(IMPR)=65.223 E(VDW )=666.790 E(ELEC)=-15696.843 | | E(HARM)=248.688 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=8.536 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13532.677 grad(E)=2.989 E(BOND)=347.426 E(ANGL)=205.841 | | E(DIHE)=680.845 E(IMPR)=65.171 E(VDW )=669.882 E(ELEC)=-15781.179 | | E(HARM)=269.480 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=9.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13532.895 grad(E)=2.757 E(BOND)=343.622 E(ANGL)=204.882 | | E(DIHE)=680.942 E(IMPR)=65.158 E(VDW )=669.597 E(ELEC)=-15774.746 | | E(HARM)=267.822 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=8.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14784 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13800.717 grad(E)=2.801 E(BOND)=343.622 E(ANGL)=204.882 | | E(DIHE)=680.942 E(IMPR)=65.158 E(VDW )=669.597 E(ELEC)=-15774.746 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=8.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13809.281 grad(E)=2.077 E(BOND)=335.777 E(ANGL)=202.727 | | E(DIHE)=680.867 E(IMPR)=65.260 E(VDW )=669.504 E(ELEC)=-15773.210 | | E(HARM)=0.006 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=8.938 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13818.134 grad(E)=1.990 E(BOND)=327.131 E(ANGL)=198.828 | | E(DIHE)=680.678 E(IMPR)=65.529 E(VDW )=669.303 E(ELEC)=-15769.399 | | E(HARM)=0.074 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=8.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13832.240 grad(E)=1.490 E(BOND)=315.497 E(ANGL)=193.627 | | E(DIHE)=680.634 E(IMPR)=65.935 E(VDW )=669.847 E(ELEC)=-15767.414 | | E(HARM)=0.167 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=8.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13840.339 grad(E)=2.219 E(BOND)=307.519 E(ANGL)=188.678 | | E(DIHE)=680.577 E(IMPR)=66.641 E(VDW )=670.791 E(ELEC)=-15764.400 | | E(HARM)=0.473 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=8.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13863.665 grad(E)=2.215 E(BOND)=294.670 E(ANGL)=185.774 | | E(DIHE)=680.406 E(IMPR)=67.794 E(VDW )=673.107 E(ELEC)=-15776.983 | | E(HARM)=1.477 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=8.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13863.715 grad(E)=2.319 E(BOND)=294.754 E(ANGL)=185.932 | | E(DIHE)=680.399 E(IMPR)=67.860 E(VDW )=673.232 E(ELEC)=-15777.593 | | E(HARM)=1.545 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=8.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13887.387 grad(E)=2.209 E(BOND)=297.298 E(ANGL)=187.773 | | E(DIHE)=679.591 E(IMPR)=69.335 E(VDW )=673.491 E(ELEC)=-15809.361 | | E(HARM)=3.485 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=9.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13887.395 grad(E)=2.250 E(BOND)=297.639 E(ANGL)=187.921 | | E(DIHE)=679.576 E(IMPR)=69.368 E(VDW )=673.503 E(ELEC)=-15809.960 | | E(HARM)=3.532 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=9.430 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13911.457 grad(E)=2.319 E(BOND)=316.404 E(ANGL)=191.684 | | E(DIHE)=678.810 E(IMPR)=70.957 E(VDW )=674.413 E(ELEC)=-15861.681 | | E(HARM)=6.401 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=9.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13911.607 grad(E)=2.511 E(BOND)=319.484 E(ANGL)=192.314 | | E(DIHE)=678.746 E(IMPR)=71.114 E(VDW )=674.523 E(ELEC)=-15866.108 | | E(HARM)=6.700 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=9.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13942.074 grad(E)=2.173 E(BOND)=337.175 E(ANGL)=195.570 | | E(DIHE)=678.174 E(IMPR)=73.011 E(VDW )=679.297 E(ELEC)=-15928.054 | | E(HARM)=11.250 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=10.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13944.180 grad(E)=2.782 E(BOND)=349.197 E(ANGL)=198.192 | | E(DIHE)=677.986 E(IMPR)=73.756 E(VDW )=681.115 E(ELEC)=-15949.339 | | E(HARM)=13.163 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=10.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13979.707 grad(E)=2.544 E(BOND)=357.428 E(ANGL)=202.406 | | E(DIHE)=676.836 E(IMPR)=75.794 E(VDW )=689.836 E(ELEC)=-16016.319 | | E(HARM)=22.329 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=10.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13980.027 grad(E)=2.792 E(BOND)=360.751 E(ANGL)=203.492 | | E(DIHE)=676.719 E(IMPR)=76.032 E(VDW )=690.825 E(ELEC)=-16023.357 | | E(HARM)=23.459 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=10.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14019.083 grad(E)=2.757 E(BOND)=354.276 E(ANGL)=212.910 | | E(DIHE)=675.365 E(IMPR)=77.285 E(VDW )=699.820 E(ELEC)=-16087.660 | | E(HARM)=36.882 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=10.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-14019.377 grad(E)=3.009 E(BOND)=356.018 E(ANGL)=214.581 | | E(DIHE)=675.242 E(IMPR)=77.425 E(VDW )=700.757 E(ELEC)=-16093.818 | | E(HARM)=38.352 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=10.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14058.282 grad(E)=2.930 E(BOND)=340.708 E(ANGL)=225.889 | | E(DIHE)=673.873 E(IMPR)=78.443 E(VDW )=708.274 E(ELEC)=-16154.323 | | E(HARM)=57.148 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=10.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14058.287 grad(E)=2.898 E(BOND)=340.558 E(ANGL)=225.682 | | E(DIHE)=673.888 E(IMPR)=78.429 E(VDW )=708.178 E(ELEC)=-16153.634 | | E(HARM)=56.911 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=10.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14097.892 grad(E)=2.602 E(BOND)=321.589 E(ANGL)=229.742 | | E(DIHE)=672.308 E(IMPR)=78.304 E(VDW )=714.884 E(ELEC)=-16202.853 | | E(HARM)=76.840 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=10.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14098.301 grad(E)=2.875 E(BOND)=322.416 E(ANGL)=230.930 | | E(DIHE)=672.138 E(IMPR)=78.322 E(VDW )=715.747 E(ELEC)=-16208.488 | | E(HARM)=79.330 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=10.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14133.308 grad(E)=3.229 E(BOND)=321.109 E(ANGL)=234.459 | | E(DIHE)=670.396 E(IMPR)=79.147 E(VDW )=726.489 E(ELEC)=-16280.437 | | E(HARM)=104.352 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=10.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-14133.763 grad(E)=2.888 E(BOND)=318.319 E(ANGL)=233.331 | | E(DIHE)=670.567 E(IMPR)=79.012 E(VDW )=725.308 E(ELEC)=-16273.044 | | E(HARM)=101.601 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=10.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14173.052 grad(E)=2.540 E(BOND)=320.069 E(ANGL)=228.045 | | E(DIHE)=669.487 E(IMPR)=79.579 E(VDW )=736.606 E(ELEC)=-16344.173 | | E(HARM)=126.111 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=10.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-14173.526 grad(E)=2.825 E(BOND)=323.249 E(ANGL)=228.321 | | E(DIHE)=669.359 E(IMPR)=79.726 E(VDW )=738.106 E(ELEC)=-16353.006 | | E(HARM)=129.386 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=10.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14200.883 grad(E)=3.306 E(BOND)=345.972 E(ANGL)=225.971 | | E(DIHE)=667.876 E(IMPR)=81.274 E(VDW )=749.911 E(ELEC)=-16441.921 | | E(HARM)=157.601 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=10.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14203.070 grad(E)=2.544 E(BOND)=335.169 E(ANGL)=225.043 | | E(DIHE)=668.186 E(IMPR)=80.814 E(VDW )=747.231 E(ELEC)=-16422.794 | | E(HARM)=151.219 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=10.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14229.626 grad(E)=2.099 E(BOND)=352.618 E(ANGL)=222.180 | | E(DIHE)=667.538 E(IMPR)=80.939 E(VDW )=752.428 E(ELEC)=-16485.850 | | E(HARM)=168.126 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=10.639 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-14229.984 grad(E)=2.343 E(BOND)=357.248 E(ANGL)=222.356 | | E(DIHE)=667.456 E(IMPR)=80.983 E(VDW )=753.159 E(ELEC)=-16494.107 | | E(HARM)=170.441 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=10.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14253.956 grad(E)=2.281 E(BOND)=366.924 E(ANGL)=215.906 | | E(DIHE)=666.870 E(IMPR)=79.888 E(VDW )=757.921 E(ELEC)=-16540.148 | | E(HARM)=185.888 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=11.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14254.029 grad(E)=2.407 E(BOND)=368.485 E(ANGL)=215.770 | | E(DIHE)=666.837 E(IMPR)=79.835 E(VDW )=758.225 E(ELEC)=-16542.841 | | E(HARM)=186.830 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=11.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14280.342 grad(E)=2.236 E(BOND)=361.198 E(ANGL)=215.358 | | E(DIHE)=665.967 E(IMPR)=77.447 E(VDW )=764.214 E(ELEC)=-16580.313 | | E(HARM)=202.717 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=11.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14280.566 grad(E)=2.440 E(BOND)=362.123 E(ANGL)=215.851 | | E(DIHE)=665.882 E(IMPR)=77.242 E(VDW )=764.880 E(ELEC)=-16584.112 | | E(HARM)=204.408 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=12.083 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14301.780 grad(E)=2.441 E(BOND)=340.145 E(ANGL)=220.152 | | E(DIHE)=664.815 E(IMPR)=75.127 E(VDW )=773.977 E(ELEC)=-16612.098 | | E(HARM)=221.575 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=13.375 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-14302.665 grad(E)=2.008 E(BOND)=340.617 E(ANGL)=218.543 | | E(DIHE)=664.988 E(IMPR)=75.419 E(VDW )=772.355 E(ELEC)=-16607.415 | | E(HARM)=218.578 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=13.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14316.211 grad(E)=1.967 E(BOND)=327.450 E(ANGL)=219.408 | | E(DIHE)=664.337 E(IMPR)=74.366 E(VDW )=776.999 E(ELEC)=-16620.227 | | E(HARM)=226.953 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=13.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14316.299 grad(E)=1.822 E(BOND)=327.571 E(ANGL)=219.164 | | E(DIHE)=664.385 E(IMPR)=74.433 E(VDW )=776.636 E(ELEC)=-16619.273 | | E(HARM)=226.307 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=13.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14331.778 grad(E)=1.569 E(BOND)=326.007 E(ANGL)=220.112 | | E(DIHE)=663.656 E(IMPR)=74.221 E(VDW )=777.469 E(ELEC)=-16639.134 | | E(HARM)=231.278 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=13.485 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14334.503 grad(E)=2.254 E(BOND)=330.165 E(ANGL)=222.020 | | E(DIHE)=663.200 E(IMPR)=74.162 E(VDW )=778.168 E(ELEC)=-16651.792 | | E(HARM)=234.638 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=13.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14355.890 grad(E)=1.845 E(BOND)=338.311 E(ANGL)=226.033 | | E(DIHE)=661.821 E(IMPR)=74.743 E(VDW )=778.058 E(ELEC)=-16692.143 | | E(HARM)=242.421 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=13.363 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62471 12.91391 12.92063 velocity [A/ps] : 0.00629 -0.01300 -0.00546 ang. mom. [amu A/ps] : -45155.78322 57568.25268 -62114.67841 kin. ener. [Kcal/mol] : 0.07017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62471 12.91391 12.92063 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)=-13153.201 E(kin)=1445.110 temperature=98.378 | | Etotal =-14598.311 grad(E)=1.970 E(BOND)=338.311 E(ANGL)=226.033 | | E(DIHE)=661.821 E(IMPR)=74.743 E(VDW )=778.058 E(ELEC)=-16692.143 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=13.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11799.344 E(kin)=1276.321 temperature=86.888 | | Etotal =-13075.665 grad(E)=16.305 E(BOND)=795.632 E(ANGL)=554.597 | | E(DIHE)=660.915 E(IMPR)=89.747 E(VDW )=750.241 E(ELEC)=-16430.655 | | E(HARM)=483.364 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=17.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12311.489 E(kin)=1250.730 temperature=85.146 | | Etotal =-13562.219 grad(E)=13.251 E(BOND)=611.262 E(ANGL)=448.744 | | E(DIHE)=661.616 E(IMPR)=83.802 E(VDW )=801.080 E(ELEC)=-16552.255 | | E(HARM)=366.267 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=14.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=427.172 E(kin)=148.904 temperature=10.137 | | Etotal =351.170 grad(E)=2.418 E(BOND)=81.889 E(ANGL)=73.822 | | E(DIHE)=0.879 E(IMPR)=3.242 E(VDW )=31.457 E(ELEC)=106.101 | | E(HARM)=166.015 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=1.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11957.355 E(kin)=1474.723 temperature=100.394 | | Etotal =-13432.077 grad(E)=15.477 E(BOND)=621.236 E(ANGL)=550.467 | | E(DIHE)=661.644 E(IMPR)=94.343 E(VDW )=862.235 E(ELEC)=-16712.186 | | E(HARM)=471.498 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=15.871 | | 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)=-11846.615 E(kin)=1502.215 temperature=102.266 | | Etotal =-13348.830 grad(E)=14.501 E(BOND)=653.008 E(ANGL)=517.316 | | E(DIHE)=661.695 E(IMPR)=93.534 E(VDW )=814.215 E(ELEC)=-16612.408 | | E(HARM)=503.283 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=17.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.855 E(kin)=107.933 temperature=7.348 | | Etotal =121.575 grad(E)=1.658 E(BOND)=74.836 E(ANGL)=56.889 | | E(DIHE)=1.410 E(IMPR)=2.482 E(VDW )=34.306 E(ELEC)=103.520 | | E(HARM)=27.644 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12079.052 E(kin)=1376.473 temperature=93.706 | | Etotal =-13455.525 grad(E)=13.876 E(BOND)=632.135 E(ANGL)=483.030 | | E(DIHE)=661.655 E(IMPR)=88.668 E(VDW )=807.648 E(ELEC)=-16582.332 | | E(HARM)=434.775 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=15.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=383.178 E(kin)=180.893 temperature=12.315 | | Etotal =283.609 grad(E)=2.166 E(BOND)=81.171 E(ANGL)=74.287 | | E(DIHE)=1.176 E(IMPR)=5.658 E(VDW )=33.561 E(ELEC)=109.048 | | E(HARM)=137.317 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11921.027 E(kin)=1556.846 temperature=105.985 | | Etotal =-13477.873 grad(E)=13.176 E(BOND)=599.084 E(ANGL)=476.305 | | E(DIHE)=666.996 E(IMPR)=95.443 E(VDW )=773.260 E(ELEC)=-16563.724 | | E(HARM)=453.987 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=17.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11936.752 E(kin)=1465.528 temperature=99.768 | | Etotal =-13402.280 grad(E)=14.188 E(BOND)=637.787 E(ANGL)=516.611 | | E(DIHE)=665.577 E(IMPR)=94.941 E(VDW )=833.175 E(ELEC)=-16641.378 | | E(HARM)=470.377 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=17.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.147 E(kin)=88.434 temperature=6.020 | | Etotal =85.621 grad(E)=1.410 E(BOND)=64.316 E(ANGL)=40.872 | | E(DIHE)=2.997 E(IMPR)=1.549 E(VDW )=27.113 E(ELEC)=33.794 | | E(HARM)=5.585 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=0.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12031.619 E(kin)=1406.158 temperature=95.727 | | Etotal =-13437.777 grad(E)=13.980 E(BOND)=634.019 E(ANGL)=494.224 | | E(DIHE)=662.963 E(IMPR)=90.759 E(VDW )=816.157 E(ELEC)=-16602.014 | | E(HARM)=446.642 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=16.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=320.145 E(kin)=161.815 temperature=11.016 | | Etotal =238.110 grad(E)=1.952 E(BOND)=76.016 E(ANGL)=66.981 | | E(DIHE)=2.708 E(IMPR)=5.558 E(VDW )=33.775 E(ELEC)=95.306 | | E(HARM)=113.414 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.261 | | 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 468376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11983.158 E(kin)=1398.790 temperature=95.225 | | Etotal =-13381.948 grad(E)=14.869 E(BOND)=667.014 E(ANGL)=495.180 | | E(DIHE)=674.724 E(IMPR)=90.665 E(VDW )=813.653 E(ELEC)=-16594.522 | | E(HARM)=450.026 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=18.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11970.898 E(kin)=1477.616 temperature=100.591 | | Etotal =-13448.514 grad(E)=14.148 E(BOND)=624.862 E(ANGL)=499.708 | | E(DIHE)=669.741 E(IMPR)=96.411 E(VDW )=792.653 E(ELEC)=-16603.380 | | E(HARM)=450.039 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=18.898 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.432 E(kin)=65.004 temperature=4.425 | | Etotal =60.428 grad(E)=0.900 E(BOND)=54.032 E(ANGL)=27.259 | | E(DIHE)=1.803 E(IMPR)=2.280 E(VDW )=16.919 E(ELEC)=25.368 | | E(HARM)=3.360 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=1.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12016.439 E(kin)=1424.022 temperature=96.943 | | Etotal =-13440.461 grad(E)=14.022 E(BOND)=631.730 E(ANGL)=495.595 | | E(DIHE)=664.657 E(IMPR)=92.172 E(VDW )=810.281 E(ELEC)=-16602.355 | | E(HARM)=447.492 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=16.945 | | 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)=278.605 E(kin)=147.146 temperature=10.017 | | Etotal =208.463 grad(E)=1.751 E(BOND)=71.270 E(ANGL)=59.634 | | E(DIHE)=3.864 E(IMPR)=5.518 E(VDW )=32.105 E(ELEC)=83.508 | | E(HARM)=98.245 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62792 12.91545 12.91933 velocity [A/ps] : 0.00394 0.00129 -0.01342 ang. mom. [amu A/ps] : 65192.57004 130616.16969 -23156.81886 kin. ener. [Kcal/mol] : 0.05808 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62792 12.91545 12.91933 velocity [A/ps] : 0.02406 0.02491 0.01571 ang. mom. [amu A/ps] : 51983.12818 -33218.09978 79957.50657 kin. ener. [Kcal/mol] : 0.42574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62792 12.91545 12.91933 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)=-10877.325 E(kin)=2954.649 temperature=201.143 | | Etotal =-13831.974 grad(E)=14.588 E(BOND)=667.014 E(ANGL)=495.180 | | E(DIHE)=674.724 E(IMPR)=90.665 E(VDW )=813.653 E(ELEC)=-16594.522 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=18.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8981.905 E(kin)=2804.281 temperature=190.906 | | Etotal =-11786.186 grad(E)=23.137 E(BOND)=1276.556 E(ANGL)=842.239 | | E(DIHE)=674.302 E(IMPR)=100.566 E(VDW )=747.039 E(ELEC)=-16325.194 | | E(HARM)=871.398 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=24.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9724.731 E(kin)=2628.260 temperature=178.923 | | Etotal =-12352.992 grad(E)=21.214 E(BOND)=1055.117 E(ANGL)=760.893 | | E(DIHE)=671.294 E(IMPR)=99.219 E(VDW )=841.559 E(ELEC)=-16504.270 | | E(HARM)=698.909 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=20.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=619.251 E(kin)=182.186 temperature=12.403 | | Etotal =517.858 grad(E)=1.758 E(BOND)=104.614 E(ANGL)=83.181 | | E(DIHE)=2.670 E(IMPR)=4.916 E(VDW )=53.311 E(ELEC)=127.162 | | E(HARM)=304.978 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=2.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9023.727 E(kin)=2966.579 temperature=201.955 | | Etotal =-11990.306 grad(E)=23.342 E(BOND)=1135.507 E(ANGL)=914.950 | | E(DIHE)=662.727 E(IMPR)=100.852 E(VDW )=908.764 E(ELEC)=-16564.945 | | E(HARM)=826.575 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=20.530 | | 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)=-8998.123 E(kin)=2950.348 temperature=200.850 | | Etotal =-11948.471 grad(E)=22.682 E(BOND)=1151.715 E(ANGL)=855.095 | | E(DIHE)=665.056 E(IMPR)=100.997 E(VDW )=835.284 E(ELEC)=-16418.395 | | E(HARM)=835.983 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=21.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.641 E(kin)=98.229 temperature=6.687 | | Etotal =95.728 grad(E)=0.919 E(BOND)=76.073 E(ANGL)=51.541 | | E(DIHE)=3.223 E(IMPR)=3.523 E(VDW )=48.355 E(ELEC)=79.296 | | E(HARM)=24.671 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9361.427 E(kin)=2789.304 temperature=189.887 | | Etotal =-12150.731 grad(E)=21.948 E(BOND)=1103.416 E(ANGL)=807.994 | | E(DIHE)=668.175 E(IMPR)=100.108 E(VDW )=838.421 E(ELEC)=-16461.332 | | E(HARM)=767.446 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=20.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=569.194 E(kin)=217.613 temperature=14.814 | | Etotal =423.768 grad(E)=1.583 E(BOND)=103.433 E(ANGL)=83.704 | | E(DIHE)=4.300 E(IMPR)=4.368 E(VDW )=50.990 E(ELEC)=114.335 | | E(HARM)=226.953 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9048.214 E(kin)=2937.419 temperature=199.970 | | Etotal =-11985.633 grad(E)=22.350 E(BOND)=1116.639 E(ANGL)=838.042 | | E(DIHE)=664.939 E(IMPR)=100.909 E(VDW )=825.776 E(ELEC)=-16362.939 | | E(HARM)=804.216 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=22.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9066.982 E(kin)=2940.281 temperature=200.165 | | Etotal =-12007.263 grad(E)=22.501 E(BOND)=1136.896 E(ANGL)=856.073 | | E(DIHE)=663.018 E(IMPR)=100.112 E(VDW )=859.533 E(ELEC)=-16438.943 | | E(HARM)=786.495 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=24.385 | | 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)=18.163 E(kin)=80.362 temperature=5.471 | | Etotal =78.388 grad(E)=0.833 E(BOND)=61.779 E(ANGL)=43.376 | | E(DIHE)=1.501 E(IMPR)=2.856 E(VDW )=26.496 E(ELEC)=47.947 | | E(HARM)=15.892 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=2.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9263.279 E(kin)=2839.630 temperature=193.313 | | Etotal =-12102.909 grad(E)=22.132 E(BOND)=1114.576 E(ANGL)=824.020 | | E(DIHE)=666.456 E(IMPR)=100.109 E(VDW )=845.459 E(ELEC)=-16453.869 | | E(HARM)=773.796 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=22.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=485.144 E(kin)=196.948 temperature=13.408 | | Etotal =355.446 grad(E)=1.404 E(BOND)=93.025 E(ANGL)=76.235 | | E(DIHE)=4.357 E(IMPR)=3.929 E(VDW )=45.458 E(ELEC)=97.943 | | E(HARM)=185.750 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9139.532 E(kin)=2990.912 temperature=203.611 | | Etotal =-12130.444 grad(E)=21.735 E(BOND)=1095.918 E(ANGL)=766.640 | | E(DIHE)=664.528 E(IMPR)=89.872 E(VDW )=857.475 E(ELEC)=-16392.813 | | E(HARM)=762.540 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=20.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9080.797 E(kin)=2954.597 temperature=201.139 | | Etotal =-12035.394 grad(E)=22.488 E(BOND)=1129.995 E(ANGL)=823.943 | | E(DIHE)=667.039 E(IMPR)=94.291 E(VDW )=835.053 E(ELEC)=-16394.317 | | E(HARM)=780.909 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=22.522 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.292 E(kin)=56.805 temperature=3.867 | | Etotal =63.246 grad(E)=0.492 E(BOND)=56.665 E(ANGL)=32.284 | | E(DIHE)=2.061 E(IMPR)=2.878 E(VDW )=7.628 E(ELEC)=32.232 | | E(HARM)=19.837 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=4.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9217.658 E(kin)=2868.372 temperature=195.269 | | Etotal =-12086.030 grad(E)=22.221 E(BOND)=1118.431 E(ANGL)=824.001 | | E(DIHE)=666.602 E(IMPR)=98.655 E(VDW )=842.857 E(ELEC)=-16438.981 | | E(HARM)=775.574 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=22.167 | | 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 200 steps ----------------------- | E(kin)+E(total)=427.746 E(kin)=179.934 temperature=12.249 | | Etotal =310.823 grad(E)=1.250 E(BOND)=85.659 E(ANGL)=67.966 | | E(DIHE)=3.920 E(IMPR)=4.472 E(VDW )=39.808 E(ELEC)=90.107 | | E(HARM)=161.199 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62444 12.91456 12.92268 velocity [A/ps] : -0.05179 -0.01107 -0.00409 ang. mom. [amu A/ps] : -54077.21142-137240.20247-119393.62794 kin. ener. [Kcal/mol] : 0.83083 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62444 12.91456 12.92268 velocity [A/ps] : -0.04381 0.02228 -0.02096 ang. mom. [amu A/ps] : 61709.44946 19604.74285 133800.58956 kin. ener. [Kcal/mol] : 0.84068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62444 12.91456 12.92268 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)=-8327.205 E(kin)=4565.779 temperature=310.823 | | Etotal =-12892.984 grad(E)=21.342 E(BOND)=1095.918 E(ANGL)=766.640 | | E(DIHE)=664.528 E(IMPR)=89.872 E(VDW )=857.475 E(ELEC)=-16392.813 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=20.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5950.613 E(kin)=4204.070 temperature=286.199 | | Etotal =-10154.683 grad(E)=29.578 E(BOND)=1747.410 E(ANGL)=1272.811 | | E(DIHE)=672.168 E(IMPR)=105.095 E(VDW )=747.807 E(ELEC)=-15998.415 | | E(HARM)=1268.452 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=26.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6959.769 E(kin)=4014.299 temperature=273.280 | | Etotal =-10974.068 grad(E)=27.314 E(BOND)=1525.710 E(ANGL)=1121.368 | | E(DIHE)=670.226 E(IMPR)=97.399 E(VDW )=825.774 E(ELEC)=-16217.726 | | E(HARM)=970.482 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=26.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=794.042 E(kin)=209.744 temperature=14.279 | | Etotal =705.478 grad(E)=1.763 E(BOND)=128.550 E(ANGL)=111.601 | | E(DIHE)=2.288 E(IMPR)=5.209 E(VDW )=62.616 E(ELEC)=154.097 | | E(HARM)=424.940 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6086.335 E(kin)=4369.006 temperature=297.427 | | Etotal =-10455.341 grad(E)=29.526 E(BOND)=1670.425 E(ANGL)=1320.936 | | E(DIHE)=668.512 E(IMPR)=113.607 E(VDW )=902.517 E(ELEC)=-16259.314 | | E(HARM)=1099.691 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=21.899 | | 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)=-6017.878 E(kin)=4434.664 temperature=301.897 | | Etotal =-10452.543 grad(E)=28.852 E(BOND)=1662.538 E(ANGL)=1222.222 | | E(DIHE)=669.489 E(IMPR)=109.887 E(VDW )=838.730 E(ELEC)=-16112.172 | | E(HARM)=1122.188 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=27.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.035 E(kin)=103.487 temperature=7.045 | | Etotal =110.766 grad(E)=0.894 E(BOND)=80.979 E(ANGL)=68.988 | | E(DIHE)=1.649 E(IMPR)=5.725 E(VDW )=51.075 E(ELEC)=65.365 | | E(HARM)=42.823 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6488.824 E(kin)=4224.482 temperature=287.589 | | Etotal =-10713.305 grad(E)=28.083 E(BOND)=1594.124 E(ANGL)=1171.795 | | E(DIHE)=669.858 E(IMPR)=103.643 E(VDW )=832.252 E(ELEC)=-16164.949 | | E(HARM)=1046.335 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=27.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=733.940 E(kin)=267.447 temperature=18.207 | | Etotal =568.315 grad(E)=1.595 E(BOND)=127.365 E(ANGL)=105.594 | | E(DIHE)=2.028 E(IMPR)=8.303 E(VDW )=57.504 E(ELEC)=129.594 | | E(HARM)=311.380 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6070.050 E(kin)=4447.311 temperature=302.758 | | Etotal =-10517.362 grad(E)=28.281 E(BOND)=1652.953 E(ANGL)=1198.331 | | E(DIHE)=663.028 E(IMPR)=105.936 E(VDW )=794.982 E(ELEC)=-16086.547 | | E(HARM)=1126.719 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=23.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6094.390 E(kin)=4404.588 temperature=299.850 | | Etotal =-10498.979 grad(E)=28.660 E(BOND)=1649.129 E(ANGL)=1218.047 | | E(DIHE)=664.380 E(IMPR)=104.020 E(VDW )=875.839 E(ELEC)=-16146.194 | | E(HARM)=1100.078 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=28.259 | | 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)=14.296 E(kin)=88.424 temperature=6.020 | | Etotal =87.103 grad(E)=0.773 E(BOND)=66.952 E(ANGL)=48.642 | | E(DIHE)=2.063 E(IMPR)=3.136 E(VDW )=48.815 E(ELEC)=54.533 | | E(HARM)=10.982 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=3.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6357.346 E(kin)=4284.517 temperature=291.676 | | Etotal =-10641.863 grad(E)=28.276 E(BOND)=1612.459 E(ANGL)=1187.213 | | E(DIHE)=668.032 E(IMPR)=103.769 E(VDW )=846.781 E(ELEC)=-16158.698 | | E(HARM)=1064.249 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=27.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=627.497 E(kin)=239.792 temperature=16.324 | | Etotal =477.554 grad(E)=1.403 E(BOND)=113.934 E(ANGL)=93.260 | | E(DIHE)=3.291 E(IMPR)=7.019 E(VDW )=58.489 E(ELEC)=110.751 | | E(HARM)=255.579 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6224.400 E(kin)=4468.685 temperature=304.213 | | Etotal =-10693.085 grad(E)=27.875 E(BOND)=1614.597 E(ANGL)=1148.906 | | E(DIHE)=663.391 E(IMPR)=103.161 E(VDW )=901.492 E(ELEC)=-16207.070 | | E(HARM)=1055.437 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=21.519 | | 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)=-6131.051 E(kin)=4433.724 temperature=301.833 | | Etotal =-10564.775 grad(E)=28.550 E(BOND)=1633.242 E(ANGL)=1208.677 | | E(DIHE)=660.658 E(IMPR)=108.039 E(VDW )=833.818 E(ELEC)=-16144.837 | | E(HARM)=1102.152 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=27.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.820 E(kin)=65.669 temperature=4.471 | | Etotal =84.119 grad(E)=0.528 E(BOND)=66.345 E(ANGL)=35.949 | | E(DIHE)=3.020 E(IMPR)=2.621 E(VDW )=32.587 E(ELEC)=62.217 | | E(HARM)=30.863 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6300.772 E(kin)=4321.819 temperature=294.215 | | Etotal =-10622.591 grad(E)=28.344 E(BOND)=1617.655 E(ANGL)=1192.579 | | E(DIHE)=666.188 E(IMPR)=104.836 E(VDW )=843.540 E(ELEC)=-16155.232 | | E(HARM)=1073.725 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=27.417 | | 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 200 steps ----------------------- | E(kin)+E(total)=552.731 E(kin)=219.949 temperature=14.973 | | Etotal =417.045 grad(E)=1.249 E(BOND)=104.485 E(ANGL)=83.262 | | E(DIHE)=4.538 E(IMPR)=6.488 E(VDW )=53.504 E(ELEC)=101.011 | | E(HARM)=222.481 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=4.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62630 12.90808 12.92827 velocity [A/ps] : -0.02429 -0.00034 0.02664 ang. mom. [amu A/ps] : 73853.55784 718.62732 25277.01682 kin. ener. [Kcal/mol] : 0.38276 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62630 12.90808 12.92827 velocity [A/ps] : 0.03612 0.01889 0.01381 ang. mom. [amu A/ps] : 5858.67782 40043.06681 -66653.21274 kin. ener. [Kcal/mol] : 0.54553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62630 12.90808 12.92827 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)=-5931.308 E(kin)=5817.215 temperature=396.017 | | Etotal =-11748.523 grad(E)=27.385 E(BOND)=1614.597 E(ANGL)=1148.906 | | E(DIHE)=663.391 E(IMPR)=103.161 E(VDW )=901.492 E(ELEC)=-16207.070 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=21.519 | | 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 469340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2988.897 E(kin)=5788.476 temperature=394.060 | | Etotal =-8777.373 grad(E)=33.734 E(BOND)=2230.512 E(ANGL)=1543.206 | | E(DIHE)=677.164 E(IMPR)=102.575 E(VDW )=745.956 E(ELEC)=-15783.446 | | E(HARM)=1673.855 E(CDIH)=8.034 E(NCS )=0.000 E(NOE )=24.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4259.219 E(kin)=5394.455 temperature=367.237 | | Etotal =-9653.674 grad(E)=31.885 E(BOND)=1976.213 E(ANGL)=1430.039 | | E(DIHE)=669.387 E(IMPR)=107.943 E(VDW )=867.808 E(ELEC)=-15983.403 | | E(HARM)=1241.843 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=28.500 | | 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)=985.170 E(kin)=226.735 temperature=15.435 | | Etotal =879.143 grad(E)=1.588 E(BOND)=147.058 E(ANGL)=111.020 | | E(DIHE)=3.628 E(IMPR)=5.955 E(VDW )=73.058 E(ELEC)=160.516 | | E(HARM)=566.581 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=3.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3051.868 E(kin)=5871.576 temperature=399.717 | | Etotal =-8923.444 grad(E)=34.590 E(BOND)=2250.774 E(ANGL)=1613.557 | | E(DIHE)=671.376 E(IMPR)=111.955 E(VDW )=956.220 E(ELEC)=-15953.314 | | E(HARM)=1394.647 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=22.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2993.926 E(kin)=5890.760 temperature=401.023 | | Etotal =-8884.686 grad(E)=33.752 E(BOND)=2173.663 E(ANGL)=1564.562 | | E(DIHE)=673.375 E(IMPR)=110.180 E(VDW )=838.999 E(ELEC)=-15768.821 | | E(HARM)=1483.395 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=31.032 | | 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)=31.898 E(kin)=78.025 temperature=5.312 | | Etotal =88.549 grad(E)=0.748 E(BOND)=63.495 E(ANGL)=54.268 | | E(DIHE)=4.409 E(IMPR)=4.888 E(VDW )=68.083 E(ELEC)=75.569 | | E(HARM)=59.237 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3626.572 E(kin)=5642.608 temperature=384.130 | | Etotal =-9269.180 grad(E)=32.818 E(BOND)=2074.938 E(ANGL)=1497.300 | | E(DIHE)=671.381 E(IMPR)=109.061 E(VDW )=853.403 E(ELEC)=-15876.112 | | E(HARM)=1362.619 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=29.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=941.292 E(kin)=300.546 temperature=20.460 | | Etotal =733.622 grad(E)=1.553 E(BOND)=150.252 E(ANGL)=110.270 | | E(DIHE)=4.503 E(IMPR)=5.561 E(VDW )=72.068 E(ELEC)=165.074 | | E(HARM)=420.533 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3091.476 E(kin)=5786.330 temperature=393.914 | | Etotal =-8877.806 grad(E)=34.010 E(BOND)=2112.355 E(ANGL)=1666.470 | | E(DIHE)=670.943 E(IMPR)=114.160 E(VDW )=806.462 E(ELEC)=-15729.327 | | E(HARM)=1435.215 E(CDIH)=12.182 E(NCS )=0.000 E(NOE )=33.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3124.272 E(kin)=5878.209 temperature=400.169 | | Etotal =-9002.481 grad(E)=33.548 E(BOND)=2136.407 E(ANGL)=1575.688 | | E(DIHE)=666.512 E(IMPR)=112.092 E(VDW )=861.782 E(ELEC)=-15833.075 | | E(HARM)=1436.081 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=34.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.176 E(kin)=69.523 temperature=4.733 | | Etotal =70.927 grad(E)=0.545 E(BOND)=52.684 E(ANGL)=52.802 | | E(DIHE)=3.809 E(IMPR)=2.274 E(VDW )=49.434 E(ELEC)=54.145 | | E(HARM)=28.651 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3459.139 E(kin)=5721.141 temperature=389.476 | | Etotal =-9180.280 grad(E)=33.062 E(BOND)=2095.428 E(ANGL)=1523.430 | | E(DIHE)=669.758 E(IMPR)=110.072 E(VDW )=856.196 E(ELEC)=-15861.766 | | E(HARM)=1387.106 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=31.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=804.375 E(kin)=272.332 temperature=18.539 | | Etotal =613.420 grad(E)=1.351 E(BOND)=129.673 E(ANGL)=101.986 | | E(DIHE)=4.861 E(IMPR)=4.938 E(VDW )=65.519 E(ELEC)=139.839 | | E(HARM)=345.502 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3190.505 E(kin)=6080.770 temperature=413.959 | | Etotal =-9271.275 grad(E)=32.106 E(BOND)=2039.607 E(ANGL)=1483.547 | | E(DIHE)=670.698 E(IMPR)=118.359 E(VDW )=855.303 E(ELEC)=-15832.955 | | E(HARM)=1352.513 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=27.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3118.268 E(kin)=5897.349 temperature=401.472 | | Etotal =-9015.616 grad(E)=33.492 E(BOND)=2140.050 E(ANGL)=1581.766 | | E(DIHE)=669.832 E(IMPR)=115.575 E(VDW )=876.605 E(ELEC)=-15856.722 | | E(HARM)=1417.436 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=30.146 | | 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)=26.126 E(kin)=75.614 temperature=5.148 | | Etotal =84.577 grad(E)=0.671 E(BOND)=63.262 E(ANGL)=47.011 | | E(DIHE)=2.564 E(IMPR)=5.070 E(VDW )=46.435 E(ELEC)=65.520 | | E(HARM)=23.485 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3373.921 E(kin)=5765.193 temperature=392.475 | | Etotal =-9139.114 grad(E)=33.169 E(BOND)=2106.583 E(ANGL)=1538.014 | | E(DIHE)=669.777 E(IMPR)=111.448 E(VDW )=861.298 E(ELEC)=-15860.505 | | E(HARM)=1394.689 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=31.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=712.195 E(kin)=250.748 temperature=17.070 | | Etotal =537.667 grad(E)=1.231 E(BOND)=118.259 E(ANGL)=94.823 | | E(DIHE)=4.400 E(IMPR)=5.513 E(VDW )=61.941 E(ELEC)=125.476 | | E(HARM)=299.732 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62822 12.90911 12.92641 velocity [A/ps] : -0.03409 -0.01467 -0.03425 ang. mom. [amu A/ps] : 56495.41278 -45366.78210-310584.01738 kin. ener. [Kcal/mol] : 0.75101 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62822 12.90911 12.92641 velocity [A/ps] : -0.00299 -0.03718 0.00618 ang. mom. [amu A/ps] : 246605.40172 305138.70029-199332.42792 kin. ener. [Kcal/mol] : 0.42087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62822 12.90911 12.92641 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)=-3266.752 E(kin)=7357.036 temperature=500.843 | | Etotal =-10623.788 grad(E)=31.591 E(BOND)=2039.607 E(ANGL)=1483.547 | | E(DIHE)=670.698 E(IMPR)=118.359 E(VDW )=855.303 E(ELEC)=-15832.955 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=27.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=13.080 E(kin)=7150.302 temperature=486.769 | | Etotal =-7137.222 grad(E)=38.621 E(BOND)=2662.473 E(ANGL)=1985.577 | | E(DIHE)=682.301 E(IMPR)=129.016 E(VDW )=674.618 E(ELEC)=-15319.788 | | E(HARM)=2001.463 E(CDIH)=10.913 E(NCS )=0.000 E(NOE )=36.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1442.743 E(kin)=6805.668 temperature=463.307 | | Etotal =-8248.411 grad(E)=36.461 E(BOND)=2469.818 E(ANGL)=1793.306 | | E(DIHE)=672.470 E(IMPR)=123.806 E(VDW )=861.130 E(ELEC)=-15684.515 | | E(HARM)=1470.722 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=33.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1103.603 E(kin)=254.800 temperature=17.346 | | Etotal =1010.933 grad(E)=1.686 E(BOND)=168.475 E(ANGL)=144.345 | | E(DIHE)=3.183 E(IMPR)=5.828 E(VDW )=134.156 E(ELEC)=211.331 | | E(HARM)=664.638 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=3.261 | | 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 469520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=33.450 E(kin)=7314.668 temperature=497.958 | | Etotal =-7281.218 grad(E)=39.158 E(BOND)=2752.377 E(ANGL)=1977.257 | | E(DIHE)=686.666 E(IMPR)=122.927 E(VDW )=825.607 E(ELEC)=-15439.381 | | E(HARM)=1745.896 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=31.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=40.335 E(kin)=7346.805 temperature=500.146 | | Etotal =-7306.470 grad(E)=38.452 E(BOND)=2688.220 E(ANGL)=1944.937 | | E(DIHE)=682.394 E(IMPR)=127.624 E(VDW )=723.686 E(ELEC)=-15301.261 | | E(HARM)=1783.579 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=32.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.987 E(kin)=84.518 temperature=5.754 | | Etotal =84.667 grad(E)=0.619 E(BOND)=74.581 E(ANGL)=60.754 | | E(DIHE)=5.093 E(IMPR)=2.206 E(VDW )=55.438 E(ELEC)=57.852 | | E(HARM)=66.791 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=4.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-701.204 E(kin)=7076.236 temperature=481.727 | | Etotal =-7777.440 grad(E)=37.457 E(BOND)=2579.019 E(ANGL)=1869.121 | | E(DIHE)=677.432 E(IMPR)=125.715 E(VDW )=792.408 E(ELEC)=-15492.888 | | E(HARM)=1627.151 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=33.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1076.583 E(kin)=330.516 temperature=22.500 | | Etotal =858.132 grad(E)=1.613 E(BOND)=169.994 E(ANGL)=134.206 | | E(DIHE)=6.531 E(IMPR)=4.802 E(VDW )=123.525 E(ELEC)=246.424 | | E(HARM)=497.566 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-50.098 E(kin)=7217.592 temperature=491.350 | | Etotal =-7267.690 grad(E)=38.877 E(BOND)=2762.330 E(ANGL)=1959.126 | | E(DIHE)=678.649 E(IMPR)=121.984 E(VDW )=781.377 E(ELEC)=-15358.547 | | E(HARM)=1741.217 E(CDIH)=10.125 E(NCS )=0.000 E(NOE )=36.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-56.069 E(kin)=7355.664 temperature=500.749 | | Etotal =-7411.734 grad(E)=38.307 E(BOND)=2663.988 E(ANGL)=1926.540 | | E(DIHE)=678.061 E(IMPR)=122.934 E(VDW )=808.715 E(ELEC)=-15392.822 | | E(HARM)=1738.745 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=32.046 | | 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)=31.608 E(kin)=67.815 temperature=4.617 | | Etotal =65.033 grad(E)=0.501 E(BOND)=45.614 E(ANGL)=49.222 | | E(DIHE)=6.580 E(IMPR)=4.114 E(VDW )=18.671 E(ELEC)=31.611 | | E(HARM)=14.084 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-486.159 E(kin)=7169.379 temperature=488.068 | | Etotal =-7655.538 grad(E)=37.740 E(BOND)=2607.342 E(ANGL)=1888.261 | | E(DIHE)=677.641 E(IMPR)=124.788 E(VDW )=797.844 E(ELEC)=-15459.533 | | E(HARM)=1664.349 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=32.716 | | 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 150 steps ----------------------- | E(kin)+E(total)=930.327 E(kin)=302.838 temperature=20.616 | | Etotal =722.535 grad(E)=1.407 E(BOND)=146.844 E(ANGL)=116.395 | | E(DIHE)=6.554 E(IMPR)=4.768 E(VDW )=101.723 E(ELEC)=207.464 | | E(HARM)=409.734 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=3.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-110.363 E(kin)=7528.014 temperature=512.482 | | Etotal =-7638.376 grad(E)=37.306 E(BOND)=2569.687 E(ANGL)=1865.033 | | E(DIHE)=681.206 E(IMPR)=131.938 E(VDW )=824.756 E(ELEC)=-15453.148 | | E(HARM)=1687.338 E(CDIH)=22.053 E(NCS )=0.000 E(NOE )=32.760 | | 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)=-52.854 E(kin)=7360.534 temperature=501.081 | | Etotal =-7413.387 grad(E)=38.194 E(BOND)=2654.178 E(ANGL)=1930.917 | | E(DIHE)=677.899 E(IMPR)=126.068 E(VDW )=785.966 E(ELEC)=-15382.410 | | E(HARM)=1747.870 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=33.808 | | 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)=28.324 E(kin)=70.516 temperature=4.801 | | Etotal =79.236 grad(E)=0.501 E(BOND)=66.451 E(ANGL)=60.138 | | E(DIHE)=3.809 E(IMPR)=3.526 E(VDW )=28.682 E(ELEC)=87.553 | | E(HARM)=24.046 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=2.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-377.833 E(kin)=7217.168 temperature=491.321 | | Etotal =-7595.000 grad(E)=37.854 E(BOND)=2619.051 E(ANGL)=1898.925 | | E(DIHE)=677.706 E(IMPR)=125.108 E(VDW )=794.874 E(ELEC)=-15440.252 | | E(HARM)=1685.229 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=32.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=827.367 E(kin)=277.268 temperature=18.876 | | Etotal =635.694 grad(E)=1.259 E(BOND)=132.995 E(ANGL)=106.799 | | E(DIHE)=5.988 E(IMPR)=4.524 E(VDW )=89.402 E(ELEC)=187.916 | | E(HARM)=356.881 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=3.430 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.05731 -0.02155 -0.00100 ang. mom. [amu A/ps] : 91380.61273-145367.27589 -47467.12434 kin. ener. [Kcal/mol] : 1.10407 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4928 SELRPN: 0 atoms have been selected out of 4928 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.05220 -0.02017 0.02909 ang. mom. [amu A/ps] : 42151.32781 98916.58072 -8692.34437 kin. ener. [Kcal/mol] : 1.17127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 469568 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)=-572.034 E(kin)=7391.267 temperature=503.173 | | Etotal =-7963.302 grad(E)=36.839 E(BOND)=2569.687 E(ANGL)=1865.033 | | E(DIHE)=2043.619 E(IMPR)=131.938 E(VDW )=824.756 E(ELEC)=-15453.148 | | E(HARM)=0.000 E(CDIH)=22.053 E(NCS )=0.000 E(NOE )=32.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-433.981 E(kin)=7449.310 temperature=507.124 | | Etotal =-7883.291 grad(E)=36.504 E(BOND)=2421.129 E(ANGL)=1993.235 | | E(DIHE)=1703.806 E(IMPR)=141.729 E(VDW )=602.620 E(ELEC)=-14807.525 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=46.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-467.949 E(kin)=7327.349 temperature=498.822 | | Etotal =-7795.299 grad(E)=36.931 E(BOND)=2513.336 E(ANGL)=1964.781 | | E(DIHE)=1851.072 E(IMPR)=139.112 E(VDW )=753.147 E(ELEC)=-15068.414 | | E(HARM)=0.000 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=38.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.562 E(kin)=87.127 temperature=5.931 | | Etotal =125.860 grad(E)=0.341 E(BOND)=58.987 E(ANGL)=51.806 | | E(DIHE)=91.413 E(IMPR)=4.242 E(VDW )=105.382 E(ELEC)=225.160 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=5.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-875.732 E(kin)=7397.163 temperature=503.574 | | Etotal =-8272.895 grad(E)=36.582 E(BOND)=2396.740 E(ANGL)=2037.920 | | E(DIHE)=1649.398 E(IMPR)=150.717 E(VDW )=636.000 E(ELEC)=-15200.529 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=50.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-684.374 E(kin)=7400.293 temperature=503.787 | | Etotal =-8084.666 grad(E)=36.640 E(BOND)=2465.937 E(ANGL)=2028.469 | | E(DIHE)=1679.617 E(IMPR)=153.719 E(VDW )=547.663 E(ELEC)=-15017.291 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=44.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.766 E(kin)=52.208 temperature=3.554 | | Etotal =133.119 grad(E)=0.375 E(BOND)=59.717 E(ANGL)=40.655 | | E(DIHE)=14.270 E(IMPR)=9.496 E(VDW )=38.863 E(ELEC)=143.671 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=4.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-576.162 E(kin)=7363.821 temperature=501.305 | | Etotal =-7939.983 grad(E)=36.786 E(BOND)=2489.636 E(ANGL)=1996.625 | | E(DIHE)=1765.345 E(IMPR)=146.416 E(VDW )=650.405 E(ELEC)=-15042.852 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=41.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.434 E(kin)=80.552 temperature=5.484 | | Etotal =194.201 grad(E)=0.387 E(BOND)=63.910 E(ANGL)=56.413 | | E(DIHE)=107.839 E(IMPR)=10.365 E(VDW )=129.860 E(ELEC)=190.585 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1070.349 E(kin)=7337.047 temperature=499.482 | | Etotal =-8407.396 grad(E)=36.645 E(BOND)=2347.277 E(ANGL)=2112.430 | | E(DIHE)=1622.501 E(IMPR)=175.128 E(VDW )=587.088 E(ELEC)=-15318.702 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=47.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1005.742 E(kin)=7368.052 temperature=501.593 | | Etotal =-8373.794 grad(E)=36.200 E(BOND)=2409.344 E(ANGL)=2040.138 | | E(DIHE)=1642.251 E(IMPR)=160.663 E(VDW )=555.981 E(ELEC)=-15244.513 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=48.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.051 E(kin)=49.655 temperature=3.380 | | Etotal =68.868 grad(E)=0.311 E(BOND)=46.039 E(ANGL)=34.160 | | E(DIHE)=9.685 E(IMPR)=5.968 E(VDW )=21.951 E(ELEC)=72.493 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=4.456 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-719.355 E(kin)=7365.231 temperature=501.401 | | Etotal =-8084.586 grad(E)=36.590 E(BOND)=2462.872 E(ANGL)=2011.129 | | E(DIHE)=1724.313 E(IMPR)=151.165 E(VDW )=618.931 E(ELEC)=-15110.073 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.986 E(kin)=71.775 temperature=4.886 | | Etotal =261.809 grad(E)=0.456 E(BOND)=69.729 E(ANGL)=54.142 | | E(DIHE)=105.599 E(IMPR)=11.340 E(VDW )=115.691 E(ELEC)=187.094 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1508.483 E(kin)=7345.186 temperature=500.036 | | Etotal =-8853.670 grad(E)=35.663 E(BOND)=2331.698 E(ANGL)=2070.792 | | E(DIHE)=1576.744 E(IMPR)=184.175 E(VDW )=659.476 E(ELEC)=-15732.621 | | E(HARM)=0.000 E(CDIH)=23.188 E(NCS )=0.000 E(NOE )=32.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1233.403 E(kin)=7397.471 temperature=503.595 | | Etotal =-8630.875 grad(E)=35.956 E(BOND)=2393.542 E(ANGL)=2091.772 | | E(DIHE)=1580.381 E(IMPR)=178.663 E(VDW )=660.183 E(ELEC)=-15596.418 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=48.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.814 E(kin)=60.360 temperature=4.109 | | Etotal =158.354 grad(E)=0.363 E(BOND)=57.594 E(ANGL)=42.153 | | E(DIHE)=17.142 E(IMPR)=4.170 E(VDW )=50.188 E(ELEC)=129.049 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=7.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-847.867 E(kin)=7373.291 temperature=501.949 | | Etotal =-8221.158 grad(E)=36.432 E(BOND)=2445.540 E(ANGL)=2031.290 | | E(DIHE)=1688.330 E(IMPR)=158.039 E(VDW )=629.244 E(ELEC)=-15231.659 | | E(HARM)=0.000 E(CDIH)=13.256 E(NCS )=0.000 E(NOE )=44.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=314.076 E(kin)=70.494 temperature=4.799 | | Etotal =337.095 grad(E)=0.514 E(BOND)=73.329 E(ANGL)=62.145 | | E(DIHE)=111.001 E(IMPR)=15.575 E(VDW )=104.819 E(ELEC)=273.434 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1467.516 E(kin)=7406.911 temperature=504.238 | | Etotal =-8874.428 grad(E)=35.455 E(BOND)=2315.232 E(ANGL)=2050.748 | | E(DIHE)=1575.058 E(IMPR)=179.403 E(VDW )=672.903 E(ELEC)=-15748.506 | | E(HARM)=0.000 E(CDIH)=23.873 E(NCS )=0.000 E(NOE )=56.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1425.327 E(kin)=7340.604 temperature=499.724 | | Etotal =-8765.930 grad(E)=35.813 E(BOND)=2375.660 E(ANGL)=2094.391 | | E(DIHE)=1570.675 E(IMPR)=174.738 E(VDW )=678.242 E(ELEC)=-15719.843 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=47.643 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.932 E(kin)=52.423 temperature=3.569 | | Etotal =58.478 grad(E)=0.216 E(BOND)=55.270 E(ANGL)=36.310 | | E(DIHE)=8.057 E(IMPR)=7.176 E(VDW )=14.593 E(ELEC)=43.246 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=5.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-963.359 E(kin)=7366.754 temperature=501.504 | | Etotal =-8330.113 grad(E)=36.308 E(BOND)=2431.564 E(ANGL)=2043.910 | | E(DIHE)=1664.799 E(IMPR)=161.379 E(VDW )=639.043 E(ELEC)=-15329.296 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=45.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=364.170 E(kin)=68.528 temperature=4.665 | | Etotal =372.927 grad(E)=0.531 E(BOND)=75.458 E(ANGL)=63.170 | | E(DIHE)=109.931 E(IMPR)=15.779 E(VDW )=96.002 E(ELEC)=313.558 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=6.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1515.375 E(kin)=7379.345 temperature=502.361 | | Etotal =-8894.720 grad(E)=35.519 E(BOND)=2344.219 E(ANGL)=2113.042 | | E(DIHE)=1563.946 E(IMPR)=171.111 E(VDW )=660.658 E(ELEC)=-15804.312 | | E(HARM)=0.000 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=37.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1478.309 E(kin)=7349.866 temperature=500.355 | | Etotal =-8828.175 grad(E)=35.824 E(BOND)=2365.824 E(ANGL)=2061.363 | | E(DIHE)=1564.974 E(IMPR)=178.131 E(VDW )=654.171 E(ELEC)=-15715.546 | | E(HARM)=0.000 E(CDIH)=13.147 E(NCS )=0.000 E(NOE )=49.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.844 E(kin)=42.758 temperature=2.911 | | Etotal =52.397 grad(E)=0.264 E(BOND)=49.756 E(ANGL)=42.828 | | E(DIHE)=7.119 E(IMPR)=5.016 E(VDW )=20.716 E(ELEC)=44.260 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=6.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1049.184 E(kin)=7363.939 temperature=501.313 | | Etotal =-8413.123 grad(E)=36.228 E(BOND)=2420.607 E(ANGL)=2046.819 | | E(DIHE)=1648.162 E(IMPR)=164.171 E(VDW )=641.565 E(ELEC)=-15393.671 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=46.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=384.051 E(kin)=65.251 temperature=4.442 | | Etotal =388.338 grad(E)=0.529 E(BOND)=75.880 E(ANGL)=60.608 | | E(DIHE)=107.066 E(IMPR)=15.832 E(VDW )=88.225 E(ELEC)=320.904 | | E(HARM)=0.000 E(CDIH)=4.051 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 | ------------------------------------------------------------------------------- NBONDS: found 506457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1667.426 E(kin)=7427.178 temperature=505.618 | | Etotal =-9094.604 grad(E)=35.071 E(BOND)=2314.342 E(ANGL)=2049.131 | | E(DIHE)=1556.038 E(IMPR)=180.584 E(VDW )=572.965 E(ELEC)=-15829.469 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=50.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1579.807 E(kin)=7363.933 temperature=501.312 | | Etotal =-8943.739 grad(E)=35.734 E(BOND)=2363.980 E(ANGL)=2046.659 | | E(DIHE)=1551.240 E(IMPR)=175.622 E(VDW )=654.792 E(ELEC)=-15804.437 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=55.146 | | 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)=50.695 E(kin)=50.577 temperature=3.443 | | Etotal =74.596 grad(E)=0.404 E(BOND)=54.161 E(ANGL)=31.257 | | E(DIHE)=5.988 E(IMPR)=7.976 E(VDW )=51.651 E(ELEC)=35.479 | | E(HARM)=0.000 E(CDIH)=2.758 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 350 steps ----------------------------- | E(kin)+E(total)=-1124.987 E(kin)=7363.938 temperature=501.313 | | Etotal =-8488.925 grad(E)=36.157 E(BOND)=2412.518 E(ANGL)=2046.796 | | E(DIHE)=1634.316 E(IMPR)=165.807 E(VDW )=643.454 E(ELEC)=-15452.352 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=47.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=401.582 E(kin)=63.364 temperature=4.314 | | Etotal =405.628 grad(E)=0.541 E(BOND)=75.809 E(ANGL)=57.343 | | E(DIHE)=104.790 E(IMPR)=15.492 E(VDW )=84.109 E(ELEC)=330.316 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1796.842 E(kin)=7309.213 temperature=497.587 | | Etotal =-9106.055 grad(E)=35.288 E(BOND)=2393.679 E(ANGL)=2036.450 | | E(DIHE)=1515.133 E(IMPR)=188.235 E(VDW )=692.117 E(ELEC)=-15994.888 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=47.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1724.861 E(kin)=7358.745 temperature=500.959 | | Etotal =-9083.606 grad(E)=35.477 E(BOND)=2331.960 E(ANGL)=2063.570 | | E(DIHE)=1532.542 E(IMPR)=178.628 E(VDW )=585.959 E(ELEC)=-15833.872 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=43.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.840 E(kin)=31.292 temperature=2.130 | | Etotal =46.505 grad(E)=0.141 E(BOND)=44.188 E(ANGL)=33.270 | | E(DIHE)=12.121 E(IMPR)=6.349 E(VDW )=46.987 E(ELEC)=68.620 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=11.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1199.971 E(kin)=7363.289 temperature=501.268 | | Etotal =-8563.260 grad(E)=36.072 E(BOND)=2402.448 E(ANGL)=2048.893 | | E(DIHE)=1621.594 E(IMPR)=167.410 E(VDW )=636.267 E(ELEC)=-15500.042 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=46.953 | | 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 400 steps ----------------------- | E(kin)+E(total)=425.004 E(kin)=60.319 temperature=4.106 | | Etotal =427.688 grad(E)=0.556 E(BOND)=77.346 E(ANGL)=55.193 | | E(DIHE)=103.728 E(IMPR)=15.265 E(VDW )=82.629 E(ELEC)=334.633 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=8.094 | | 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 524083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1956.384 E(kin)=7359.175 temperature=500.988 | | Etotal =-9315.558 grad(E)=35.140 E(BOND)=2357.338 E(ANGL)=2024.923 | | E(DIHE)=1553.352 E(IMPR)=166.816 E(VDW )=588.457 E(ELEC)=-16056.600 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=34.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.581 E(kin)=7365.751 temperature=501.436 | | Etotal =-9238.332 grad(E)=35.288 E(BOND)=2319.427 E(ANGL)=2037.894 | | E(DIHE)=1529.819 E(IMPR)=175.143 E(VDW )=616.660 E(ELEC)=-15974.442 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=43.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.157 E(kin)=36.504 temperature=2.485 | | Etotal =68.890 grad(E)=0.194 E(BOND)=57.567 E(ANGL)=30.371 | | E(DIHE)=12.400 E(IMPR)=8.546 E(VDW )=49.831 E(ELEC)=36.993 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=7.878 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1274.706 E(kin)=7363.563 temperature=501.287 | | Etotal =-8638.268 grad(E)=35.985 E(BOND)=2393.223 E(ANGL)=2047.671 | | E(DIHE)=1611.397 E(IMPR)=168.269 E(VDW )=634.089 E(ELEC)=-15552.753 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=46.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=453.493 E(kin)=58.162 temperature=3.959 | | Etotal =456.213 grad(E)=0.583 E(BOND)=79.792 E(ANGL)=53.125 | | E(DIHE)=102.044 E(IMPR)=14.871 E(VDW )=79.892 E(ELEC)=349.166 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=8.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2013.827 E(kin)=7350.345 temperature=500.387 | | Etotal =-9364.171 grad(E)=34.770 E(BOND)=2328.966 E(ANGL)=1984.275 | | E(DIHE)=1543.461 E(IMPR)=158.833 E(VDW )=646.101 E(ELEC)=-16097.083 | | E(HARM)=0.000 E(CDIH)=12.385 E(NCS )=0.000 E(NOE )=58.890 | | 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)=-1962.838 E(kin)=7350.445 temperature=500.394 | | Etotal =-9313.283 grad(E)=35.204 E(BOND)=2303.683 E(ANGL)=2027.055 | | E(DIHE)=1538.843 E(IMPR)=163.144 E(VDW )=628.659 E(ELEC)=-16032.552 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=46.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.014 E(kin)=49.659 temperature=3.381 | | Etotal =56.369 grad(E)=0.379 E(BOND)=41.310 E(ANGL)=38.971 | | E(DIHE)=7.493 E(IMPR)=3.171 E(VDW )=24.972 E(ELEC)=32.999 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1343.519 E(kin)=7362.251 temperature=501.198 | | Etotal =-8705.770 grad(E)=35.907 E(BOND)=2384.269 E(ANGL)=2045.609 | | E(DIHE)=1604.141 E(IMPR)=167.756 E(VDW )=633.546 E(ELEC)=-15600.733 | | E(HARM)=0.000 E(CDIH)=13.091 E(NCS )=0.000 E(NOE )=46.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=477.253 E(kin)=57.503 temperature=3.915 | | Etotal =478.166 grad(E)=0.612 E(BOND)=81.377 E(ANGL)=52.251 | | E(DIHE)=99.253 E(IMPR)=14.227 E(VDW )=76.220 E(ELEC)=361.321 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=7.869 | | 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 538625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2043.545 E(kin)=7372.107 temperature=501.869 | | Etotal =-9415.652 grad(E)=34.519 E(BOND)=2294.178 E(ANGL)=2005.173 | | E(DIHE)=1555.313 E(IMPR)=184.272 E(VDW )=682.007 E(ELEC)=-16184.780 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=38.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.278 E(kin)=7348.686 temperature=500.274 | | Etotal =-9392.963 grad(E)=35.099 E(BOND)=2311.822 E(ANGL)=2046.245 | | E(DIHE)=1529.779 E(IMPR)=172.415 E(VDW )=688.123 E(ELEC)=-16197.340 | | E(HARM)=0.000 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=43.695 | | 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)=34.520 E(kin)=42.702 temperature=2.907 | | Etotal =51.818 grad(E)=0.318 E(BOND)=49.119 E(ANGL)=37.123 | | E(DIHE)=16.754 E(IMPR)=10.016 E(VDW )=15.445 E(ELEC)=66.175 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=6.343 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1407.224 E(kin)=7361.018 temperature=501.114 | | Etotal =-8768.242 grad(E)=35.833 E(BOND)=2377.683 E(ANGL)=2045.667 | | E(DIHE)=1597.381 E(IMPR)=168.180 E(VDW )=638.507 E(ELEC)=-15654.970 | | E(HARM)=0.000 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=46.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=497.751 E(kin)=56.453 temperature=3.843 | | Etotal =497.120 grad(E)=0.636 E(BOND)=81.690 E(ANGL)=51.061 | | E(DIHE)=97.150 E(IMPR)=13.961 E(VDW )=74.493 E(ELEC)=385.355 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=7.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2072.398 E(kin)=7297.807 temperature=496.811 | | Etotal =-9370.205 grad(E)=35.396 E(BOND)=2285.973 E(ANGL)=2069.824 | | E(DIHE)=1522.400 E(IMPR)=172.079 E(VDW )=592.994 E(ELEC)=-16073.144 | | E(HARM)=0.000 E(CDIH)=13.808 E(NCS )=0.000 E(NOE )=45.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2065.790 E(kin)=7348.399 temperature=500.255 | | Etotal =-9414.188 grad(E)=35.091 E(BOND)=2298.252 E(ANGL)=2054.846 | | E(DIHE)=1520.305 E(IMPR)=173.196 E(VDW )=597.667 E(ELEC)=-16116.611 | | E(HARM)=0.000 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=46.625 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.555 E(kin)=57.427 temperature=3.909 | | Etotal =76.958 grad(E)=0.317 E(BOND)=50.096 E(ANGL)=40.786 | | E(DIHE)=11.000 E(IMPR)=4.281 E(VDW )=41.360 E(ELEC)=50.473 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1462.105 E(kin)=7359.966 temperature=501.042 | | Etotal =-8822.071 grad(E)=35.772 E(BOND)=2371.064 E(ANGL)=2046.432 | | E(DIHE)=1590.958 E(IMPR)=168.598 E(VDW )=635.104 E(ELEC)=-15693.440 | | E(HARM)=0.000 E(CDIH)=12.895 E(NCS )=0.000 E(NOE )=46.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=510.399 E(kin)=56.643 temperature=3.856 | | Etotal =508.823 grad(E)=0.649 E(BOND)=82.513 E(ANGL)=50.349 | | E(DIHE)=95.475 E(IMPR)=13.495 E(VDW )=73.190 E(ELEC)=390.660 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2096.961 E(kin)=7341.251 temperature=499.768 | | Etotal =-9438.212 grad(E)=35.369 E(BOND)=2335.031 E(ANGL)=2009.261 | | E(DIHE)=1536.929 E(IMPR)=163.899 E(VDW )=518.540 E(ELEC)=-16045.148 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=35.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2098.761 E(kin)=7349.719 temperature=500.345 | | Etotal =-9448.480 grad(E)=35.050 E(BOND)=2298.479 E(ANGL)=2001.449 | | E(DIHE)=1532.988 E(IMPR)=168.574 E(VDW )=546.337 E(ELEC)=-16051.411 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=40.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.073 E(kin)=39.298 temperature=2.675 | | Etotal =42.911 grad(E)=0.155 E(BOND)=45.119 E(ANGL)=32.405 | | E(DIHE)=7.616 E(IMPR)=2.652 E(VDW )=28.874 E(ELEC)=30.114 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=6.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1511.078 E(kin)=7359.178 temperature=500.988 | | Etotal =-8870.256 grad(E)=35.716 E(BOND)=2365.480 E(ANGL)=2042.972 | | E(DIHE)=1586.499 E(IMPR)=168.596 E(VDW )=628.276 E(ELEC)=-15720.976 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=45.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=518.942 E(kin)=55.568 temperature=3.783 | | Etotal =516.710 grad(E)=0.654 E(BOND)=82.555 E(ANGL)=50.641 | | E(DIHE)=93.045 E(IMPR)=12.986 E(VDW )=74.621 E(ELEC)=387.356 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=7.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2157.025 E(kin)=7338.034 temperature=499.549 | | Etotal =-9495.059 grad(E)=35.020 E(BOND)=2284.288 E(ANGL)=2010.871 | | E(DIHE)=1524.573 E(IMPR)=162.448 E(VDW )=562.620 E(ELEC)=-16088.358 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=35.878 | | 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)=-2165.334 E(kin)=7350.617 temperature=500.406 | | Etotal =-9515.951 grad(E)=34.978 E(BOND)=2297.447 E(ANGL)=1996.061 | | E(DIHE)=1535.292 E(IMPR)=163.392 E(VDW )=521.357 E(ELEC)=-16073.379 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=32.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.529 E(kin)=45.416 temperature=3.092 | | Etotal =47.131 grad(E)=0.175 E(BOND)=45.632 E(ANGL)=21.441 | | E(DIHE)=11.765 E(IMPR)=4.550 E(VDW )=23.085 E(ELEC)=36.634 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=2.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1557.811 E(kin)=7358.566 temperature=500.947 | | Etotal =-8916.377 grad(E)=35.663 E(BOND)=2360.621 E(ANGL)=2039.621 | | E(DIHE)=1582.841 E(IMPR)=168.224 E(VDW )=620.639 E(ELEC)=-15746.148 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=44.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=527.757 E(kin)=54.950 temperature=3.741 | | Etotal =525.100 grad(E)=0.660 E(BOND)=82.366 E(ANGL)=50.598 | | E(DIHE)=90.679 E(IMPR)=12.644 E(VDW )=77.246 E(ELEC)=384.265 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=8.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2158.951 E(kin)=7283.507 temperature=495.837 | | Etotal =-9442.458 grad(E)=35.033 E(BOND)=2313.331 E(ANGL)=2049.549 | | E(DIHE)=1515.315 E(IMPR)=164.540 E(VDW )=473.856 E(ELEC)=-16023.783 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=47.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.877 E(kin)=7344.345 temperature=499.979 | | Etotal =-9514.221 grad(E)=34.919 E(BOND)=2283.468 E(ANGL)=2020.342 | | E(DIHE)=1513.938 E(IMPR)=165.739 E(VDW )=490.256 E(ELEC)=-16040.222 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=40.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.079 E(kin)=41.961 temperature=2.857 | | Etotal =47.820 grad(E)=0.202 E(BOND)=41.142 E(ANGL)=28.851 | | E(DIHE)=10.995 E(IMPR)=8.026 E(VDW )=30.577 E(ELEC)=19.885 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1598.615 E(kin)=7357.618 temperature=500.882 | | Etotal =-8956.233 grad(E)=35.614 E(BOND)=2355.477 E(ANGL)=2038.336 | | E(DIHE)=1578.248 E(IMPR)=168.059 E(VDW )=611.946 E(ELEC)=-15765.753 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=44.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=532.279 E(kin)=54.297 temperature=3.696 | | Etotal =528.905 grad(E)=0.666 E(BOND)=82.554 E(ANGL)=49.680 | | E(DIHE)=89.320 E(IMPR)=12.406 E(VDW )=81.787 E(ELEC)=378.448 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=8.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2203.413 E(kin)=7372.778 temperature=501.914 | | Etotal =-9576.191 grad(E)=34.821 E(BOND)=2278.874 E(ANGL)=2000.875 | | E(DIHE)=1482.845 E(IMPR)=165.912 E(VDW )=490.329 E(ELEC)=-16046.906 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=41.261 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.134 E(kin)=7352.305 temperature=500.521 | | Etotal =-9513.438 grad(E)=34.893 E(BOND)=2281.028 E(ANGL)=2032.563 | | E(DIHE)=1502.822 E(IMPR)=166.310 E(VDW )=475.225 E(ELEC)=-16024.112 | | E(HARM)=0.000 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=39.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.297 E(kin)=39.798 temperature=2.709 | | Etotal =45.398 grad(E)=0.162 E(BOND)=41.803 E(ANGL)=26.468 | | E(DIHE)=12.928 E(IMPR)=2.832 E(VDW )=16.163 E(ELEC)=23.265 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=7.325 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1633.773 E(kin)=7357.286 temperature=500.860 | | Etotal =-8991.059 grad(E)=35.569 E(BOND)=2350.824 E(ANGL)=2037.975 | | E(DIHE)=1573.534 E(IMPR)=167.949 E(VDW )=603.401 E(ELEC)=-15781.900 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=44.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=533.093 E(kin)=53.521 temperature=3.644 | | Etotal =529.695 grad(E)=0.669 E(BOND)=82.603 E(ANGL)=48.575 | | E(DIHE)=88.449 E(IMPR)=12.040 E(VDW )=85.923 E(ELEC)=371.775 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=8.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2206.460 E(kin)=7276.072 temperature=495.331 | | Etotal =-9482.532 grad(E)=35.055 E(BOND)=2255.879 E(ANGL)=2013.046 | | E(DIHE)=1514.316 E(IMPR)=172.054 E(VDW )=380.217 E(ELEC)=-15882.441 | | E(HARM)=0.000 E(CDIH)=17.773 E(NCS )=0.000 E(NOE )=46.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.069 E(kin)=7343.267 temperature=499.905 | | Etotal =-9553.336 grad(E)=34.829 E(BOND)=2267.449 E(ANGL)=2017.340 | | E(DIHE)=1489.464 E(IMPR)=171.432 E(VDW )=418.651 E(ELEC)=-15975.996 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=46.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.972 E(kin)=38.447 temperature=2.617 | | Etotal =40.141 grad(E)=0.164 E(BOND)=40.222 E(ANGL)=32.721 | | E(DIHE)=17.172 E(IMPR)=5.340 E(VDW )=52.097 E(ELEC)=42.960 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=2.605 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1667.672 E(kin)=7356.461 temperature=500.804 | | Etotal =-9024.134 grad(E)=35.525 E(BOND)=2345.920 E(ANGL)=2036.761 | | E(DIHE)=1568.588 E(IMPR)=168.154 E(VDW )=592.534 E(ELEC)=-15793.318 | | E(HARM)=0.000 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=44.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=534.679 E(kin)=52.857 temperature=3.598 | | Etotal =530.727 grad(E)=0.673 E(BOND)=83.077 E(ANGL)=48.034 | | E(DIHE)=88.157 E(IMPR)=11.781 E(VDW )=94.857 E(ELEC)=363.704 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=8.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2230.833 E(kin)=7366.114 temperature=501.461 | | Etotal =-9596.947 grad(E)=34.789 E(BOND)=2214.714 E(ANGL)=2027.205 | | E(DIHE)=1493.567 E(IMPR)=161.689 E(VDW )=443.142 E(ELEC)=-15993.819 | | E(HARM)=0.000 E(CDIH)=15.518 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2115.360 E(kin)=7349.735 temperature=500.346 | | Etotal =-9465.095 grad(E)=35.023 E(BOND)=2280.998 E(ANGL)=2040.224 | | E(DIHE)=1493.789 E(IMPR)=166.927 E(VDW )=445.114 E(ELEC)=-15951.905 | | E(HARM)=0.000 E(CDIH)=14.313 E(NCS )=0.000 E(NOE )=45.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.758 E(kin)=57.105 temperature=3.888 | | Etotal =85.294 grad(E)=0.235 E(BOND)=43.187 E(ANGL)=31.994 | | E(DIHE)=10.810 E(IMPR)=4.298 E(VDW )=51.430 E(ELEC)=45.911 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=6.337 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1692.544 E(kin)=7356.088 temperature=500.778 | | Etotal =-9048.632 grad(E)=35.497 E(BOND)=2342.313 E(ANGL)=2036.953 | | E(DIHE)=1564.433 E(IMPR)=168.086 E(VDW )=584.344 E(ELEC)=-15802.128 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=44.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=529.837 E(kin)=53.124 temperature=3.617 | | Etotal =525.955 grad(E)=0.666 E(BOND)=82.724 E(ANGL)=47.293 | | E(DIHE)=87.407 E(IMPR)=11.497 E(VDW )=98.920 E(ELEC)=355.483 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=7.956 | | 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 573775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2306.940 E(kin)=7345.691 temperature=500.070 | | Etotal =-9652.632 grad(E)=34.919 E(BOND)=2288.099 E(ANGL)=1976.358 | | E(DIHE)=1511.757 E(IMPR)=175.104 E(VDW )=445.270 E(ELEC)=-16126.052 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=60.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.802 E(kin)=7353.202 temperature=500.582 | | Etotal =-9631.004 grad(E)=34.839 E(BOND)=2269.120 E(ANGL)=1991.770 | | E(DIHE)=1495.321 E(IMPR)=171.815 E(VDW )=485.150 E(ELEC)=-16101.084 | | E(HARM)=0.000 E(CDIH)=14.355 E(NCS )=0.000 E(NOE )=42.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.897 E(kin)=29.845 temperature=2.032 | | Etotal =38.888 grad(E)=0.167 E(BOND)=35.122 E(ANGL)=30.716 | | E(DIHE)=8.639 E(IMPR)=4.442 E(VDW )=31.508 E(ELEC)=49.781 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=7.146 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1723.347 E(kin)=7355.936 temperature=500.768 | | Etotal =-9079.283 grad(E)=35.463 E(BOND)=2338.461 E(ANGL)=2034.575 | | E(DIHE)=1560.795 E(IMPR)=168.282 E(VDW )=579.123 E(ELEC)=-15817.863 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=44.441 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=532.051 E(kin)=52.163 temperature=3.551 | | Etotal =528.261 grad(E)=0.666 E(BOND)=82.553 E(ANGL)=47.648 | | E(DIHE)=86.487 E(IMPR)=11.267 E(VDW )=99.061 E(ELEC)=352.568 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=7.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2194.934 E(kin)=7297.585 temperature=496.795 | | Etotal =-9492.519 grad(E)=35.212 E(BOND)=2265.392 E(ANGL)=2029.286 | | E(DIHE)=1493.608 E(IMPR)=163.073 E(VDW )=451.176 E(ELEC)=-15952.694 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=42.349 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2287.875 E(kin)=7330.529 temperature=499.038 | | Etotal =-9618.404 grad(E)=34.782 E(BOND)=2260.816 E(ANGL)=2010.736 | | E(DIHE)=1506.324 E(IMPR)=168.429 E(VDW )=421.299 E(ELEC)=-16042.169 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=43.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.450 E(kin)=36.110 temperature=2.458 | | Etotal =67.542 grad(E)=0.244 E(BOND)=34.298 E(ANGL)=31.791 | | E(DIHE)=10.369 E(IMPR)=4.430 E(VDW )=38.568 E(ELEC)=89.360 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=8.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1751.573 E(kin)=7354.666 temperature=500.681 | | Etotal =-9106.239 grad(E)=35.429 E(BOND)=2334.579 E(ANGL)=2033.383 | | E(DIHE)=1558.072 E(IMPR)=168.290 E(VDW )=571.232 E(ELEC)=-15829.078 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=44.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=533.085 E(kin)=51.776 temperature=3.525 | | Etotal =528.338 grad(E)=0.668 E(BOND)=82.580 E(ANGL)=47.269 | | E(DIHE)=85.160 E(IMPR)=11.027 E(VDW )=102.858 E(ELEC)=347.675 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=7.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2247.250 E(kin)=7383.330 temperature=502.633 | | Etotal =-9630.580 grad(E)=34.771 E(BOND)=2213.317 E(ANGL)=2039.889 | | E(DIHE)=1483.632 E(IMPR)=167.648 E(VDW )=355.705 E(ELEC)=-15954.769 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=45.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.779 E(kin)=7352.424 temperature=500.529 | | Etotal =-9562.203 grad(E)=34.867 E(BOND)=2264.177 E(ANGL)=2031.001 | | E(DIHE)=1485.492 E(IMPR)=165.286 E(VDW )=373.463 E(ELEC)=-15938.482 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=43.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.169 E(kin)=31.338 temperature=2.133 | | Etotal =35.446 grad(E)=0.135 E(BOND)=39.280 E(ANGL)=25.949 | | E(DIHE)=10.509 E(IMPR)=8.635 E(VDW )=30.805 E(ELEC)=48.819 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1773.393 E(kin)=7354.559 temperature=500.674 | | Etotal =-9127.952 grad(E)=35.402 E(BOND)=2331.226 E(ANGL)=2033.270 | | E(DIHE)=1554.616 E(IMPR)=168.147 E(VDW )=561.814 E(ELEC)=-15834.288 | | E(HARM)=0.000 E(CDIH)=12.931 E(NCS )=0.000 E(NOE )=44.333 | | 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 1050 steps ----------------------- | E(kin)+E(total)=529.323 E(kin)=50.991 temperature=3.471 | | Etotal =524.726 grad(E)=0.664 E(BOND)=82.420 E(ANGL)=46.479 | | E(DIHE)=84.564 E(IMPR)=10.943 E(VDW )=109.064 E(ELEC)=340.262 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=7.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2301.628 E(kin)=7363.048 temperature=501.252 | | Etotal =-9664.675 grad(E)=34.696 E(BOND)=2293.132 E(ANGL)=2038.638 | | E(DIHE)=1482.138 E(IMPR)=155.266 E(VDW )=517.524 E(ELEC)=-16192.926 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=34.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.694 E(kin)=7350.681 temperature=500.410 | | Etotal =-9638.375 grad(E)=34.823 E(BOND)=2268.817 E(ANGL)=2042.301 | | E(DIHE)=1488.996 E(IMPR)=158.805 E(VDW )=469.847 E(ELEC)=-16125.125 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=46.056 | | 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)=33.713 E(kin)=35.488 temperature=2.416 | | Etotal =46.212 grad(E)=0.248 E(BOND)=44.006 E(ANGL)=33.769 | | E(DIHE)=9.892 E(IMPR)=3.662 E(VDW )=41.187 E(ELEC)=61.876 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=7.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1796.770 E(kin)=7354.383 temperature=500.662 | | Etotal =-9151.153 grad(E)=35.376 E(BOND)=2328.389 E(ANGL)=2033.680 | | E(DIHE)=1551.633 E(IMPR)=167.722 E(VDW )=557.634 E(ELEC)=-15847.507 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=44.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=528.181 E(kin)=50.397 temperature=3.431 | | Etotal =523.663 grad(E)=0.662 E(BOND)=82.105 E(ANGL)=46.016 | | E(DIHE)=83.769 E(IMPR)=10.895 E(VDW )=108.621 E(ELEC)=338.171 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=7.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2365.789 E(kin)=7460.502 temperature=507.886 | | Etotal =-9826.291 grad(E)=34.265 E(BOND)=2227.692 E(ANGL)=1959.532 | | E(DIHE)=1460.772 E(IMPR)=149.188 E(VDW )=497.439 E(ELEC)=-16180.802 | | E(HARM)=0.000 E(CDIH)=16.829 E(NCS )=0.000 E(NOE )=43.059 | | 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)=-2321.119 E(kin)=7355.020 temperature=500.705 | | Etotal =-9676.139 grad(E)=34.813 E(BOND)=2257.631 E(ANGL)=2029.955 | | E(DIHE)=1462.435 E(IMPR)=157.697 E(VDW )=490.497 E(ELEC)=-16128.151 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=41.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.057 E(kin)=48.198 temperature=3.281 | | Etotal =55.134 grad(E)=0.399 E(BOND)=35.273 E(ANGL)=35.305 | | E(DIHE)=6.755 E(IMPR)=3.739 E(VDW )=29.555 E(ELEC)=61.356 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=3.256 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1819.568 E(kin)=7354.410 temperature=500.664 | | Etotal =-9173.978 grad(E)=35.351 E(BOND)=2325.313 E(ANGL)=2033.518 | | E(DIHE)=1547.755 E(IMPR)=167.286 E(VDW )=554.715 E(ELEC)=-15859.709 | | E(HARM)=0.000 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=44.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=527.535 E(kin)=50.303 temperature=3.424 | | Etotal =523.349 grad(E)=0.662 E(BOND)=81.917 E(ANGL)=45.609 | | E(DIHE)=83.935 E(IMPR)=10.878 E(VDW )=107.289 E(ELEC)=335.897 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=7.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2434.589 E(kin)=7355.741 temperature=500.755 | | Etotal =-9790.330 grad(E)=34.411 E(BOND)=2228.078 E(ANGL)=2016.399 | | E(DIHE)=1475.742 E(IMPR)=157.385 E(VDW )=456.419 E(ELEC)=-16186.458 | | E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=49.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.592 E(kin)=7350.537 temperature=500.400 | | Etotal =-9734.129 grad(E)=34.691 E(BOND)=2252.739 E(ANGL)=2034.591 | | E(DIHE)=1472.028 E(IMPR)=154.909 E(VDW )=482.946 E(ELEC)=-16185.378 | | E(HARM)=0.000 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=42.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.073 E(kin)=47.144 temperature=3.209 | | Etotal =57.280 grad(E)=0.371 E(BOND)=37.545 E(ANGL)=33.289 | | E(DIHE)=9.188 E(IMPR)=4.199 E(VDW )=20.672 E(ELEC)=53.016 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=3.205 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1843.069 E(kin)=7354.249 temperature=500.653 | | Etotal =-9197.318 grad(E)=35.324 E(BOND)=2322.289 E(ANGL)=2033.563 | | E(DIHE)=1544.599 E(IMPR)=166.770 E(VDW )=551.725 E(ELEC)=-15873.279 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=44.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=528.619 E(kin)=50.181 temperature=3.416 | | Etotal =524.545 grad(E)=0.666 E(BOND)=81.853 E(ANGL)=45.163 | | E(DIHE)=83.570 E(IMPR)=10.966 E(VDW )=106.088 E(ELEC)=335.377 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=7.641 | | 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 582181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2349.236 E(kin)=7367.574 temperature=501.560 | | Etotal =-9716.809 grad(E)=34.724 E(BOND)=2229.877 E(ANGL)=2000.937 | | E(DIHE)=1458.963 E(IMPR)=168.098 E(VDW )=357.609 E(ELEC)=-15988.894 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=42.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.536 E(kin)=7335.346 temperature=499.366 | | Etotal =-9694.882 grad(E)=34.708 E(BOND)=2250.502 E(ANGL)=2035.630 | | E(DIHE)=1472.587 E(IMPR)=156.467 E(VDW )=411.321 E(ELEC)=-16084.534 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=49.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.102 E(kin)=43.675 temperature=2.973 | | Etotal =39.673 grad(E)=0.189 E(BOND)=34.657 E(ANGL)=43.800 | | E(DIHE)=8.062 E(IMPR)=4.896 E(VDW )=47.668 E(ELEC)=85.040 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1863.728 E(kin)=7353.493 temperature=500.601 | | Etotal =-9217.220 grad(E)=35.299 E(BOND)=2319.418 E(ANGL)=2033.646 | | E(DIHE)=1541.719 E(IMPR)=166.358 E(VDW )=546.108 E(ELEC)=-15881.729 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=44.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=527.760 E(kin)=50.075 temperature=3.409 | | Etotal =523.175 grad(E)=0.665 E(BOND)=81.718 E(ANGL)=45.111 | | E(DIHE)=83.105 E(IMPR)=10.976 E(VDW )=107.947 E(ELEC)=331.635 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2200.500 E(kin)=7302.319 temperature=497.118 | | Etotal =-9502.819 grad(E)=35.186 E(BOND)=2298.795 E(ANGL)=2051.113 | | E(DIHE)=1445.474 E(IMPR)=154.519 E(VDW )=422.647 E(ELEC)=-15939.328 | | E(HARM)=0.000 E(CDIH)=19.874 E(NCS )=0.000 E(NOE )=44.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2254.991 E(kin)=7324.453 temperature=498.625 | | Etotal =-9579.444 grad(E)=34.889 E(BOND)=2263.244 E(ANGL)=2032.887 | | E(DIHE)=1458.314 E(IMPR)=168.921 E(VDW )=349.884 E(ELEC)=-15916.073 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=50.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.156 E(kin)=42.075 temperature=2.864 | | Etotal =62.753 grad(E)=0.362 E(BOND)=28.950 E(ANGL)=38.140 | | E(DIHE)=11.012 E(IMPR)=7.498 E(VDW )=41.826 E(ELEC)=44.462 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1878.776 E(kin)=7352.376 temperature=500.525 | | Etotal =-9231.152 grad(E)=35.283 E(BOND)=2317.257 E(ANGL)=2033.617 | | E(DIHE)=1538.511 E(IMPR)=166.457 E(VDW )=538.561 E(ELEC)=-15883.050 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=44.648 | | 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 1300 steps ----------------------- | E(kin)+E(total)=523.060 E(kin)=50.103 temperature=3.411 | | Etotal =517.869 grad(E)=0.660 E(BOND)=81.055 E(ANGL)=44.863 | | E(DIHE)=83.082 E(IMPR)=10.874 E(VDW )=112.674 E(ELEC)=325.379 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=7.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2210.127 E(kin)=7383.455 temperature=502.641 | | Etotal =-9593.581 grad(E)=34.690 E(BOND)=2241.893 E(ANGL)=2009.093 | | E(DIHE)=1466.017 E(IMPR)=156.835 E(VDW )=403.936 E(ELEC)=-15933.630 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=48.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.109 E(kin)=7347.188 temperature=500.172 | | Etotal =-9570.297 grad(E)=35.003 E(BOND)=2277.568 E(ANGL)=2010.100 | | E(DIHE)=1456.406 E(IMPR)=158.182 E(VDW )=399.404 E(ELEC)=-15926.887 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=41.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.472 E(kin)=37.819 temperature=2.575 | | Etotal =40.325 grad(E)=0.244 E(BOND)=30.222 E(ANGL)=29.321 | | E(DIHE)=8.993 E(IMPR)=3.746 E(VDW )=34.301 E(ELEC)=54.135 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1891.529 E(kin)=7352.184 temperature=500.512 | | Etotal =-9243.713 grad(E)=35.273 E(BOND)=2315.787 E(ANGL)=2032.746 | | E(DIHE)=1535.470 E(IMPR)=166.150 E(VDW )=533.407 E(ELEC)=-15884.674 | | E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=44.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=517.404 E(kin)=49.712 temperature=3.384 | | Etotal =512.267 grad(E)=0.652 E(BOND)=80.104 E(ANGL)=44.607 | | E(DIHE)=83.009 E(IMPR)=10.809 E(VDW )=113.840 E(ELEC)=319.574 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=7.600 | | 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 582917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2333.584 E(kin)=7343.522 temperature=499.923 | | Etotal =-9677.106 grad(E)=35.096 E(BOND)=2296.261 E(ANGL)=2004.024 | | E(DIHE)=1478.405 E(IMPR)=159.724 E(VDW )=490.544 E(ELEC)=-16170.336 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=51.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.996 E(kin)=7361.031 temperature=501.115 | | Etotal =-9629.027 grad(E)=34.979 E(BOND)=2274.450 E(ANGL)=2010.072 | | E(DIHE)=1464.848 E(IMPR)=155.207 E(VDW )=395.306 E(ELEC)=-15999.627 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=56.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.074 E(kin)=32.563 temperature=2.217 | | Etotal =45.650 grad(E)=0.263 E(BOND)=24.812 E(ANGL)=32.581 | | E(DIHE)=7.573 E(IMPR)=5.977 E(VDW )=53.284 E(ELEC)=87.878 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1904.974 E(kin)=7352.500 temperature=500.534 | | Etotal =-9257.474 grad(E)=35.262 E(BOND)=2314.311 E(ANGL)=2031.936 | | E(DIHE)=1532.948 E(IMPR)=165.759 E(VDW )=528.475 E(ELEC)=-15888.779 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=44.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=512.890 E(kin)=49.230 temperature=3.351 | | Etotal =508.166 grad(E)=0.644 E(BOND)=79.173 E(ANGL)=44.433 | | E(DIHE)=82.572 E(IMPR)=10.866 E(VDW )=115.130 E(ELEC)=314.977 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=7.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2283.393 E(kin)=7322.181 temperature=498.470 | | Etotal =-9605.574 grad(E)=35.107 E(BOND)=2325.406 E(ANGL)=1997.866 | | E(DIHE)=1472.291 E(IMPR)=159.832 E(VDW )=460.495 E(ELEC)=-16077.827 | | E(HARM)=0.000 E(CDIH)=16.458 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.071 E(kin)=7337.299 temperature=499.499 | | Etotal =-9667.371 grad(E)=34.927 E(BOND)=2282.509 E(ANGL)=1991.303 | | E(DIHE)=1471.466 E(IMPR)=159.287 E(VDW )=521.243 E(ELEC)=-16150.003 | | E(HARM)=0.000 E(CDIH)=14.063 E(NCS )=0.000 E(NOE )=42.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.062 E(kin)=35.205 temperature=2.397 | | Etotal =43.112 grad(E)=0.209 E(BOND)=28.024 E(ANGL)=44.907 | | E(DIHE)=5.184 E(IMPR)=1.770 E(VDW )=19.684 E(ELEC)=51.428 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1919.633 E(kin)=7351.976 temperature=500.498 | | Etotal =-9271.608 grad(E)=35.251 E(BOND)=2313.214 E(ANGL)=2030.535 | | E(DIHE)=1530.828 E(IMPR)=165.536 E(VDW )=528.226 E(ELEC)=-15897.787 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=44.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=509.922 E(kin)=48.892 temperature=3.328 | | Etotal =504.962 grad(E)=0.637 E(BOND)=78.185 E(ANGL)=45.064 | | E(DIHE)=81.914 E(IMPR)=10.747 E(VDW )=113.194 E(ELEC)=313.293 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=7.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2291.296 E(kin)=7344.652 temperature=500.000 | | Etotal =-9635.948 grad(E)=34.795 E(BOND)=2273.750 E(ANGL)=2035.909 | | E(DIHE)=1480.976 E(IMPR)=164.341 E(VDW )=355.140 E(ELEC)=-16006.546 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=45.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2227.703 E(kin)=7345.530 temperature=500.059 | | Etotal =-9573.233 grad(E)=35.044 E(BOND)=2286.816 E(ANGL)=2001.357 | | E(DIHE)=1488.367 E(IMPR)=163.065 E(VDW )=377.665 E(ELEC)=-15952.453 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=47.393 | | 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)=37.509 E(kin)=46.981 temperature=3.198 | | Etotal =56.760 grad(E)=0.218 E(BOND)=30.180 E(ANGL)=25.497 | | E(DIHE)=8.138 E(IMPR)=3.457 E(VDW )=29.301 E(ELEC)=32.499 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=7.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1929.902 E(kin)=7351.761 temperature=500.484 | | Etotal =-9281.663 grad(E)=35.244 E(BOND)=2312.334 E(ANGL)=2029.562 | | E(DIHE)=1529.412 E(IMPR)=165.454 E(VDW )=523.207 E(ELEC)=-15899.609 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=44.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=504.438 E(kin)=48.843 temperature=3.325 | | Etotal =499.525 grad(E)=0.629 E(BOND)=77.214 E(ANGL)=44.857 | | E(DIHE)=80.910 E(IMPR)=10.594 E(VDW )=114.651 E(ELEC)=308.241 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=7.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2364.523 E(kin)=7319.334 temperature=498.276 | | Etotal =-9683.857 grad(E)=34.585 E(BOND)=2255.848 E(ANGL)=2001.402 | | E(DIHE)=1445.998 E(IMPR)=167.454 E(VDW )=481.718 E(ELEC)=-16091.102 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=40.897 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2363.694 E(kin)=7352.994 temperature=500.567 | | Etotal =-9716.688 grad(E)=34.826 E(BOND)=2262.488 E(ANGL)=1996.864 | | E(DIHE)=1474.952 E(IMPR)=161.273 E(VDW )=419.367 E(ELEC)=-16079.236 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=35.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.986 E(kin)=39.760 temperature=2.707 | | Etotal =48.092 grad(E)=0.210 E(BOND)=25.228 E(ANGL)=23.804 | | E(DIHE)=12.125 E(IMPR)=5.105 E(VDW )=25.817 E(ELEC)=29.703 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=3.018 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1943.895 E(kin)=7351.800 temperature=500.486 | | Etotal =-9295.696 grad(E)=35.230 E(BOND)=2310.726 E(ANGL)=2028.507 | | E(DIHE)=1527.656 E(IMPR)=165.319 E(VDW )=519.857 E(ELEC)=-15905.403 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=44.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=502.176 E(kin)=48.577 temperature=3.307 | | Etotal =497.452 grad(E)=0.624 E(BOND)=76.601 E(ANGL)=44.709 | | E(DIHE)=80.204 E(IMPR)=10.488 E(VDW )=114.363 E(ELEC)=304.932 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=7.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2249.273 E(kin)=7250.344 temperature=493.579 | | Etotal =-9499.617 grad(E)=35.381 E(BOND)=2297.475 E(ANGL)=2018.198 | | E(DIHE)=1491.857 E(IMPR)=151.916 E(VDW )=393.765 E(ELEC)=-15897.600 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=34.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.574 E(kin)=7330.382 temperature=499.028 | | Etotal =-9591.956 grad(E)=34.995 E(BOND)=2271.733 E(ANGL)=1978.537 | | E(DIHE)=1481.174 E(IMPR)=151.639 E(VDW )=424.770 E(ELEC)=-15962.150 | | E(HARM)=0.000 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=51.552 | | 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)=29.156 E(kin)=43.619 temperature=2.969 | | Etotal =38.112 grad(E)=0.244 E(BOND)=28.458 E(ANGL)=32.756 | | E(DIHE)=12.775 E(IMPR)=5.245 E(VDW )=57.270 E(ELEC)=45.240 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=9.741 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1953.823 E(kin)=7351.131 temperature=500.441 | | Etotal =-9304.954 grad(E)=35.223 E(BOND)=2309.508 E(ANGL)=2026.946 | | E(DIHE)=1526.203 E(IMPR)=164.892 E(VDW )=516.886 E(ELEC)=-15907.177 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=44.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=497.375 E(kin)=48.573 temperature=3.307 | | Etotal =492.370 grad(E)=0.617 E(BOND)=75.866 E(ANGL)=45.228 | | E(DIHE)=79.386 E(IMPR)=10.634 E(VDW )=114.221 E(ELEC)=300.398 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2248.784 E(kin)=7278.888 temperature=495.523 | | Etotal =-9527.672 grad(E)=35.429 E(BOND)=2314.061 E(ANGL)=2076.070 | | E(DIHE)=1471.297 E(IMPR)=157.355 E(VDW )=352.297 E(ELEC)=-15965.463 | | E(HARM)=0.000 E(CDIH)=21.613 E(NCS )=0.000 E(NOE )=45.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.068 E(kin)=7345.684 temperature=500.070 | | Etotal =-9576.752 grad(E)=35.052 E(BOND)=2277.753 E(ANGL)=1984.147 | | E(DIHE)=1483.525 E(IMPR)=153.119 E(VDW )=353.111 E(ELEC)=-15885.812 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=42.061 | | 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)=33.241 E(kin)=32.732 temperature=2.228 | | Etotal =45.086 grad(E)=0.202 E(BOND)=22.211 E(ANGL)=36.619 | | E(DIHE)=10.610 E(IMPR)=5.321 E(VDW )=30.186 E(ELEC)=38.316 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=6.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1962.224 E(kin)=7350.966 temperature=500.429 | | Etotal =-9313.190 grad(E)=35.218 E(BOND)=2308.545 E(ANGL)=2025.649 | | E(DIHE)=1524.910 E(IMPR)=164.535 E(VDW )=511.923 E(ELEC)=-15906.529 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=44.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=492.116 E(kin)=48.179 temperature=3.280 | | Etotal =487.149 grad(E)=0.610 E(BOND)=75.006 E(ANGL)=45.585 | | E(DIHE)=78.537 E(IMPR)=10.705 E(VDW )=116.047 E(ELEC)=295.909 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=8.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2270.223 E(kin)=7335.128 temperature=499.351 | | Etotal =-9605.351 grad(E)=34.966 E(BOND)=2230.778 E(ANGL)=2025.553 | | E(DIHE)=1478.589 E(IMPR)=157.964 E(VDW )=335.313 E(ELEC)=-15902.288 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=56.843 | | 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)=-2262.968 E(kin)=7347.518 temperature=500.195 | | Etotal =-9610.486 grad(E)=34.980 E(BOND)=2274.861 E(ANGL)=2023.868 | | E(DIHE)=1469.690 E(IMPR)=164.628 E(VDW )=387.504 E(ELEC)=-15988.023 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=44.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.136 E(kin)=43.056 temperature=2.931 | | Etotal =47.071 grad(E)=0.336 E(BOND)=33.312 E(ANGL)=30.493 | | E(DIHE)=9.634 E(IMPR)=5.923 E(VDW )=35.131 E(ELEC)=41.325 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=5.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1971.070 E(kin)=7350.865 temperature=500.423 | | Etotal =-9321.934 grad(E)=35.211 E(BOND)=2307.555 E(ANGL)=2025.597 | | E(DIHE)=1523.286 E(IMPR)=164.538 E(VDW )=508.264 E(ELEC)=-15908.926 | | E(HARM)=0.000 E(CDIH)=12.971 E(NCS )=0.000 E(NOE )=44.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=487.492 E(kin)=48.039 temperature=3.270 | | Etotal =482.621 grad(E)=0.605 E(BOND)=74.333 E(ANGL)=45.214 | | E(DIHE)=77.952 E(IMPR)=10.595 E(VDW )=116.400 E(ELEC)=291.936 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=7.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2344.296 E(kin)=7319.125 temperature=498.262 | | Etotal =-9663.421 grad(E)=34.994 E(BOND)=2252.944 E(ANGL)=2032.749 | | E(DIHE)=1449.797 E(IMPR)=170.912 E(VDW )=376.359 E(ELEC)=-16005.866 | | E(HARM)=0.000 E(CDIH)=17.706 E(NCS )=0.000 E(NOE )=41.978 | | 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)=-2240.297 E(kin)=7354.511 temperature=500.671 | | Etotal =-9594.808 grad(E)=34.975 E(BOND)=2273.193 E(ANGL)=2025.887 | | E(DIHE)=1456.224 E(IMPR)=171.481 E(VDW )=353.801 E(ELEC)=-15944.303 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=56.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.952 E(kin)=61.283 temperature=4.172 | | Etotal =90.877 grad(E)=0.280 E(BOND)=34.273 E(ANGL)=38.321 | | E(DIHE)=12.592 E(IMPR)=6.648 E(VDW )=17.814 E(ELEC)=49.051 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1978.762 E(kin)=7350.969 temperature=500.430 | | Etotal =-9329.731 grad(E)=35.204 E(BOND)=2306.573 E(ANGL)=2025.605 | | E(DIHE)=1521.370 E(IMPR)=164.736 E(VDW )=503.850 E(ELEC)=-15909.937 | | E(HARM)=0.000 E(CDIH)=12.969 E(NCS )=0.000 E(NOE )=45.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=482.688 E(kin)=48.472 temperature=3.300 | | Etotal =478.090 grad(E)=0.599 E(BOND)=73.715 E(ANGL)=45.032 | | E(DIHE)=77.667 E(IMPR)=10.566 E(VDW )=117.615 E(ELEC)=287.915 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=8.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2243.935 E(kin)=7335.585 temperature=499.382 | | Etotal =-9579.520 grad(E)=35.194 E(BOND)=2277.143 E(ANGL)=2008.058 | | E(DIHE)=1467.256 E(IMPR)=146.481 E(VDW )=376.963 E(ELEC)=-15905.527 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=45.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.540 E(kin)=7332.908 temperature=499.200 | | Etotal =-9620.447 grad(E)=34.910 E(BOND)=2265.283 E(ANGL)=1992.756 | | E(DIHE)=1463.274 E(IMPR)=157.615 E(VDW )=351.136 E(ELEC)=-15906.219 | | E(HARM)=0.000 E(CDIH)=11.289 E(NCS )=0.000 E(NOE )=44.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.566 E(kin)=45.632 temperature=3.106 | | Etotal =65.325 grad(E)=0.266 E(BOND)=38.682 E(ANGL)=31.229 | | E(DIHE)=6.330 E(IMPR)=6.451 E(VDW )=25.538 E(ELEC)=69.553 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=8.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1987.339 E(kin)=7350.467 temperature=500.395 | | Etotal =-9337.806 grad(E)=35.196 E(BOND)=2305.426 E(ANGL)=2024.692 | | E(DIHE)=1519.756 E(IMPR)=164.538 E(VDW )=499.608 E(ELEC)=-15909.834 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=45.084 | | 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 1800 steps ----------------------- | E(kin)+E(total)=478.714 E(kin)=48.486 temperature=3.301 | | Etotal =473.943 grad(E)=0.594 E(BOND)=73.284 E(ANGL)=45.031 | | E(DIHE)=77.181 E(IMPR)=10.539 E(VDW )=118.730 E(ELEC)=284.126 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=8.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2209.908 E(kin)=7320.947 temperature=498.386 | | Etotal =-9530.855 grad(E)=35.242 E(BOND)=2291.562 E(ANGL)=2001.681 | | E(DIHE)=1499.805 E(IMPR)=174.356 E(VDW )=421.360 E(ELEC)=-15973.377 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=45.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2276.074 E(kin)=7341.022 temperature=499.752 | | Etotal =-9617.095 grad(E)=34.861 E(BOND)=2272.572 E(ANGL)=2004.565 | | E(DIHE)=1480.224 E(IMPR)=164.676 E(VDW )=435.871 E(ELEC)=-16026.841 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=40.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.731 E(kin)=47.044 temperature=3.203 | | Etotal =62.360 grad(E)=0.413 E(BOND)=32.338 E(ANGL)=36.791 | | E(DIHE)=9.000 E(IMPR)=11.445 E(VDW )=27.854 E(ELEC)=49.599 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=9.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1995.143 E(kin)=7350.212 temperature=500.378 | | Etotal =-9345.354 grad(E)=35.187 E(BOND)=2304.538 E(ANGL)=2024.148 | | E(DIHE)=1518.687 E(IMPR)=164.542 E(VDW )=497.886 E(ELEC)=-15912.996 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=44.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=474.553 E(kin)=48.472 temperature=3.300 | | Etotal =469.795 grad(E)=0.593 E(BOND)=72.678 E(ANGL)=44.947 | | E(DIHE)=76.415 E(IMPR)=10.565 E(VDW )=117.659 E(ELEC)=281.020 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=8.252 | | 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 577942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2183.203 E(kin)=7366.174 temperature=501.465 | | Etotal =-9549.378 grad(E)=34.918 E(BOND)=2266.499 E(ANGL)=1970.546 | | E(DIHE)=1487.612 E(IMPR)=145.821 E(VDW )=312.006 E(ELEC)=-15782.201 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=35.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.751 E(kin)=7341.448 temperature=499.781 | | Etotal =-9534.199 grad(E)=34.942 E(BOND)=2281.297 E(ANGL)=2004.777 | | E(DIHE)=1497.282 E(IMPR)=150.470 E(VDW )=385.794 E(ELEC)=-15906.597 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=41.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.661 E(kin)=37.584 temperature=2.559 | | Etotal =42.811 grad(E)=0.317 E(BOND)=36.026 E(ANGL)=38.208 | | E(DIHE)=8.936 E(IMPR)=7.249 E(VDW )=23.999 E(ELEC)=49.918 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2000.343 E(kin)=7349.981 temperature=500.362 | | Etotal =-9350.324 grad(E)=35.180 E(BOND)=2303.926 E(ANGL)=2023.639 | | E(DIHE)=1518.124 E(IMPR)=164.172 E(VDW )=494.936 E(ELEC)=-15912.828 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=44.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=469.347 E(kin)=48.237 temperature=3.284 | | Etotal =464.609 grad(E)=0.588 E(BOND)=72.049 E(ANGL)=44.890 | | E(DIHE)=75.494 E(IMPR)=10.730 E(VDW )=117.544 E(ELEC)=277.418 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=8.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2147.243 E(kin)=7361.118 temperature=501.121 | | Etotal =-9508.361 grad(E)=34.617 E(BOND)=2282.656 E(ANGL)=2001.440 | | E(DIHE)=1496.805 E(IMPR)=175.093 E(VDW )=417.997 E(ELEC)=-15935.257 | | E(HARM)=0.000 E(CDIH)=13.495 E(NCS )=0.000 E(NOE )=39.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.533 E(kin)=7339.191 temperature=499.628 | | Etotal =-9514.724 grad(E)=34.999 E(BOND)=2293.955 E(ANGL)=1953.262 | | E(DIHE)=1491.088 E(IMPR)=156.909 E(VDW )=383.676 E(ELEC)=-15857.220 | | E(HARM)=0.000 E(CDIH)=11.343 E(NCS )=0.000 E(NOE )=52.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.990 E(kin)=50.148 temperature=3.414 | | Etotal =63.344 grad(E)=0.430 E(BOND)=36.104 E(ANGL)=46.221 | | E(DIHE)=8.893 E(IMPR)=10.022 E(VDW )=61.701 E(ELEC)=69.265 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2004.835 E(kin)=7349.705 temperature=500.344 | | Etotal =-9354.539 grad(E)=35.176 E(BOND)=2303.671 E(ANGL)=2021.834 | | E(DIHE)=1517.431 E(IMPR)=163.985 E(VDW )=492.083 E(ELEC)=-15911.402 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=45.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=464.156 E(kin)=48.317 temperature=3.289 | | Etotal =459.461 grad(E)=0.586 E(BOND)=71.371 E(ANGL)=46.281 | | E(DIHE)=74.656 E(IMPR)=10.774 E(VDW )=117.767 E(ELEC)=274.203 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=8.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2245.324 E(kin)=7401.939 temperature=503.900 | | Etotal =-9647.263 grad(E)=34.132 E(BOND)=2193.987 E(ANGL)=1991.657 | | E(DIHE)=1493.997 E(IMPR)=179.768 E(VDW )=323.401 E(ELEC)=-15896.303 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2239.183 E(kin)=7356.666 temperature=500.817 | | Etotal =-9595.849 grad(E)=34.887 E(BOND)=2273.227 E(ANGL)=1995.149 | | E(DIHE)=1492.190 E(IMPR)=175.728 E(VDW )=348.740 E(ELEC)=-15938.890 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=43.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.576 E(kin)=53.870 temperature=3.667 | | Etotal =59.417 grad(E)=0.334 E(BOND)=35.094 E(ANGL)=31.717 | | E(DIHE)=14.072 E(IMPR)=7.472 E(VDW )=24.498 E(ELEC)=24.976 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2010.694 E(kin)=7349.879 temperature=500.355 | | Etotal =-9360.572 grad(E)=35.169 E(BOND)=2302.910 E(ANGL)=2021.167 | | E(DIHE)=1516.800 E(IMPR)=164.279 E(VDW )=488.500 E(ELEC)=-15912.089 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=45.027 | | 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 2000 steps ----------------------- | E(kin)+E(total)=459.837 E(kin)=48.476 temperature=3.300 | | Etotal =455.340 grad(E)=0.582 E(BOND)=70.851 E(ANGL)=46.162 | | E(DIHE)=73.856 E(IMPR)=10.859 E(VDW )=118.483 E(ELEC)=270.817 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=8.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4928 SELRPN: 0 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.01754 0.03006 -0.03861 ang. mom. [amu A/ps] : 72557.03088 100469.67941 247179.15033 kin. ener. [Kcal/mol] : 0.79555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 577701 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)=-1136.830 E(kin)=7424.815 temperature=505.457 | | Etotal =-8561.645 grad(E)=33.735 E(BOND)=2157.894 E(ANGL)=2045.462 | | E(DIHE)=2489.995 E(IMPR)=251.676 E(VDW )=323.401 E(ELEC)=-15896.303 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=49.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1283.617 E(kin)=7405.067 temperature=504.112 | | Etotal =-8688.684 grad(E)=34.768 E(BOND)=2246.048 E(ANGL)=2058.794 | | E(DIHE)=2319.634 E(IMPR)=206.970 E(VDW )=340.767 E(ELEC)=-15919.830 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=44.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1129.064 E(kin)=7365.460 temperature=501.416 | | Etotal =-8494.524 grad(E)=35.403 E(BOND)=2286.571 E(ANGL)=2111.036 | | E(DIHE)=2373.882 E(IMPR)=223.753 E(VDW )=331.647 E(ELEC)=-15880.570 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=44.604 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.378 E(kin)=81.067 temperature=5.519 | | Etotal =124.151 grad(E)=0.755 E(BOND)=44.916 E(ANGL)=69.504 | | E(DIHE)=51.678 E(IMPR)=12.706 E(VDW )=26.468 E(ELEC)=47.068 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1280.952 E(kin)=7308.323 temperature=497.526 | | Etotal =-8589.275 grad(E)=35.587 E(BOND)=2252.313 E(ANGL)=2121.972 | | E(DIHE)=2311.530 E(IMPR)=201.125 E(VDW )=415.772 E(ELEC)=-15942.248 | | E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=35.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1325.762 E(kin)=7344.510 temperature=499.990 | | Etotal =-8670.272 grad(E)=35.159 E(BOND)=2274.722 E(ANGL)=2042.652 | | E(DIHE)=2312.694 E(IMPR)=202.046 E(VDW )=414.035 E(ELEC)=-15979.658 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=50.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.080 E(kin)=74.294 temperature=5.058 | | Etotal =84.454 grad(E)=0.760 E(BOND)=36.939 E(ANGL)=63.674 | | E(DIHE)=9.174 E(IMPR)=10.591 E(VDW )=39.680 E(ELEC)=34.961 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1227.413 E(kin)=7354.985 temperature=500.703 | | Etotal =-8582.398 grad(E)=35.281 E(BOND)=2280.647 E(ANGL)=2076.844 | | E(DIHE)=2343.288 E(IMPR)=212.900 E(VDW )=372.841 E(ELEC)=-15930.114 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=47.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.929 E(kin)=78.456 temperature=5.341 | | Etotal =137.821 grad(E)=0.767 E(BOND)=41.546 E(ANGL)=74.911 | | E(DIHE)=48.098 E(IMPR)=15.956 E(VDW )=53.240 E(ELEC)=64.602 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1304.465 E(kin)=7273.599 temperature=495.163 | | Etotal =-8578.064 grad(E)=35.572 E(BOND)=2251.842 E(ANGL)=2164.186 | | E(DIHE)=2328.895 E(IMPR)=221.050 E(VDW )=396.651 E(ELEC)=-16004.472 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=55.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1330.029 E(kin)=7347.770 temperature=500.212 | | Etotal =-8677.799 grad(E)=35.109 E(BOND)=2269.576 E(ANGL)=2060.699 | | E(DIHE)=2326.956 E(IMPR)=198.364 E(VDW )=411.243 E(ELEC)=-16007.629 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=50.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.272 E(kin)=58.951 temperature=4.013 | | Etotal =66.847 grad(E)=0.555 E(BOND)=43.421 E(ANGL)=58.270 | | E(DIHE)=11.339 E(IMPR)=8.428 E(VDW )=29.554 E(ELEC)=45.221 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1261.618 E(kin)=7352.580 temperature=500.539 | | Etotal =-8614.198 grad(E)=35.224 E(BOND)=2276.956 E(ANGL)=2071.463 | | E(DIHE)=2337.844 E(IMPR)=208.055 E(VDW )=385.642 E(ELEC)=-15955.953 | | E(HARM)=0.000 E(CDIH)=13.389 E(NCS )=0.000 E(NOE )=48.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.582 E(kin)=72.619 temperature=4.944 | | Etotal =127.182 grad(E)=0.708 E(BOND)=42.502 E(ANGL)=70.220 | | E(DIHE)=40.551 E(IMPR)=15.504 E(VDW )=50.085 E(ELEC)=69.276 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1406.331 E(kin)=7291.417 temperature=496.376 | | Etotal =-8697.747 grad(E)=35.301 E(BOND)=2255.721 E(ANGL)=2051.557 | | E(DIHE)=2311.259 E(IMPR)=195.726 E(VDW )=481.542 E(ELEC)=-16041.494 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=33.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1357.901 E(kin)=7357.849 temperature=500.898 | | Etotal =-8715.750 grad(E)=35.021 E(BOND)=2263.864 E(ANGL)=2067.623 | | E(DIHE)=2308.828 E(IMPR)=201.398 E(VDW )=422.776 E(ELEC)=-16043.200 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=48.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.590 E(kin)=47.220 temperature=3.215 | | Etotal =58.692 grad(E)=0.403 E(BOND)=34.892 E(ANGL)=53.638 | | E(DIHE)=5.630 E(IMPR)=9.040 E(VDW )=41.352 E(ELEC)=62.022 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1285.689 E(kin)=7353.897 temperature=500.629 | | Etotal =-8639.586 grad(E)=35.173 E(BOND)=2273.683 E(ANGL)=2070.503 | | E(DIHE)=2330.590 E(IMPR)=206.391 E(VDW )=394.925 E(ELEC)=-15977.764 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=48.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.235 E(kin)=67.215 temperature=4.576 | | Etotal =122.173 grad(E)=0.652 E(BOND)=41.126 E(ANGL)=66.484 | | E(DIHE)=37.404 E(IMPR)=14.457 E(VDW )=50.670 E(ELEC)=77.384 | | E(HARM)=0.000 E(CDIH)=3.998 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.02835 -0.00263 -0.02284 ang. mom. [amu A/ps] : 28463.75692 188239.29193 93391.24867 kin. ener. [Kcal/mol] : 0.39239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-1745.834 E(kin)=6860.516 temperature=467.041 | | Etotal =-8606.351 grad(E)=34.855 E(BOND)=2214.515 E(ANGL)=2105.870 | | E(DIHE)=2311.259 E(IMPR)=274.017 E(VDW )=481.542 E(ELEC)=-16041.494 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=33.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1913.093 E(kin)=6930.033 temperature=471.774 | | Etotal =-8843.126 grad(E)=35.131 E(BOND)=2235.403 E(ANGL)=2026.748 | | E(DIHE)=2290.683 E(IMPR)=256.427 E(VDW )=374.210 E(ELEC)=-16098.216 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=54.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.748 E(kin)=7000.221 temperature=476.552 | | Etotal =-8845.969 grad(E)=34.645 E(BOND)=2221.272 E(ANGL)=1957.164 | | E(DIHE)=2297.587 E(IMPR)=250.658 E(VDW )=410.899 E(ELEC)=-16038.184 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=44.699 | | 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)=64.050 E(kin)=44.436 temperature=3.025 | | Etotal =68.053 grad(E)=0.308 E(BOND)=38.408 E(ANGL)=49.386 | | E(DIHE)=14.100 E(IMPR)=8.609 E(VDW )=30.336 E(ELEC)=41.750 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2036.615 E(kin)=6979.402 temperature=475.135 | | Etotal =-9016.017 grad(E)=34.761 E(BOND)=2221.112 E(ANGL)=1961.706 | | E(DIHE)=2304.766 E(IMPR)=209.583 E(VDW )=340.597 E(ELEC)=-16115.867 | | E(HARM)=0.000 E(CDIH)=14.746 E(NCS )=0.000 E(NOE )=47.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.678 E(kin)=6993.837 temperature=476.117 | | Etotal =-8986.516 grad(E)=34.490 E(BOND)=2202.756 E(ANGL)=1967.856 | | E(DIHE)=2295.572 E(IMPR)=232.307 E(VDW )=386.141 E(ELEC)=-16129.202 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=45.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.706 E(kin)=39.850 temperature=2.713 | | Etotal =48.746 grad(E)=0.343 E(BOND)=41.790 E(ANGL)=33.756 | | E(DIHE)=7.259 E(IMPR)=9.962 E(VDW )=23.540 E(ELEC)=42.284 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=3.328 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1919.213 E(kin)=6997.029 temperature=476.335 | | Etotal =-8916.243 grad(E)=34.568 E(BOND)=2212.014 E(ANGL)=1962.510 | | E(DIHE)=2296.580 E(IMPR)=241.483 E(VDW )=398.520 E(ELEC)=-16083.693 | | E(HARM)=0.000 E(CDIH)=11.203 E(NCS )=0.000 E(NOE )=45.141 | | 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 100 steps ----------------------- | E(kin)+E(total)=89.725 E(kin)=42.325 temperature=2.881 | | Etotal =91.880 grad(E)=0.335 E(BOND)=41.189 E(ANGL)=42.636 | | E(DIHE)=11.259 E(IMPR)=13.072 E(VDW )=29.840 E(ELEC)=61.940 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1978.577 E(kin)=7054.165 temperature=480.224 | | Etotal =-9032.742 grad(E)=34.511 E(BOND)=2198.716 E(ANGL)=1913.583 | | E(DIHE)=2310.170 E(IMPR)=246.311 E(VDW )=300.106 E(ELEC)=-16063.519 | | E(HARM)=0.000 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=44.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.854 E(kin)=6972.569 temperature=474.669 | | Etotal =-9002.423 grad(E)=34.393 E(BOND)=2201.928 E(ANGL)=1929.570 | | E(DIHE)=2321.110 E(IMPR)=221.965 E(VDW )=367.711 E(ELEC)=-16107.927 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=51.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.745 E(kin)=57.056 temperature=3.884 | | Etotal =68.285 grad(E)=0.447 E(BOND)=40.330 E(ANGL)=49.140 | | E(DIHE)=9.694 E(IMPR)=7.671 E(VDW )=22.189 E(ELEC)=35.897 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=7.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1956.093 E(kin)=6988.876 temperature=475.780 | | Etotal =-8944.969 grad(E)=34.509 E(BOND)=2208.652 E(ANGL)=1951.530 | | E(DIHE)=2304.756 E(IMPR)=234.977 E(VDW )=388.250 E(ELEC)=-16091.771 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=47.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.670 E(kin)=49.116 temperature=3.344 | | Etotal =93.983 grad(E)=0.385 E(BOND)=41.180 E(ANGL)=47.517 | | E(DIHE)=15.797 E(IMPR)=14.771 E(VDW )=31.124 E(ELEC)=55.837 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=6.283 | | 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 579903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2054.575 E(kin)=7001.259 temperature=476.623 | | Etotal =-9055.834 grad(E)=34.200 E(BOND)=2257.627 E(ANGL)=1926.600 | | E(DIHE)=2352.243 E(IMPR)=238.454 E(VDW )=433.541 E(ELEC)=-16322.773 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=45.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2016.277 E(kin)=6984.583 temperature=475.487 | | Etotal =-9000.861 grad(E)=34.379 E(BOND)=2200.464 E(ANGL)=1942.496 | | E(DIHE)=2325.860 E(IMPR)=241.972 E(VDW )=366.841 E(ELEC)=-16134.656 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=43.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.499 E(kin)=61.433 temperature=4.182 | | Etotal =72.367 grad(E)=0.523 E(BOND)=41.167 E(ANGL)=47.790 | | E(DIHE)=18.767 E(IMPR)=6.369 E(VDW )=57.800 E(ELEC)=68.036 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1971.139 E(kin)=6987.803 temperature=475.706 | | Etotal =-8958.942 grad(E)=34.477 E(BOND)=2206.605 E(ANGL)=1949.272 | | E(DIHE)=2310.032 E(IMPR)=236.726 E(VDW )=382.898 E(ELEC)=-16102.492 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=46.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.227 E(kin)=52.500 temperature=3.574 | | Etotal =92.301 grad(E)=0.427 E(BOND)=41.329 E(ANGL)=47.746 | | E(DIHE)=18.940 E(IMPR)=13.526 E(VDW )=40.591 E(ELEC)=61.971 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=6.911 | | E(COUP)=0.000 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] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.00066 0.03798 0.06156 ang. mom. [amu A/ps] : 1753.59033 105743.06885 166070.00683 kin. ener. [Kcal/mol] : 1.54070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-2207.363 E(kin)=6735.024 temperature=458.498 | | Etotal =-8942.388 grad(E)=33.851 E(BOND)=2222.523 E(ANGL)=1979.769 | | E(DIHE)=2352.243 E(IMPR)=333.835 E(VDW )=433.541 E(ELEC)=-16322.773 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=45.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2701.557 E(kin)=6602.263 temperature=449.460 | | Etotal =-9303.819 grad(E)=33.177 E(BOND)=2166.200 E(ANGL)=1894.908 | | E(DIHE)=2334.250 E(IMPR)=264.601 E(VDW )=413.033 E(ELEC)=-16431.356 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=33.970 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2540.278 E(kin)=6667.776 temperature=453.920 | | Etotal =-9208.054 grad(E)=33.620 E(BOND)=2143.078 E(ANGL)=1915.887 | | E(DIHE)=2330.797 E(IMPR)=289.547 E(VDW )=383.934 E(ELEC)=-16335.623 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=52.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.453 E(kin)=58.651 temperature=3.993 | | Etotal =113.877 grad(E)=0.278 E(BOND)=34.285 E(ANGL)=29.008 | | E(DIHE)=15.976 E(IMPR)=21.080 E(VDW )=21.921 E(ELEC)=46.806 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=9.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2790.620 E(kin)=6636.996 temperature=451.825 | | Etotal =-9427.616 grad(E)=33.295 E(BOND)=2144.951 E(ANGL)=1859.900 | | E(DIHE)=2307.528 E(IMPR)=239.872 E(VDW )=399.297 E(ELEC)=-16440.461 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=49.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2740.212 E(kin)=6622.416 temperature=450.832 | | Etotal =-9362.628 grad(E)=33.319 E(BOND)=2110.379 E(ANGL)=1864.362 | | E(DIHE)=2308.659 E(IMPR)=254.279 E(VDW )=394.747 E(ELEC)=-16357.137 | | E(HARM)=0.000 E(CDIH)=13.045 E(NCS )=0.000 E(NOE )=49.039 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.390 E(kin)=27.088 temperature=1.844 | | Etotal =47.207 grad(E)=0.149 E(BOND)=42.307 E(ANGL)=30.019 | | E(DIHE)=7.947 E(IMPR)=6.685 E(VDW )=20.613 E(ELEC)=39.652 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2640.245 E(kin)=6645.096 temperature=452.376 | | Etotal =-9285.341 grad(E)=33.470 E(BOND)=2126.728 E(ANGL)=1890.124 | | E(DIHE)=2319.728 E(IMPR)=271.913 E(VDW )=389.341 E(ELEC)=-16346.380 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=50.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.611 E(kin)=51.002 temperature=3.472 | | Etotal =116.497 grad(E)=0.269 E(BOND)=41.833 E(ANGL)=39.180 | | E(DIHE)=16.784 E(IMPR)=23.568 E(VDW )=21.954 E(ELEC)=44.691 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=7.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2878.901 E(kin)=6614.325 temperature=450.281 | | Etotal =-9493.226 grad(E)=33.095 E(BOND)=2079.851 E(ANGL)=1834.279 | | E(DIHE)=2276.588 E(IMPR)=276.772 E(VDW )=438.036 E(ELEC)=-16444.333 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=38.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.052 E(kin)=6620.854 temperature=450.726 | | Etotal =-9491.906 grad(E)=33.142 E(BOND)=2094.757 E(ANGL)=1840.137 | | E(DIHE)=2313.853 E(IMPR)=262.566 E(VDW )=429.200 E(ELEC)=-16487.883 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=43.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.508 E(kin)=32.791 temperature=2.232 | | Etotal =33.227 grad(E)=0.125 E(BOND)=36.587 E(ANGL)=20.669 | | E(DIHE)=16.688 E(IMPR)=7.626 E(VDW )=14.357 E(ELEC)=43.329 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=4.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2717.180 E(kin)=6637.015 temperature=451.826 | | Etotal =-9354.196 grad(E)=33.360 E(BOND)=2116.071 E(ANGL)=1873.462 | | E(DIHE)=2317.769 E(IMPR)=268.797 E(VDW )=402.627 E(ELEC)=-16393.548 | | E(HARM)=0.000 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=48.275 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.185 E(kin)=47.151 temperature=3.210 | | Etotal =137.469 grad(E)=0.278 E(BOND)=42.895 E(ANGL)=41.485 | | E(DIHE)=16.980 E(IMPR)=20.226 E(VDW )=27.259 E(ELEC)=80.043 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=7.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3057.349 E(kin)=6557.757 temperature=446.430 | | Etotal =-9615.105 grad(E)=32.693 E(BOND)=2027.066 E(ANGL)=1783.072 | | E(DIHE)=2310.743 E(IMPR)=255.727 E(VDW )=518.457 E(ELEC)=-16561.737 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=43.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2982.746 E(kin)=6629.983 temperature=451.347 | | Etotal =-9612.729 grad(E)=32.959 E(BOND)=2088.909 E(ANGL)=1796.182 | | E(DIHE)=2298.800 E(IMPR)=249.313 E(VDW )=508.856 E(ELEC)=-16609.308 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=44.244 | | 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)=84.764 E(kin)=44.538 temperature=3.032 | | Etotal =87.947 grad(E)=0.194 E(BOND)=37.878 E(ANGL)=23.583 | | E(DIHE)=13.910 E(IMPR)=13.523 E(VDW )=25.708 E(ELEC)=87.902 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2783.572 E(kin)=6635.257 temperature=451.706 | | Etotal =-9418.829 grad(E)=33.260 E(BOND)=2109.280 E(ANGL)=1854.142 | | E(DIHE)=2313.027 E(IMPR)=263.926 E(VDW )=429.184 E(ELEC)=-16447.488 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=47.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.408 E(kin)=46.611 temperature=3.173 | | Etotal =169.232 grad(E)=0.312 E(BOND)=43.325 E(ANGL)=50.494 | | E(DIHE)=18.223 E(IMPR)=20.585 E(VDW )=53.277 E(ELEC)=124.360 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=7.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.03675 -0.02212 -0.01378 ang. mom. [amu A/ps] : 378558.87069 10433.06810-100439.99646 kin. ener. [Kcal/mol] : 0.59774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-3191.897 E(kin)=6306.307 temperature=429.312 | | Etotal =-9498.204 grad(E)=32.412 E(BOND)=1993.354 E(ANGL)=1831.395 | | E(DIHE)=2310.743 E(IMPR)=358.018 E(VDW )=518.457 E(ELEC)=-16561.737 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=43.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3626.857 E(kin)=6378.720 temperature=434.242 | | Etotal =-10005.577 grad(E)=31.494 E(BOND)=1968.975 E(ANGL)=1701.631 | | E(DIHE)=2285.627 E(IMPR)=274.918 E(VDW )=524.900 E(ELEC)=-16801.415 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=31.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3432.952 E(kin)=6297.975 temperature=428.745 | | Etotal =-9730.928 grad(E)=32.178 E(BOND)=2050.139 E(ANGL)=1753.374 | | E(DIHE)=2293.992 E(IMPR)=288.695 E(VDW )=519.935 E(ELEC)=-16692.430 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=43.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.471 E(kin)=43.865 temperature=2.986 | | Etotal =118.896 grad(E)=0.307 E(BOND)=46.413 E(ANGL)=33.244 | | E(DIHE)=12.978 E(IMPR)=19.765 E(VDW )=16.684 E(ELEC)=56.920 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3636.563 E(kin)=6255.878 temperature=425.879 | | Etotal =-9892.441 grad(E)=31.884 E(BOND)=2008.107 E(ANGL)=1788.432 | | E(DIHE)=2305.138 E(IMPR)=260.049 E(VDW )=540.699 E(ELEC)=-16852.085 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=44.365 | | 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)=-3634.343 E(kin)=6241.657 temperature=424.911 | | Etotal =-9876.000 grad(E)=31.942 E(BOND)=2022.326 E(ANGL)=1740.355 | | E(DIHE)=2298.087 E(IMPR)=278.724 E(VDW )=504.875 E(ELEC)=-16776.524 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=43.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.943 E(kin)=38.558 temperature=2.625 | | Etotal =39.397 grad(E)=0.230 E(BOND)=36.423 E(ANGL)=32.331 | | E(DIHE)=8.672 E(IMPR)=11.943 E(VDW )=33.746 E(ELEC)=48.952 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=6.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3533.648 E(kin)=6269.816 temperature=426.828 | | Etotal =-9803.464 grad(E)=32.060 E(BOND)=2036.233 E(ANGL)=1746.864 | | E(DIHE)=2296.039 E(IMPR)=283.710 E(VDW )=512.405 E(ELEC)=-16734.477 | | E(HARM)=0.000 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=43.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.050 E(kin)=49.983 temperature=3.403 | | Etotal =114.480 grad(E)=0.296 E(BOND)=43.975 E(ANGL)=33.431 | | E(DIHE)=11.225 E(IMPR)=17.074 E(VDW )=27.664 E(ELEC)=67.721 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3853.680 E(kin)=6175.778 temperature=420.427 | | Etotal =-10029.458 grad(E)=31.903 E(BOND)=2042.941 E(ANGL)=1715.271 | | E(DIHE)=2310.359 E(IMPR)=268.480 E(VDW )=519.918 E(ELEC)=-16933.014 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=35.954 | | 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)=-3769.021 E(kin)=6269.281 temperature=426.792 | | Etotal =-10038.302 grad(E)=31.698 E(BOND)=2001.066 E(ANGL)=1707.678 | | E(DIHE)=2303.501 E(IMPR)=263.550 E(VDW )=537.768 E(ELEC)=-16909.424 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=47.146 | | 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)=61.210 E(kin)=36.713 temperature=2.499 | | Etotal =58.364 grad(E)=0.254 E(BOND)=34.582 E(ANGL)=29.986 | | E(DIHE)=6.002 E(IMPR)=7.754 E(VDW )=22.329 E(ELEC)=26.968 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=7.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3612.105 E(kin)=6269.638 temperature=426.816 | | Etotal =-9881.743 grad(E)=31.939 E(BOND)=2024.511 E(ANGL)=1733.802 | | E(DIHE)=2298.527 E(IMPR)=276.990 E(VDW )=520.859 E(ELEC)=-16792.793 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=44.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.697 E(kin)=45.988 temperature=3.131 | | Etotal =148.754 grad(E)=0.330 E(BOND)=44.302 E(ANGL)=37.229 | | E(DIHE)=10.411 E(IMPR)=17.456 E(VDW )=28.624 E(ELEC)=100.505 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=6.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3812.251 E(kin)=6257.536 temperature=425.992 | | Etotal =-10069.787 grad(E)=31.388 E(BOND)=1983.532 E(ANGL)=1752.400 | | E(DIHE)=2311.630 E(IMPR)=292.873 E(VDW )=488.299 E(ELEC)=-16959.892 | | E(HARM)=0.000 E(CDIH)=12.013 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3746.654 E(kin)=6238.516 temperature=424.697 | | Etotal =-9985.170 grad(E)=31.692 E(BOND)=2006.226 E(ANGL)=1746.826 | | E(DIHE)=2307.007 E(IMPR)=288.513 E(VDW )=531.068 E(ELEC)=-16922.558 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=46.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.874 E(kin)=54.470 temperature=3.708 | | Etotal =62.307 grad(E)=0.352 E(BOND)=31.871 E(ANGL)=30.043 | | E(DIHE)=7.084 E(IMPR)=9.529 E(VDW )=27.144 E(ELEC)=29.208 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=8.640 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3645.743 E(kin)=6261.857 temperature=426.287 | | Etotal =-9907.600 grad(E)=31.878 E(BOND)=2019.939 E(ANGL)=1737.058 | | E(DIHE)=2300.647 E(IMPR)=279.870 E(VDW )=523.411 E(ELEC)=-16825.234 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=45.362 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.104 E(kin)=50.095 temperature=3.410 | | Etotal =139.901 grad(E)=0.352 E(BOND)=42.292 E(ANGL)=36.013 | | E(DIHE)=10.359 E(IMPR)=16.617 E(VDW )=28.605 E(ELEC)=104.626 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.01932 -0.00207 -0.02518 ang. mom. [amu A/ps] : -74436.56930 55673.53758-107704.50099 kin. ener. [Kcal/mol] : 0.29782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-4021.975 E(kin)=5912.608 temperature=402.511 | | Etotal =-9934.583 grad(E)=31.188 E(BOND)=1952.032 E(ANGL)=1801.956 | | E(DIHE)=2311.630 E(IMPR)=410.022 E(VDW )=488.299 E(ELEC)=-16959.892 | | E(HARM)=0.000 E(CDIH)=12.013 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 | ------------------------------------------------------------------------------- NBONDS: found 593548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4473.730 E(kin)=5891.313 temperature=401.061 | | Etotal =-10365.044 grad(E)=30.813 E(BOND)=1946.528 E(ANGL)=1598.493 | | E(DIHE)=2307.425 E(IMPR)=296.441 E(VDW )=567.267 E(ELEC)=-17133.727 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=38.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4294.324 E(kin)=5931.157 temperature=403.774 | | Etotal =-10225.482 grad(E)=30.911 E(BOND)=1950.077 E(ANGL)=1659.076 | | E(DIHE)=2312.848 E(IMPR)=326.370 E(VDW )=532.205 E(ELEC)=-17058.432 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=43.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.164 E(kin)=41.648 temperature=2.835 | | Etotal =113.336 grad(E)=0.299 E(BOND)=36.132 E(ANGL)=54.021 | | E(DIHE)=13.695 E(IMPR)=25.442 E(VDW )=19.195 E(ELEC)=41.523 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=4.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4486.521 E(kin)=5888.703 temperature=400.883 | | Etotal =-10375.225 grad(E)=30.822 E(BOND)=1925.039 E(ANGL)=1636.439 | | E(DIHE)=2305.707 E(IMPR)=308.280 E(VDW )=557.866 E(ELEC)=-17168.116 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=50.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4519.939 E(kin)=5877.757 temperature=400.138 | | Etotal =-10397.696 grad(E)=30.586 E(BOND)=1918.692 E(ANGL)=1600.423 | | E(DIHE)=2309.893 E(IMPR)=294.476 E(VDW )=543.691 E(ELEC)=-17117.617 | | E(HARM)=0.000 E(CDIH)=9.431 E(NCS )=0.000 E(NOE )=43.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.997 E(kin)=32.043 temperature=2.181 | | Etotal =34.935 grad(E)=0.197 E(BOND)=40.457 E(ANGL)=27.012 | | E(DIHE)=8.705 E(IMPR)=10.193 E(VDW )=27.086 E(ELEC)=34.050 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4407.132 E(kin)=5904.457 temperature=401.956 | | Etotal =-10311.589 grad(E)=30.749 E(BOND)=1934.385 E(ANGL)=1629.750 | | E(DIHE)=2311.370 E(IMPR)=310.423 E(VDW )=537.948 E(ELEC)=-17088.025 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=43.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.420 E(kin)=45.755 temperature=3.115 | | Etotal =120.197 grad(E)=0.301 E(BOND)=41.441 E(ANGL)=51.808 | | E(DIHE)=11.570 E(IMPR)=25.098 E(VDW )=24.167 E(ELEC)=48.140 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4618.275 E(kin)=5870.456 temperature=399.641 | | Etotal =-10488.730 grad(E)=30.542 E(BOND)=1921.174 E(ANGL)=1586.046 | | E(DIHE)=2294.038 E(IMPR)=285.687 E(VDW )=533.556 E(ELEC)=-17165.963 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=48.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4565.975 E(kin)=5890.712 temperature=401.020 | | Etotal =-10456.687 grad(E)=30.536 E(BOND)=1916.504 E(ANGL)=1606.891 | | E(DIHE)=2306.011 E(IMPR)=289.914 E(VDW )=528.373 E(ELEC)=-17160.610 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=47.551 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.875 E(kin)=29.211 temperature=1.989 | | Etotal =44.024 grad(E)=0.155 E(BOND)=37.613 E(ANGL)=23.889 | | E(DIHE)=10.758 E(IMPR)=9.245 E(VDW )=28.369 E(ELEC)=37.895 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=4.893 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4460.079 E(kin)=5899.875 temperature=401.644 | | Etotal =-10359.955 grad(E)=30.678 E(BOND)=1928.425 E(ANGL)=1622.130 | | E(DIHE)=2309.584 E(IMPR)=303.587 E(VDW )=534.756 E(ELEC)=-17112.220 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=44.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.932 E(kin)=41.498 temperature=2.825 | | Etotal =122.295 grad(E)=0.280 E(BOND)=41.080 E(ANGL)=45.779 | | E(DIHE)=11.585 E(IMPR)=23.278 E(VDW )=26.039 E(ELEC)=56.520 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=6.208 | | 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 595003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4580.597 E(kin)=5856.852 temperature=398.715 | | Etotal =-10437.449 grad(E)=30.727 E(BOND)=1945.247 E(ANGL)=1574.891 | | E(DIHE)=2321.450 E(IMPR)=278.458 E(VDW )=637.277 E(ELEC)=-17250.266 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=49.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4609.034 E(kin)=5871.406 temperature=399.706 | | Etotal =-10480.440 grad(E)=30.531 E(BOND)=1917.620 E(ANGL)=1592.089 | | E(DIHE)=2304.486 E(IMPR)=283.831 E(VDW )=630.029 E(ELEC)=-17265.362 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=48.735 | | 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)=17.695 E(kin)=28.687 temperature=1.953 | | Etotal =33.646 grad(E)=0.200 E(BOND)=34.624 E(ANGL)=26.211 | | E(DIHE)=11.971 E(IMPR)=9.232 E(VDW )=31.486 E(ELEC)=56.380 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4497.318 E(kin)=5892.758 temperature=401.159 | | Etotal =-10390.076 grad(E)=30.641 E(BOND)=1925.723 E(ANGL)=1614.620 | | E(DIHE)=2308.309 E(IMPR)=298.648 E(VDW )=558.574 E(ELEC)=-17150.505 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=45.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.859 E(kin)=40.611 temperature=2.765 | | Etotal =119.256 grad(E)=0.270 E(BOND)=39.840 E(ANGL)=43.735 | | E(DIHE)=11.889 E(IMPR)=22.381 E(VDW )=49.581 E(ELEC)=87.108 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.01803 0.05766 0.02624 ang. mom. [amu A/ps] : 171676.83199 280718.69475 157961.81199 kin. ener. [Kcal/mol] : 1.27740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-4738.912 E(kin)=5577.140 temperature=379.673 | | Etotal =-10316.052 grad(E)=30.550 E(BOND)=1912.438 E(ANGL)=1617.715 | | E(DIHE)=2321.450 E(IMPR)=389.841 E(VDW )=637.277 E(ELEC)=-17250.266 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=49.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5279.480 E(kin)=5507.974 temperature=374.965 | | Etotal =-10787.454 grad(E)=29.937 E(BOND)=1875.806 E(ANGL)=1500.182 | | E(DIHE)=2319.278 E(IMPR)=276.045 E(VDW )=563.797 E(ELEC)=-17372.974 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=44.174 | | 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)=-5079.771 E(kin)=5573.729 temperature=379.441 | | Etotal =-10653.499 grad(E)=30.062 E(BOND)=1863.306 E(ANGL)=1546.739 | | E(DIHE)=2321.720 E(IMPR)=321.744 E(VDW )=572.756 E(ELEC)=-17333.815 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=47.510 | | 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)=182.192 E(kin)=47.679 temperature=3.246 | | Etotal =158.940 grad(E)=0.307 E(BOND)=37.847 E(ANGL)=36.077 | | E(DIHE)=8.998 E(IMPR)=25.672 E(VDW )=18.242 E(ELEC)=75.916 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=9.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5330.158 E(kin)=5548.290 temperature=377.709 | | Etotal =-10878.448 grad(E)=29.666 E(BOND)=1879.500 E(ANGL)=1468.331 | | E(DIHE)=2296.164 E(IMPR)=290.851 E(VDW )=576.940 E(ELEC)=-17443.940 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=45.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.818 E(kin)=5515.200 temperature=375.457 | | Etotal =-10802.017 grad(E)=29.877 E(BOND)=1852.334 E(ANGL)=1501.512 | | E(DIHE)=2312.986 E(IMPR)=278.597 E(VDW )=620.458 E(ELEC)=-17422.185 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=46.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.518 E(kin)=34.880 temperature=2.375 | | Etotal =41.077 grad(E)=0.284 E(BOND)=34.493 E(ANGL)=23.865 | | E(DIHE)=8.134 E(IMPR)=14.126 E(VDW )=47.118 E(ELEC)=46.305 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5183.294 E(kin)=5544.464 temperature=377.449 | | Etotal =-10727.758 grad(E)=29.969 E(BOND)=1857.820 E(ANGL)=1524.125 | | E(DIHE)=2317.353 E(IMPR)=300.170 E(VDW )=596.607 E(ELEC)=-17378.000 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=47.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.634 E(kin)=51.004 temperature=3.472 | | Etotal =137.800 grad(E)=0.310 E(BOND)=36.622 E(ANGL)=38.038 | | E(DIHE)=9.625 E(IMPR)=29.912 E(VDW )=42.957 E(ELEC)=76.851 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5453.276 E(kin)=5554.113 temperature=378.106 | | Etotal =-11007.389 grad(E)=29.405 E(BOND)=1854.580 E(ANGL)=1416.535 | | E(DIHE)=2305.534 E(IMPR)=269.100 E(VDW )=605.781 E(ELEC)=-17506.635 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=42.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5377.990 E(kin)=5523.194 temperature=376.001 | | Etotal =-10901.185 grad(E)=29.777 E(BOND)=1846.592 E(ANGL)=1493.021 | | E(DIHE)=2300.755 E(IMPR)=274.352 E(VDW )=595.697 E(ELEC)=-17463.777 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=44.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.582 E(kin)=36.740 temperature=2.501 | | Etotal =61.942 grad(E)=0.319 E(BOND)=37.613 E(ANGL)=30.525 | | E(DIHE)=12.073 E(IMPR)=10.170 E(VDW )=14.528 E(ELEC)=42.347 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5248.193 E(kin)=5537.374 temperature=376.966 | | Etotal =-10785.567 grad(E)=29.905 E(BOND)=1854.077 E(ANGL)=1513.757 | | E(DIHE)=2311.820 E(IMPR)=291.564 E(VDW )=596.304 E(ELEC)=-17406.592 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=46.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.548 E(kin)=47.799 temperature=3.254 | | Etotal =143.603 grad(E)=0.326 E(BOND)=37.333 E(ANGL)=38.603 | | E(DIHE)=13.098 E(IMPR)=27.912 E(VDW )=36.066 E(ELEC)=78.550 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=6.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5411.338 E(kin)=5539.598 temperature=377.118 | | Etotal =-10950.936 grad(E)=29.543 E(BOND)=1809.294 E(ANGL)=1525.030 | | E(DIHE)=2292.667 E(IMPR)=291.766 E(VDW )=622.008 E(ELEC)=-17555.133 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=49.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5459.613 E(kin)=5503.270 temperature=374.644 | | Etotal =-10962.883 grad(E)=29.691 E(BOND)=1839.279 E(ANGL)=1508.315 | | E(DIHE)=2298.070 E(IMPR)=274.416 E(VDW )=624.439 E(ELEC)=-17561.747 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=46.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.076 E(kin)=37.323 temperature=2.541 | | Etotal =48.413 grad(E)=0.237 E(BOND)=35.538 E(ANGL)=30.027 | | E(DIHE)=10.476 E(IMPR)=9.327 E(VDW )=17.198 E(ELEC)=40.372 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5301.048 E(kin)=5528.848 temperature=376.386 | | Etotal =-10829.896 grad(E)=29.851 E(BOND)=1850.378 E(ANGL)=1512.397 | | E(DIHE)=2308.383 E(IMPR)=287.277 E(VDW )=603.338 E(ELEC)=-17445.381 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=46.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.768 E(kin)=47.748 temperature=3.251 | | Etotal =148.147 grad(E)=0.320 E(BOND)=37.445 E(ANGL)=36.723 | | E(DIHE)=13.840 E(IMPR)=25.714 E(VDW )=34.611 E(ELEC)=97.718 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=5.731 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.02110 -0.04651 0.01341 ang. mom. [amu A/ps] : 148938.13935-193931.81957-221983.08817 kin. ener. [Kcal/mol] : 0.82114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-5751.864 E(kin)=5062.868 temperature=344.663 | | Etotal =-10814.732 grad(E)=29.499 E(BOND)=1782.856 E(ANGL)=1570.965 | | E(DIHE)=2292.667 E(IMPR)=408.473 E(VDW )=622.008 E(ELEC)=-17555.133 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=49.692 | | 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 599787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6128.501 E(kin)=5247.934 temperature=357.262 | | Etotal =-11376.434 grad(E)=28.359 E(BOND)=1750.340 E(ANGL)=1429.630 | | E(DIHE)=2305.375 E(IMPR)=292.975 E(VDW )=607.380 E(ELEC)=-17808.670 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=41.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5928.639 E(kin)=5190.681 temperature=353.364 | | Etotal =-11119.320 grad(E)=29.119 E(BOND)=1792.427 E(ANGL)=1491.528 | | E(DIHE)=2294.871 E(IMPR)=307.118 E(VDW )=591.000 E(ELEC)=-17653.161 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=49.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.579 E(kin)=47.793 temperature=3.254 | | Etotal =137.810 grad(E)=0.338 E(BOND)=47.222 E(ANGL)=35.481 | | E(DIHE)=8.204 E(IMPR)=31.546 E(VDW )=23.961 E(ELEC)=78.882 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=2.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6321.067 E(kin)=5095.897 temperature=346.912 | | Etotal =-11416.964 grad(E)=29.041 E(BOND)=1837.103 E(ANGL)=1452.474 | | E(DIHE)=2302.642 E(IMPR)=266.304 E(VDW )=669.477 E(ELEC)=-18001.010 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=48.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6234.971 E(kin)=5163.210 temperature=351.494 | | Etotal =-11398.181 grad(E)=28.724 E(BOND)=1760.517 E(ANGL)=1435.807 | | E(DIHE)=2303.388 E(IMPR)=279.756 E(VDW )=618.850 E(ELEC)=-17854.062 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=48.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.227 E(kin)=37.078 temperature=2.524 | | Etotal =68.893 grad(E)=0.243 E(BOND)=40.849 E(ANGL)=28.057 | | E(DIHE)=7.149 E(IMPR)=10.439 E(VDW )=19.675 E(ELEC)=59.157 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=6.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6081.805 E(kin)=5176.945 temperature=352.429 | | Etotal =-11258.750 grad(E)=28.921 E(BOND)=1776.472 E(ANGL)=1463.668 | | E(DIHE)=2299.129 E(IMPR)=293.437 E(VDW )=604.925 E(ELEC)=-17753.611 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=48.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.473 E(kin)=44.924 temperature=3.058 | | Etotal =176.946 grad(E)=0.355 E(BOND)=46.945 E(ANGL)=42.418 | | E(DIHE)=8.794 E(IMPR)=27.189 E(VDW )=25.971 E(ELEC)=122.276 | | E(HARM)=0.000 E(CDIH)=3.086 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 600538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6292.535 E(kin)=5147.998 temperature=350.459 | | Etotal =-11440.533 grad(E)=28.622 E(BOND)=1753.502 E(ANGL)=1454.285 | | E(DIHE)=2304.915 E(IMPR)=288.481 E(VDW )=693.921 E(ELEC)=-17983.509 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=43.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6312.520 E(kin)=5138.113 temperature=349.786 | | Etotal =-11450.633 grad(E)=28.595 E(BOND)=1759.668 E(ANGL)=1442.025 | | E(DIHE)=2310.554 E(IMPR)=269.196 E(VDW )=712.929 E(ELEC)=-17999.924 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=46.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.281 E(kin)=35.411 temperature=2.411 | | Etotal =36.582 grad(E)=0.157 E(BOND)=34.912 E(ANGL)=23.848 | | E(DIHE)=6.822 E(IMPR)=6.399 E(VDW )=24.969 E(ELEC)=29.356 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6158.710 E(kin)=5164.001 temperature=351.548 | | Etotal =-11322.711 grad(E)=28.813 E(BOND)=1770.871 E(ANGL)=1456.453 | | E(DIHE)=2302.937 E(IMPR)=285.357 E(VDW )=640.927 E(ELEC)=-17835.716 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=48.146 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.361 E(kin)=45.809 temperature=3.119 | | Etotal =171.760 grad(E)=0.340 E(BOND)=44.026 E(ANGL)=38.642 | | E(DIHE)=9.802 E(IMPR)=25.240 E(VDW )=57.006 E(ELEC)=154.068 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6299.656 E(kin)=5090.043 temperature=346.513 | | Etotal =-11389.700 grad(E)=29.004 E(BOND)=1824.503 E(ANGL)=1437.412 | | E(DIHE)=2319.378 E(IMPR)=307.702 E(VDW )=784.164 E(ELEC)=-18107.279 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=39.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6291.233 E(kin)=5141.371 temperature=350.008 | | Etotal =-11432.604 grad(E)=28.621 E(BOND)=1771.422 E(ANGL)=1419.006 | | E(DIHE)=2319.122 E(IMPR)=284.351 E(VDW )=720.361 E(ELEC)=-17997.738 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=44.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.299 E(kin)=30.788 temperature=2.096 | | Etotal =33.154 grad(E)=0.193 E(BOND)=34.430 E(ANGL)=16.503 | | E(DIHE)=11.158 E(IMPR)=11.853 E(VDW )=23.939 E(ELEC)=52.761 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=5.839 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6191.841 E(kin)=5158.344 temperature=351.163 | | Etotal =-11350.184 grad(E)=28.765 E(BOND)=1771.008 E(ANGL)=1447.092 | | E(DIHE)=2306.983 E(IMPR)=285.105 E(VDW )=660.785 E(ELEC)=-17876.221 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=47.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.670 E(kin)=43.668 temperature=2.973 | | Etotal =157.051 grad(E)=0.321 E(BOND)=41.834 E(ANGL)=38.091 | | E(DIHE)=12.341 E(IMPR)=22.652 E(VDW )=61.348 E(ELEC)=153.039 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=5.238 | | 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] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.03716 -0.02743 0.00114 ang. mom. [amu A/ps] : -64838.37238-167326.78277 -43766.44809 kin. ener. [Kcal/mol] : 0.62862 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-6420.640 E(kin)=4829.936 temperature=328.806 | | Etotal =-11250.576 grad(E)=29.040 E(BOND)=1797.346 E(ANGL)=1480.613 | | E(DIHE)=2319.378 E(IMPR)=430.782 E(VDW )=784.164 E(ELEC)=-18107.279 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=39.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6925.081 E(kin)=4782.432 temperature=325.572 | | Etotal =-11707.513 grad(E)=28.196 E(BOND)=1741.996 E(ANGL)=1369.326 | | E(DIHE)=2314.994 E(IMPR)=251.600 E(VDW )=633.506 E(ELEC)=-18087.506 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=56.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6752.317 E(kin)=4834.522 temperature=329.118 | | Etotal =-11586.838 grad(E)=28.295 E(BOND)=1728.228 E(ANGL)=1381.524 | | E(DIHE)=2324.544 E(IMPR)=307.338 E(VDW )=667.845 E(ELEC)=-18051.774 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=48.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.190 E(kin)=46.083 temperature=3.137 | | Etotal =128.357 grad(E)=0.271 E(BOND)=55.190 E(ANGL)=30.836 | | E(DIHE)=9.512 E(IMPR)=36.837 E(VDW )=80.592 E(ELEC)=54.692 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7088.436 E(kin)=4751.751 temperature=323.483 | | Etotal =-11840.188 grad(E)=28.157 E(BOND)=1768.196 E(ANGL)=1369.946 | | E(DIHE)=2322.049 E(IMPR)=289.603 E(VDW )=779.637 E(ELEC)=-18425.890 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=49.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7015.585 E(kin)=4794.150 temperature=326.370 | | Etotal =-11809.735 grad(E)=27.888 E(BOND)=1703.260 E(ANGL)=1361.090 | | E(DIHE)=2318.169 E(IMPR)=273.336 E(VDW )=682.098 E(ELEC)=-18205.102 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=51.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.669 E(kin)=23.888 temperature=1.626 | | Etotal =46.102 grad(E)=0.159 E(BOND)=40.250 E(ANGL)=21.386 | | E(DIHE)=4.250 E(IMPR)=9.747 E(VDW )=56.011 E(ELEC)=96.095 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6883.951 E(kin)=4814.336 temperature=327.744 | | Etotal =-11698.287 grad(E)=28.091 E(BOND)=1715.744 E(ANGL)=1371.307 | | E(DIHE)=2321.357 E(IMPR)=290.337 E(VDW )=674.971 E(ELEC)=-18128.438 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=49.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.156 E(kin)=41.888 temperature=2.852 | | Etotal =147.381 grad(E)=0.301 E(BOND)=49.888 E(ANGL)=28.434 | | E(DIHE)=8.027 E(IMPR)=31.859 E(VDW )=69.763 E(ELEC)=109.499 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7174.439 E(kin)=4738.786 temperature=322.601 | | Etotal =-11913.224 grad(E)=28.114 E(BOND)=1774.096 E(ANGL)=1352.010 | | E(DIHE)=2309.088 E(IMPR)=269.573 E(VDW )=832.681 E(ELEC)=-18506.571 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=48.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7102.573 E(kin)=4784.470 temperature=325.711 | | Etotal =-11887.043 grad(E)=27.786 E(BOND)=1688.475 E(ANGL)=1335.112 | | E(DIHE)=2306.526 E(IMPR)=278.851 E(VDW )=827.410 E(ELEC)=-18380.816 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=49.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.500 E(kin)=27.336 temperature=1.861 | | Etotal =44.913 grad(E)=0.204 E(BOND)=39.618 E(ANGL)=25.235 | | E(DIHE)=7.945 E(IMPR)=9.168 E(VDW )=16.205 E(ELEC)=48.264 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6956.825 E(kin)=4804.381 temperature=327.066 | | Etotal =-11761.205 grad(E)=27.990 E(BOND)=1706.654 E(ANGL)=1359.242 | | E(DIHE)=2316.413 E(IMPR)=286.508 E(VDW )=725.784 E(ELEC)=-18212.564 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=49.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.992 E(kin)=40.212 temperature=2.738 | | Etotal =151.891 grad(E)=0.308 E(BOND)=48.453 E(ANGL)=32.286 | | E(DIHE)=10.624 E(IMPR)=27.092 E(VDW )=92.174 E(ELEC)=151.408 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7204.070 E(kin)=4775.071 temperature=325.071 | | Etotal =-11979.141 grad(E)=27.709 E(BOND)=1709.483 E(ANGL)=1317.178 | | E(DIHE)=2317.668 E(IMPR)=249.042 E(VDW )=792.924 E(ELEC)=-18425.523 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=51.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7212.741 E(kin)=4777.772 temperature=325.255 | | Etotal =-11990.513 grad(E)=27.627 E(BOND)=1678.148 E(ANGL)=1345.034 | | E(DIHE)=2309.768 E(IMPR)=262.855 E(VDW )=780.829 E(ELEC)=-18420.106 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.173 E(kin)=24.332 temperature=1.656 | | Etotal =25.660 grad(E)=0.185 E(BOND)=41.045 E(ANGL)=23.524 | | E(DIHE)=8.685 E(IMPR)=6.697 E(VDW )=26.091 E(ELEC)=40.816 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=4.232 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7020.804 E(kin)=4797.729 temperature=326.613 | | Etotal =-11818.532 grad(E)=27.899 E(BOND)=1699.528 E(ANGL)=1355.690 | | E(DIHE)=2314.752 E(IMPR)=280.595 E(VDW )=739.545 E(ELEC)=-18264.449 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=48.113 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.337 E(kin)=38.646 temperature=2.631 | | Etotal =165.308 grad(E)=0.323 E(BOND)=48.315 E(ANGL)=30.951 | | E(DIHE)=10.573 E(IMPR)=25.819 E(VDW )=84.323 E(ELEC)=160.269 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=4.856 | | E(COUP)=0.000 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] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.00998 0.01638 -0.01172 ang. mom. [amu A/ps] : 65260.28128 42586.32116 169087.38120 kin. ener. [Kcal/mol] : 0.14869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-7462.920 E(kin)=4404.501 temperature=299.844 | | Etotal =-11867.421 grad(E)=27.772 E(BOND)=1683.886 E(ANGL)=1357.875 | | E(DIHE)=2317.668 E(IMPR)=345.663 E(VDW )=792.924 E(ELEC)=-18425.523 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=51.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7912.657 E(kin)=4393.199 temperature=299.074 | | Etotal =-12305.855 grad(E)=26.823 E(BOND)=1640.884 E(ANGL)=1254.790 | | E(DIHE)=2320.964 E(IMPR)=256.078 E(VDW )=777.913 E(ELEC)=-18610.017 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=45.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7726.673 E(kin)=4461.346 temperature=303.714 | | Etotal =-12188.019 grad(E)=26.982 E(BOND)=1628.907 E(ANGL)=1288.096 | | E(DIHE)=2323.430 E(IMPR)=272.407 E(VDW )=774.525 E(ELEC)=-18529.794 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=46.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.379 E(kin)=39.467 temperature=2.687 | | Etotal =136.239 grad(E)=0.271 E(BOND)=40.577 E(ANGL)=31.460 | | E(DIHE)=6.250 E(IMPR)=21.328 E(VDW )=25.222 E(ELEC)=69.990 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7985.342 E(kin)=4404.029 temperature=299.812 | | Etotal =-12389.371 grad(E)=26.633 E(BOND)=1680.145 E(ANGL)=1223.923 | | E(DIHE)=2323.021 E(IMPR)=276.312 E(VDW )=854.241 E(ELEC)=-18801.543 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=47.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7943.523 E(kin)=4415.979 temperature=300.625 | | Etotal =-12359.502 grad(E)=26.671 E(BOND)=1607.440 E(ANGL)=1229.435 | | E(DIHE)=2314.537 E(IMPR)=259.072 E(VDW )=823.559 E(ELEC)=-18650.662 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=49.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.964 E(kin)=20.089 temperature=1.368 | | Etotal =30.831 grad(E)=0.183 E(BOND)=37.253 E(ANGL)=28.039 | | E(DIHE)=6.515 E(IMPR)=7.427 E(VDW )=45.963 E(ELEC)=76.896 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7835.098 E(kin)=4438.662 temperature=302.169 | | Etotal =-12273.760 grad(E)=26.827 E(BOND)=1618.173 E(ANGL)=1258.765 | | E(DIHE)=2318.984 E(IMPR)=265.740 E(VDW )=799.042 E(ELEC)=-18590.228 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=47.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.165 E(kin)=38.668 temperature=2.632 | | Etotal =130.796 grad(E)=0.279 E(BOND)=40.402 E(ANGL)=41.812 | | E(DIHE)=7.780 E(IMPR)=17.305 E(VDW )=44.446 E(ELEC)=95.174 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8057.470 E(kin)=4445.584 temperature=302.641 | | Etotal =-12503.054 grad(E)=26.497 E(BOND)=1657.108 E(ANGL)=1230.640 | | E(DIHE)=2306.894 E(IMPR)=248.202 E(VDW )=854.236 E(ELEC)=-18863.609 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=51.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8009.620 E(kin)=4416.811 temperature=300.682 | | Etotal =-12426.431 grad(E)=26.588 E(BOND)=1604.798 E(ANGL)=1244.021 | | E(DIHE)=2311.330 E(IMPR)=246.510 E(VDW )=820.901 E(ELEC)=-18713.420 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=50.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.799 E(kin)=30.159 temperature=2.053 | | Etotal =38.576 grad(E)=0.188 E(BOND)=34.823 E(ANGL)=21.615 | | E(DIHE)=5.699 E(IMPR)=9.180 E(VDW )=19.984 E(ELEC)=59.595 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7893.272 E(kin)=4431.379 temperature=301.674 | | Etotal =-12324.650 grad(E)=26.747 E(BOND)=1613.715 E(ANGL)=1253.851 | | E(DIHE)=2316.433 E(IMPR)=259.330 E(VDW )=806.328 E(ELEC)=-18631.292 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=48.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.495 E(kin)=37.498 temperature=2.553 | | Etotal =130.693 grad(E)=0.276 E(BOND)=39.143 E(ANGL)=37.007 | | E(DIHE)=8.012 E(IMPR)=17.604 E(VDW )=39.450 E(ELEC)=102.932 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8136.980 E(kin)=4438.765 temperature=302.176 | | Etotal =-12575.745 grad(E)=26.293 E(BOND)=1608.531 E(ANGL)=1197.288 | | E(DIHE)=2305.099 E(IMPR)=259.048 E(VDW )=813.059 E(ELEC)=-18813.375 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=48.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8072.738 E(kin)=4416.292 temperature=300.647 | | Etotal =-12489.029 grad(E)=26.436 E(BOND)=1593.198 E(ANGL)=1230.892 | | E(DIHE)=2306.524 E(IMPR)=261.604 E(VDW )=875.678 E(ELEC)=-18810.344 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=45.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.909 E(kin)=29.417 temperature=2.003 | | Etotal =45.542 grad(E)=0.110 E(BOND)=25.068 E(ANGL)=19.436 | | E(DIHE)=2.898 E(IMPR)=13.280 E(VDW )=22.976 E(ELEC)=25.014 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7938.138 E(kin)=4427.607 temperature=301.417 | | Etotal =-12365.745 grad(E)=26.669 E(BOND)=1608.586 E(ANGL)=1248.111 | | E(DIHE)=2313.956 E(IMPR)=259.899 E(VDW )=823.666 E(ELEC)=-18676.055 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=47.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.689 E(kin)=36.243 temperature=2.467 | | Etotal =135.629 grad(E)=0.280 E(BOND)=37.218 E(ANGL)=34.935 | | E(DIHE)=8.286 E(IMPR)=16.658 E(VDW )=46.914 E(ELEC)=118.802 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=4.033 | | 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] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.05087 0.05377 -0.01584 ang. mom. [amu A/ps] : 22218.67788 181120.52372 53110.76185 kin. ener. [Kcal/mol] : 1.68722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-8465.893 E(kin)=4015.388 temperature=273.354 | | Etotal =-12481.280 grad(E)=26.467 E(BOND)=1585.087 E(ANGL)=1234.175 | | E(DIHE)=2305.099 E(IMPR)=340.069 E(VDW )=813.059 E(ELEC)=-18813.375 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=48.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8804.152 E(kin)=4045.176 temperature=275.382 | | Etotal =-12849.328 grad(E)=26.062 E(BOND)=1582.613 E(ANGL)=1169.673 | | E(DIHE)=2289.608 E(IMPR)=243.587 E(VDW )=849.291 E(ELEC)=-19035.971 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=44.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8645.391 E(kin)=4082.217 temperature=277.904 | | Etotal =-12727.608 grad(E)=26.152 E(BOND)=1549.991 E(ANGL)=1186.406 | | E(DIHE)=2309.446 E(IMPR)=247.187 E(VDW )=865.476 E(ELEC)=-18937.484 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=44.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.930 E(kin)=26.189 temperature=1.783 | | Etotal =100.089 grad(E)=0.251 E(BOND)=28.290 E(ANGL)=26.949 | | E(DIHE)=9.811 E(IMPR)=24.945 E(VDW )=45.362 E(ELEC)=98.469 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=4.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8903.930 E(kin)=4104.231 temperature=279.402 | | Etotal =-13008.161 grad(E)=25.383 E(BOND)=1531.366 E(ANGL)=1129.593 | | E(DIHE)=2294.814 E(IMPR)=244.280 E(VDW )=908.872 E(ELEC)=-19177.685 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=56.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8871.860 E(kin)=4051.867 temperature=275.838 | | Etotal =-12923.727 grad(E)=25.795 E(BOND)=1524.318 E(ANGL)=1160.449 | | E(DIHE)=2293.487 E(IMPR)=239.938 E(VDW )=881.748 E(ELEC)=-19077.489 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=45.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.769 E(kin)=27.882 temperature=1.898 | | Etotal =28.850 grad(E)=0.227 E(BOND)=23.896 E(ANGL)=17.932 | | E(DIHE)=5.721 E(IMPR)=13.373 E(VDW )=33.009 E(ELEC)=44.798 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8758.625 E(kin)=4067.042 temperature=276.871 | | Etotal =-12825.668 grad(E)=25.974 E(BOND)=1537.154 E(ANGL)=1173.428 | | E(DIHE)=2301.466 E(IMPR)=243.562 E(VDW )=873.612 E(ELEC)=-19007.487 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=44.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.866 E(kin)=31.015 temperature=2.111 | | Etotal =122.640 grad(E)=0.298 E(BOND)=29.163 E(ANGL)=26.312 | | E(DIHE)=11.321 E(IMPR)=20.339 E(VDW )=40.495 E(ELEC)=103.691 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8970.487 E(kin)=4030.870 temperature=274.408 | | Etotal =-13001.357 grad(E)=25.950 E(BOND)=1542.782 E(ANGL)=1182.109 | | E(DIHE)=2305.592 E(IMPR)=228.162 E(VDW )=904.653 E(ELEC)=-19205.442 | | E(HARM)=0.000 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=33.239 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8964.266 E(kin)=4047.776 temperature=275.559 | | Etotal =-13012.041 grad(E)=25.626 E(BOND)=1510.039 E(ANGL)=1146.360 | | E(DIHE)=2299.934 E(IMPR)=234.472 E(VDW )=870.554 E(ELEC)=-19125.687 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=46.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.381 E(kin)=26.944 temperature=1.834 | | Etotal =25.277 grad(E)=0.294 E(BOND)=29.570 E(ANGL)=22.195 | | E(DIHE)=5.335 E(IMPR)=9.736 E(VDW )=26.771 E(ELEC)=40.172 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=4.405 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8827.172 E(kin)=4060.620 temperature=276.434 | | Etotal =-12887.792 grad(E)=25.858 E(BOND)=1528.116 E(ANGL)=1164.405 | | E(DIHE)=2300.956 E(IMPR)=240.532 E(VDW )=872.593 E(ELEC)=-19046.887 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=45.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.663 E(kin)=31.077 temperature=2.116 | | Etotal =134.011 grad(E)=0.339 E(BOND)=31.966 E(ANGL)=28.082 | | E(DIHE)=9.770 E(IMPR)=18.049 E(VDW )=36.527 E(ELEC)=103.974 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=4.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9105.093 E(kin)=4032.108 temperature=274.493 | | Etotal =-13137.201 grad(E)=25.391 E(BOND)=1513.475 E(ANGL)=1152.397 | | E(DIHE)=2327.355 E(IMPR)=223.154 E(VDW )=942.094 E(ELEC)=-19358.532 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=57.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9048.643 E(kin)=4055.200 temperature=276.065 | | Etotal =-13103.843 grad(E)=25.507 E(BOND)=1514.050 E(ANGL)=1145.188 | | E(DIHE)=2320.468 E(IMPR)=231.224 E(VDW )=945.834 E(ELEC)=-19310.570 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=42.645 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.178 E(kin)=19.748 temperature=1.344 | | Etotal =41.495 grad(E)=0.135 E(BOND)=20.201 E(ANGL)=21.672 | | E(DIHE)=10.160 E(IMPR)=8.408 E(VDW )=25.822 E(ELEC)=55.464 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8882.540 E(kin)=4059.265 temperature=276.341 | | Etotal =-12941.805 grad(E)=25.770 E(BOND)=1524.600 E(ANGL)=1159.601 | | E(DIHE)=2305.834 E(IMPR)=238.205 E(VDW )=890.903 E(ELEC)=-19112.808 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=44.552 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.229 E(kin)=28.763 temperature=1.958 | | Etotal =150.505 grad(E)=0.337 E(BOND)=30.091 E(ANGL)=27.894 | | E(DIHE)=12.992 E(IMPR)=16.680 E(VDW )=46.617 E(ELEC)=148.032 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.00067 0.00819 -0.00722 ang. mom. [amu A/ps] : -84606.92275 125619.80168 37926.80894 kin. ener. [Kcal/mol] : 0.03525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-9402.049 E(kin)=3654.189 temperature=248.765 | | Etotal =-13056.238 grad(E)=25.636 E(BOND)=1491.923 E(ANGL)=1190.382 | | E(DIHE)=2327.355 E(IMPR)=287.684 E(VDW )=942.094 E(ELEC)=-19358.532 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=57.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9769.443 E(kin)=3687.162 temperature=251.010 | | Etotal =-13456.605 grad(E)=24.670 E(BOND)=1444.655 E(ANGL)=1105.882 | | E(DIHE)=2311.906 E(IMPR)=220.842 E(VDW )=1002.759 E(ELEC)=-19589.676 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=38.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9613.938 E(kin)=3717.383 temperature=253.067 | | Etotal =-13331.321 grad(E)=25.035 E(BOND)=1448.979 E(ANGL)=1115.567 | | E(DIHE)=2327.603 E(IMPR)=228.010 E(VDW )=951.256 E(ELEC)=-19450.795 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=41.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.335 E(kin)=32.953 temperature=2.243 | | Etotal =107.133 grad(E)=0.236 E(BOND)=28.898 E(ANGL)=22.839 | | E(DIHE)=12.833 E(IMPR)=17.275 E(VDW )=24.124 E(ELEC)=79.501 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=7.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9819.896 E(kin)=3685.971 temperature=250.929 | | Etotal =-13505.866 grad(E)=24.648 E(BOND)=1470.829 E(ANGL)=1055.944 | | E(DIHE)=2324.916 E(IMPR)=212.544 E(VDW )=1035.647 E(ELEC)=-19670.776 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=56.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9819.727 E(kin)=3678.619 temperature=250.428 | | Etotal =-13498.346 grad(E)=24.724 E(BOND)=1422.790 E(ANGL)=1082.865 | | E(DIHE)=2312.849 E(IMPR)=222.850 E(VDW )=991.944 E(ELEC)=-19584.875 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=45.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.633 E(kin)=22.068 temperature=1.502 | | Etotal =20.045 grad(E)=0.101 E(BOND)=19.933 E(ANGL)=23.393 | | E(DIHE)=5.291 E(IMPR)=8.579 E(VDW )=25.235 E(ELEC)=31.218 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9716.833 E(kin)=3698.001 temperature=251.748 | | Etotal =-13414.833 grad(E)=24.879 E(BOND)=1435.884 E(ANGL)=1099.216 | | E(DIHE)=2320.226 E(IMPR)=225.430 E(VDW )=971.600 E(ELEC)=-19517.835 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=43.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.833 E(kin)=34.090 temperature=2.321 | | Etotal =113.640 grad(E)=0.239 E(BOND)=28.066 E(ANGL)=28.316 | | E(DIHE)=12.278 E(IMPR)=13.881 E(VDW )=31.989 E(ELEC)=90.232 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=6.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9923.371 E(kin)=3676.863 temperature=250.309 | | Etotal =-13600.235 grad(E)=24.578 E(BOND)=1458.670 E(ANGL)=1093.457 | | E(DIHE)=2287.564 E(IMPR)=240.131 E(VDW )=1052.355 E(ELEC)=-19788.219 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=48.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9870.115 E(kin)=3685.306 temperature=250.883 | | Etotal =-13555.422 grad(E)=24.590 E(BOND)=1422.151 E(ANGL)=1082.504 | | E(DIHE)=2304.124 E(IMPR)=221.517 E(VDW )=1047.245 E(ELEC)=-19686.056 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=44.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.074 E(kin)=25.110 temperature=1.709 | | Etotal =41.739 grad(E)=0.196 E(BOND)=23.756 E(ANGL)=17.889 | | E(DIHE)=13.468 E(IMPR)=9.795 E(VDW )=12.162 E(ELEC)=40.759 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=5.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9767.927 E(kin)=3693.769 temperature=251.460 | | Etotal =-13461.696 grad(E)=24.783 E(BOND)=1431.306 E(ANGL)=1093.645 | | E(DIHE)=2314.858 E(IMPR)=224.126 E(VDW )=996.815 E(ELEC)=-19573.909 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=44.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.800 E(kin)=31.949 temperature=2.175 | | Etotal =116.543 grad(E)=0.264 E(BOND)=27.480 E(ANGL)=26.519 | | E(DIHE)=14.785 E(IMPR)=12.800 E(VDW )=44.756 E(ELEC)=110.771 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9936.884 E(kin)=3639.971 temperature=247.797 | | Etotal =-13576.856 grad(E)=24.747 E(BOND)=1420.234 E(ANGL)=1100.795 | | E(DIHE)=2302.160 E(IMPR)=206.395 E(VDW )=1059.090 E(ELEC)=-19720.500 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=48.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9967.589 E(kin)=3673.220 temperature=250.061 | | Etotal =-13640.809 grad(E)=24.422 E(BOND)=1411.310 E(ANGL)=1071.895 | | E(DIHE)=2295.757 E(IMPR)=213.296 E(VDW )=1006.367 E(ELEC)=-19691.829 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=46.142 | | 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)=21.715 E(kin)=25.976 temperature=1.768 | | Etotal =30.633 grad(E)=0.163 E(BOND)=25.229 E(ANGL)=17.245 | | E(DIHE)=4.713 E(IMPR)=7.052 E(VDW )=32.381 E(ELEC)=30.090 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9817.842 E(kin)=3688.632 temperature=251.110 | | Etotal =-13506.474 grad(E)=24.693 E(BOND)=1426.307 E(ANGL)=1088.208 | | E(DIHE)=2310.083 E(IMPR)=221.418 E(VDW )=999.203 E(ELEC)=-19603.389 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=44.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.600 E(kin)=31.834 temperature=2.167 | | Etotal =128.205 grad(E)=0.289 E(BOND)=28.292 E(ANGL)=26.277 | | E(DIHE)=15.424 E(IMPR)=12.542 E(VDW )=42.208 E(ELEC)=109.710 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.00939 0.00032 -0.00742 ang. mom. [amu A/ps] : 151119.16836 12566.98409 106189.54497 kin. ener. [Kcal/mol] : 0.04224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-10194.178 E(kin)=3310.953 temperature=225.399 | | Etotal =-13505.131 grad(E)=25.089 E(BOND)=1399.920 E(ANGL)=1135.471 | | E(DIHE)=2302.160 E(IMPR)=263.758 E(VDW )=1059.090 E(ELEC)=-19720.500 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=48.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10682.541 E(kin)=3313.215 temperature=225.553 | | Etotal =-13995.756 grad(E)=23.922 E(BOND)=1389.262 E(ANGL)=1000.419 | | E(DIHE)=2286.914 E(IMPR)=211.153 E(VDW )=1062.755 E(ELEC)=-20006.782 | | E(HARM)=0.000 E(CDIH)=6.856 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10478.451 E(kin)=3364.816 temperature=229.066 | | Etotal =-13843.267 grad(E)=23.980 E(BOND)=1369.590 E(ANGL)=1001.353 | | E(DIHE)=2302.062 E(IMPR)=212.356 E(VDW )=1007.130 E(ELEC)=-19790.840 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=49.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.565 E(kin)=29.532 temperature=2.010 | | Etotal =126.796 grad(E)=0.331 E(BOND)=22.117 E(ANGL)=31.852 | | E(DIHE)=7.809 E(IMPR)=12.366 E(VDW )=38.555 E(ELEC)=99.659 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10801.928 E(kin)=3319.712 temperature=225.995 | | Etotal =-14121.640 grad(E)=23.252 E(BOND)=1372.639 E(ANGL)=970.848 | | E(DIHE)=2297.862 E(IMPR)=190.056 E(VDW )=1122.819 E(ELEC)=-20126.550 | | E(HARM)=0.000 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=40.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10737.165 E(kin)=3319.516 temperature=225.982 | | Etotal =-14056.681 grad(E)=23.534 E(BOND)=1343.026 E(ANGL)=987.986 | | E(DIHE)=2296.209 E(IMPR)=206.110 E(VDW )=1069.870 E(ELEC)=-20012.797 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=46.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.693 E(kin)=26.632 temperature=1.813 | | Etotal =40.231 grad(E)=0.333 E(BOND)=20.155 E(ANGL)=22.747 | | E(DIHE)=5.896 E(IMPR)=8.564 E(VDW )=19.456 E(ELEC)=46.831 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10607.808 E(kin)=3342.166 temperature=227.524 | | Etotal =-13949.974 grad(E)=23.757 E(BOND)=1356.308 E(ANGL)=994.670 | | E(DIHE)=2299.136 E(IMPR)=209.233 E(VDW )=1038.500 E(ELEC)=-19901.818 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=47.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.002 E(kin)=36.107 temperature=2.458 | | Etotal =142.247 grad(E)=0.400 E(BOND)=24.982 E(ANGL)=28.472 | | E(DIHE)=7.512 E(IMPR)=11.085 E(VDW )=43.779 E(ELEC)=135.568 | | E(HARM)=0.000 E(CDIH)=1.991 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 | ------------------------------------------------------------------------------- NBONDS: found 629139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10834.956 E(kin)=3319.174 temperature=225.958 | | Etotal =-14154.131 grad(E)=23.009 E(BOND)=1355.172 E(ANGL)=960.121 | | E(DIHE)=2301.177 E(IMPR)=197.374 E(VDW )=1133.378 E(ELEC)=-20154.671 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=45.704 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10833.821 E(kin)=3308.284 temperature=225.217 | | Etotal =-14142.105 grad(E)=23.379 E(BOND)=1341.327 E(ANGL)=968.235 | | E(DIHE)=2296.290 E(IMPR)=202.955 E(VDW )=1124.947 E(ELEC)=-20127.703 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=44.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.066 E(kin)=27.793 temperature=1.892 | | Etotal =30.154 grad(E)=0.356 E(BOND)=20.306 E(ANGL)=23.021 | | E(DIHE)=4.421 E(IMPR)=8.973 E(VDW )=14.403 E(ELEC)=24.342 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10683.145 E(kin)=3330.872 temperature=226.755 | | Etotal =-14014.018 grad(E)=23.631 E(BOND)=1351.315 E(ANGL)=985.858 | | E(DIHE)=2298.187 E(IMPR)=207.140 E(VDW )=1067.316 E(ELEC)=-19977.113 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=46.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.953 E(kin)=37.172 temperature=2.531 | | Etotal =148.310 grad(E)=0.425 E(BOND)=24.564 E(ANGL)=29.536 | | E(DIHE)=6.778 E(IMPR)=10.841 E(VDW )=54.841 E(ELEC)=154.236 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10869.346 E(kin)=3303.229 temperature=224.873 | | Etotal =-14172.575 grad(E)=23.181 E(BOND)=1347.234 E(ANGL)=947.653 | | E(DIHE)=2303.824 E(IMPR)=211.956 E(VDW )=1132.709 E(ELEC)=-20168.091 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=43.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10858.338 E(kin)=3309.589 temperature=225.306 | | Etotal =-14167.927 grad(E)=23.305 E(BOND)=1340.730 E(ANGL)=982.106 | | E(DIHE)=2305.823 E(IMPR)=202.959 E(VDW )=1142.583 E(ELEC)=-20188.015 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=39.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.723 E(kin)=21.810 temperature=1.485 | | Etotal =22.848 grad(E)=0.205 E(BOND)=23.504 E(ANGL)=17.631 | | E(DIHE)=3.819 E(IMPR)=7.671 E(VDW )=7.936 E(ELEC)=23.157 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=3.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10726.944 E(kin)=3325.551 temperature=226.393 | | Etotal =-14052.495 grad(E)=23.549 E(BOND)=1348.668 E(ANGL)=984.920 | | E(DIHE)=2300.096 E(IMPR)=206.095 E(VDW )=1086.132 E(ELEC)=-20029.839 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=45.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.266 E(kin)=35.216 temperature=2.397 | | Etotal =145.151 grad(E)=0.408 E(BOND)=24.731 E(ANGL)=27.104 | | E(DIHE)=7.002 E(IMPR)=10.302 E(VDW )=57.738 E(ELEC)=162.220 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=5.839 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.00919 0.00208 0.03773 ang. mom. [amu A/ps] : 90692.29703-151409.76073 107121.52723 kin. ener. [Kcal/mol] : 0.44526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11239.546 E(kin)=2903.424 temperature=197.655 | | Etotal =-14142.969 grad(E)=23.281 E(BOND)=1327.306 E(ANGL)=981.649 | | E(DIHE)=2303.824 E(IMPR)=227.495 E(VDW )=1132.709 E(ELEC)=-20168.091 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=43.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11644.074 E(kin)=2955.119 temperature=201.175 | | Etotal =-14599.193 grad(E)=21.724 E(BOND)=1254.122 E(ANGL)=886.449 | | E(DIHE)=2289.408 E(IMPR)=189.371 E(VDW )=1165.281 E(ELEC)=-20433.698 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=42.072 | | 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)=-11485.936 E(kin)=2987.427 temperature=203.374 | | Etotal =-14473.363 grad(E)=22.368 E(BOND)=1279.732 E(ANGL)=917.278 | | E(DIHE)=2295.483 E(IMPR)=197.851 E(VDW )=1135.023 E(ELEC)=-20345.990 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=40.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.992 E(kin)=33.020 temperature=2.248 | | Etotal =111.901 grad(E)=0.326 E(BOND)=23.283 E(ANGL)=23.622 | | E(DIHE)=7.738 E(IMPR)=9.203 E(VDW )=26.100 E(ELEC)=85.172 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=2.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11707.406 E(kin)=2925.743 temperature=199.175 | | Etotal =-14633.149 grad(E)=22.016 E(BOND)=1283.283 E(ANGL)=892.514 | | E(DIHE)=2293.186 E(IMPR)=199.305 E(VDW )=1258.010 E(ELEC)=-20605.439 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=41.522 | | 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)=-11674.300 E(kin)=2945.390 temperature=200.512 | | Etotal =-14619.690 grad(E)=22.042 E(BOND)=1261.635 E(ANGL)=882.822 | | E(DIHE)=2287.886 E(IMPR)=194.949 E(VDW )=1210.454 E(ELEC)=-20506.578 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=43.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.017 E(kin)=22.688 temperature=1.545 | | Etotal =31.955 grad(E)=0.252 E(BOND)=22.859 E(ANGL)=17.093 | | E(DIHE)=5.337 E(IMPR)=6.540 E(VDW )=31.874 E(ELEC)=52.574 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11580.118 E(kin)=2966.409 temperature=201.943 | | Etotal =-14546.527 grad(E)=22.205 E(BOND)=1270.684 E(ANGL)=900.050 | | E(DIHE)=2291.684 E(IMPR)=196.400 E(VDW )=1172.738 E(ELEC)=-20426.284 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=42.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.694 E(kin)=35.275 temperature=2.401 | | Etotal =110.111 grad(E)=0.334 E(BOND)=24.783 E(ANGL)=26.868 | | E(DIHE)=7.655 E(IMPR)=8.114 E(VDW )=47.656 E(ELEC)=107.034 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11735.758 E(kin)=2929.530 temperature=199.433 | | Etotal =-14665.288 grad(E)=22.013 E(BOND)=1274.445 E(ANGL)=880.686 | | E(DIHE)=2280.151 E(IMPR)=202.039 E(VDW )=1228.466 E(ELEC)=-20588.243 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=51.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11734.762 E(kin)=2941.773 temperature=200.266 | | Etotal =-14676.535 grad(E)=21.916 E(BOND)=1254.056 E(ANGL)=887.425 | | E(DIHE)=2287.318 E(IMPR)=189.016 E(VDW )=1242.991 E(ELEC)=-20586.445 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=43.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.826 E(kin)=17.314 temperature=1.179 | | Etotal =17.124 grad(E)=0.156 E(BOND)=17.901 E(ANGL)=19.719 | | E(DIHE)=3.434 E(IMPR)=7.212 E(VDW )=10.515 E(ELEC)=20.108 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11631.666 E(kin)=2958.197 temperature=201.384 | | Etotal =-14589.863 grad(E)=22.109 E(BOND)=1265.141 E(ANGL)=895.841 | | E(DIHE)=2290.229 E(IMPR)=193.939 E(VDW )=1196.156 E(ELEC)=-20479.671 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=42.566 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.796 E(kin)=32.624 temperature=2.221 | | Etotal =109.255 grad(E)=0.318 E(BOND)=24.036 E(ANGL)=25.422 | | E(DIHE)=6.873 E(IMPR)=8.564 E(VDW )=51.455 E(ELEC)=116.072 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=3.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11737.661 E(kin)=2952.127 temperature=200.971 | | Etotal =-14689.788 grad(E)=21.959 E(BOND)=1272.872 E(ANGL)=911.157 | | E(DIHE)=2313.245 E(IMPR)=181.493 E(VDW )=1166.255 E(ELEC)=-20579.508 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=37.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11727.796 E(kin)=2938.793 temperature=200.063 | | Etotal =-14666.589 grad(E)=21.930 E(BOND)=1254.645 E(ANGL)=878.625 | | E(DIHE)=2297.378 E(IMPR)=194.011 E(VDW )=1173.927 E(ELEC)=-20516.326 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=44.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.584 E(kin)=19.825 temperature=1.350 | | Etotal =23.280 grad(E)=0.123 E(BOND)=22.801 E(ANGL)=12.317 | | E(DIHE)=10.091 E(IMPR)=10.392 E(VDW )=14.840 E(ELEC)=35.759 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=6.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11655.699 E(kin)=2953.346 temperature=201.054 | | Etotal =-14609.044 grad(E)=22.064 E(BOND)=1262.517 E(ANGL)=891.537 | | E(DIHE)=2292.016 E(IMPR)=193.957 E(VDW )=1190.599 E(ELEC)=-20488.835 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=43.149 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.899 E(kin)=31.098 temperature=2.117 | | Etotal =100.955 grad(E)=0.293 E(BOND)=24.165 E(ANGL)=24.046 | | E(DIHE)=8.394 E(IMPR)=9.056 E(VDW )=46.189 E(ELEC)=103.325 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=4.572 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.01742 0.00675 0.01665 ang. mom. [amu A/ps] : 72098.36462 -95811.52628 111295.77071 kin. ener. [Kcal/mol] : 0.18436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-12107.678 E(kin)=2557.708 temperature=174.120 | | Etotal =-14665.386 grad(E)=22.035 E(BOND)=1256.147 E(ANGL)=944.134 | | E(DIHE)=2313.245 E(IMPR)=189.643 E(VDW )=1166.255 E(ELEC)=-20579.508 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=37.768 | | 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 635856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12501.749 E(kin)=2603.525 temperature=177.239 | | Etotal =-15105.274 grad(E)=20.736 E(BOND)=1194.104 E(ANGL)=800.142 | | E(DIHE)=2288.977 E(IMPR)=184.904 E(VDW )=1214.623 E(ELEC)=-20843.007 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=50.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12314.365 E(kin)=2619.579 temperature=178.332 | | Etotal =-14933.945 grad(E)=21.147 E(BOND)=1204.292 E(ANGL)=837.565 | | E(DIHE)=2304.923 E(IMPR)=185.756 E(VDW )=1191.150 E(ELEC)=-20706.826 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=43.463 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.029 E(kin)=15.715 temperature=1.070 | | Etotal =116.134 grad(E)=0.307 E(BOND)=22.356 E(ANGL)=26.412 | | E(DIHE)=8.279 E(IMPR)=7.437 E(VDW )=14.445 E(ELEC)=94.596 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12565.835 E(kin)=2589.234 temperature=176.266 | | Etotal =-15155.069 grad(E)=20.664 E(BOND)=1181.619 E(ANGL)=811.111 | | E(DIHE)=2301.883 E(IMPR)=186.447 E(VDW )=1284.418 E(ELEC)=-20971.018 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=45.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12533.465 E(kin)=2578.095 temperature=175.508 | | Etotal =-15111.560 grad(E)=20.719 E(BOND)=1179.353 E(ANGL)=809.915 | | E(DIHE)=2292.049 E(IMPR)=188.725 E(VDW )=1252.439 E(ELEC)=-20882.123 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=43.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.278 E(kin)=12.021 temperature=0.818 | | Etotal =18.855 grad(E)=0.115 E(BOND)=21.616 E(ANGL)=13.440 | | E(DIHE)=4.055 E(IMPR)=7.957 E(VDW )=29.489 E(ELEC)=45.214 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12423.915 E(kin)=2598.837 temperature=176.920 | | Etotal =-15022.753 grad(E)=20.933 E(BOND)=1191.823 E(ANGL)=823.740 | | E(DIHE)=2298.486 E(IMPR)=187.240 E(VDW )=1221.794 E(ELEC)=-20794.475 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=43.301 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.852 E(kin)=25.019 temperature=1.703 | | Etotal =121.689 grad(E)=0.316 E(BOND)=25.278 E(ANGL)=25.105 | | E(DIHE)=9.161 E(IMPR)=7.843 E(VDW )=38.448 E(ELEC)=114.798 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.959 | | 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 637331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12593.477 E(kin)=2564.388 temperature=174.575 | | Etotal =-15157.865 grad(E)=20.806 E(BOND)=1193.117 E(ANGL)=792.681 | | E(DIHE)=2300.887 E(IMPR)=175.515 E(VDW )=1252.675 E(ELEC)=-20914.962 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12605.870 E(kin)=2573.596 temperature=175.202 | | Etotal =-15179.466 grad(E)=20.615 E(BOND)=1170.482 E(ANGL)=788.625 | | E(DIHE)=2296.118 E(IMPR)=184.867 E(VDW )=1268.268 E(ELEC)=-20935.521 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=42.477 | | 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)=12.632 E(kin)=19.388 temperature=1.320 | | Etotal =17.986 grad(E)=0.157 E(BOND)=21.054 E(ANGL)=10.729 | | E(DIHE)=4.498 E(IMPR)=6.818 E(VDW )=7.499 E(ELEC)=29.882 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=3.969 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12484.567 E(kin)=2590.424 temperature=176.347 | | Etotal =-15074.990 grad(E)=20.827 E(BOND)=1184.709 E(ANGL)=812.035 | | E(DIHE)=2297.697 E(IMPR)=186.449 E(VDW )=1237.286 E(ELEC)=-20841.490 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=43.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.351 E(kin)=26.157 temperature=1.781 | | Etotal =124.248 grad(E)=0.311 E(BOND)=25.980 E(ANGL)=27.066 | | E(DIHE)=7.996 E(IMPR)=7.600 E(VDW )=38.525 E(ELEC)=116.208 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.981 | | 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 638994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12629.861 E(kin)=2552.897 temperature=173.793 | | Etotal =-15182.757 grad(E)=20.597 E(BOND)=1200.627 E(ANGL)=791.925 | | E(DIHE)=2309.400 E(IMPR)=181.043 E(VDW )=1206.081 E(ELEC)=-20921.690 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=45.996 | | 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)=-12626.951 E(kin)=2574.596 temperature=175.270 | | Etotal =-15201.547 grad(E)=20.572 E(BOND)=1166.259 E(ANGL)=787.900 | | E(DIHE)=2308.168 E(IMPR)=182.632 E(VDW )=1218.461 E(ELEC)=-20909.102 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=38.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.701 E(kin)=16.102 temperature=1.096 | | Etotal =16.721 grad(E)=0.106 E(BOND)=23.661 E(ANGL)=13.106 | | E(DIHE)=5.542 E(IMPR)=4.799 E(VDW )=11.468 E(ELEC)=25.219 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=2.709 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12520.163 E(kin)=2586.467 temperature=176.078 | | Etotal =-15106.630 grad(E)=20.763 E(BOND)=1180.097 E(ANGL)=806.001 | | E(DIHE)=2300.315 E(IMPR)=185.495 E(VDW )=1232.580 E(ELEC)=-20858.393 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=41.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.033 E(kin)=24.999 temperature=1.702 | | Etotal =121.042 grad(E)=0.296 E(BOND)=26.646 E(ANGL)=26.487 | | E(DIHE)=8.729 E(IMPR)=7.198 E(VDW )=34.820 E(ELEC)=105.567 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=4.122 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.00328 0.02081 -0.00277 ang. mom. [amu A/ps] : 64823.10924-121942.28322 96563.14877 kin. ener. [Kcal/mol] : 0.13291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-12920.612 E(kin)=2233.888 temperature=152.076 | | Etotal =-15154.500 grad(E)=20.756 E(BOND)=1191.755 E(ANGL)=821.128 | | E(DIHE)=2309.400 E(IMPR)=188.971 E(VDW )=1206.081 E(ELEC)=-20921.690 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=45.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13351.846 E(kin)=2207.144 temperature=150.255 | | Etotal =-15558.991 grad(E)=19.504 E(BOND)=1125.603 E(ANGL)=712.065 | | E(DIHE)=2301.901 E(IMPR)=161.205 E(VDW )=1268.645 E(ELEC)=-21162.251 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=29.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13196.077 E(kin)=2255.465 temperature=153.545 | | Etotal =-15451.542 grad(E)=19.646 E(BOND)=1116.722 E(ANGL)=727.841 | | E(DIHE)=2307.339 E(IMPR)=178.754 E(VDW )=1224.326 E(ELEC)=-21050.556 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=39.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.713 E(kin)=30.225 temperature=2.058 | | Etotal =111.760 grad(E)=0.352 E(BOND)=27.959 E(ANGL)=30.100 | | E(DIHE)=4.009 E(IMPR)=8.628 E(VDW )=17.476 E(ELEC)=80.259 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13417.036 E(kin)=2224.753 temperature=151.454 | | Etotal =-15641.789 grad(E)=19.103 E(BOND)=1116.902 E(ANGL)=718.626 | | E(DIHE)=2295.396 E(IMPR)=162.213 E(VDW )=1351.293 E(ELEC)=-21334.941 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=42.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13387.141 E(kin)=2211.635 temperature=150.561 | | Etotal =-15598.775 grad(E)=19.245 E(BOND)=1103.840 E(ANGL)=703.599 | | E(DIHE)=2295.985 E(IMPR)=167.838 E(VDW )=1314.858 E(ELEC)=-21229.959 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=40.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.833 E(kin)=18.472 temperature=1.258 | | Etotal =25.603 grad(E)=0.260 E(BOND)=26.474 E(ANGL)=11.851 | | E(DIHE)=2.936 E(IMPR)=6.604 E(VDW )=22.274 E(ELEC)=57.194 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13291.609 E(kin)=2233.550 temperature=152.053 | | Etotal =-15525.159 grad(E)=19.446 E(BOND)=1110.281 E(ANGL)=715.720 | | E(DIHE)=2301.662 E(IMPR)=173.296 E(VDW )=1269.592 E(ELEC)=-21140.258 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=39.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.496 E(kin)=33.282 temperature=2.266 | | Etotal =109.509 grad(E)=0.369 E(BOND)=27.978 E(ANGL)=25.887 | | E(DIHE)=6.676 E(IMPR)=9.424 E(VDW )=49.495 E(ELEC)=113.590 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13476.919 E(kin)=2218.079 temperature=150.999 | | Etotal =-15694.998 grad(E)=18.924 E(BOND)=1114.285 E(ANGL)=677.922 | | E(DIHE)=2293.589 E(IMPR)=178.688 E(VDW )=1318.459 E(ELEC)=-21321.084 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=40.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13455.833 E(kin)=2210.531 temperature=150.486 | | Etotal =-15666.364 grad(E)=19.087 E(BOND)=1102.121 E(ANGL)=702.827 | | E(DIHE)=2295.520 E(IMPR)=168.521 E(VDW )=1339.964 E(ELEC)=-21324.305 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.763 E(kin)=16.132 temperature=1.098 | | Etotal =20.759 grad(E)=0.260 E(BOND)=26.492 E(ANGL)=14.041 | | E(DIHE)=2.069 E(IMPR)=6.444 E(VDW )=6.946 E(ELEC)=21.722 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13346.350 E(kin)=2225.877 temperature=151.530 | | Etotal =-15572.227 grad(E)=19.326 E(BOND)=1107.561 E(ANGL)=711.422 | | E(DIHE)=2299.615 E(IMPR)=171.704 E(VDW )=1293.049 E(ELEC)=-21201.607 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=41.401 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.335 E(kin)=30.707 temperature=2.090 | | Etotal =112.113 grad(E)=0.376 E(BOND)=27.760 E(ANGL)=23.440 | | E(DIHE)=6.287 E(IMPR)=8.839 E(VDW )=52.438 E(ELEC)=127.619 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13460.155 E(kin)=2202.538 temperature=149.941 | | Etotal =-15662.692 grad(E)=19.044 E(BOND)=1113.278 E(ANGL)=708.908 | | E(DIHE)=2296.277 E(IMPR)=158.872 E(VDW )=1278.438 E(ELEC)=-21263.148 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=39.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13464.890 E(kin)=2201.126 temperature=149.845 | | Etotal =-15666.016 grad(E)=19.057 E(BOND)=1095.012 E(ANGL)=703.742 | | E(DIHE)=2296.621 E(IMPR)=172.486 E(VDW )=1295.139 E(ELEC)=-21273.272 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=39.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.994 E(kin)=17.425 temperature=1.186 | | Etotal =17.778 grad(E)=0.175 E(BOND)=25.317 E(ANGL)=13.251 | | E(DIHE)=3.230 E(IMPR)=6.843 E(VDW )=12.986 E(ELEC)=26.033 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13375.985 E(kin)=2219.689 temperature=151.109 | | Etotal =-15595.675 grad(E)=19.259 E(BOND)=1104.424 E(ANGL)=709.502 | | E(DIHE)=2298.866 E(IMPR)=171.900 E(VDW )=1293.572 E(ELEC)=-21219.523 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=40.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.029 E(kin)=29.966 temperature=2.040 | | Etotal =105.619 grad(E)=0.357 E(BOND)=27.708 E(ANGL)=21.611 | | E(DIHE)=5.825 E(IMPR)=8.391 E(VDW )=45.883 E(ELEC)=115.530 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.00938 -0.00741 0.00578 ang. mom. [amu A/ps] :-122651.69014 10691.90203 46945.13786 kin. ener. [Kcal/mol] : 0.05190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-13768.128 E(kin)=1862.568 temperature=126.797 | | Etotal =-15630.696 grad(E)=19.243 E(BOND)=1113.278 E(ANGL)=736.650 | | E(DIHE)=2296.277 E(IMPR)=163.126 E(VDW )=1278.438 E(ELEC)=-21263.148 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=39.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14177.675 E(kin)=1865.617 temperature=127.005 | | Etotal =-16043.292 grad(E)=17.865 E(BOND)=1046.631 E(ANGL)=635.378 | | E(DIHE)=2288.983 E(IMPR)=158.330 E(VDW )=1349.222 E(ELEC)=-21562.700 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=36.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14025.060 E(kin)=1886.094 temperature=128.399 | | Etotal =-15911.155 grad(E)=18.189 E(BOND)=1043.287 E(ANGL)=656.030 | | E(DIHE)=2289.918 E(IMPR)=164.164 E(VDW )=1296.162 E(ELEC)=-21404.140 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=39.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.442 E(kin)=26.513 temperature=1.805 | | Etotal =102.605 grad(E)=0.324 E(BOND)=20.260 E(ANGL)=22.775 | | E(DIHE)=2.484 E(IMPR)=5.515 E(VDW )=25.888 E(ELEC)=92.188 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14281.459 E(kin)=1838.973 temperature=125.191 | | Etotal =-16120.432 grad(E)=17.525 E(BOND)=1044.124 E(ANGL)=609.126 | | E(DIHE)=2294.896 E(IMPR)=163.746 E(VDW )=1396.264 E(ELEC)=-21674.681 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=41.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14251.122 E(kin)=1848.009 temperature=125.806 | | Etotal =-16099.131 grad(E)=17.664 E(BOND)=1025.700 E(ANGL)=618.264 | | E(DIHE)=2294.871 E(IMPR)=154.480 E(VDW )=1377.082 E(ELEC)=-21616.198 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=41.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.390 E(kin)=14.242 temperature=0.970 | | Etotal =23.284 grad(E)=0.119 E(BOND)=18.755 E(ANGL)=11.866 | | E(DIHE)=5.462 E(IMPR)=6.603 E(VDW )=15.004 E(ELEC)=31.290 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.174 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14138.091 E(kin)=1867.052 temperature=127.103 | | Etotal =-16005.143 grad(E)=17.927 E(BOND)=1034.493 E(ANGL)=637.147 | | E(DIHE)=2292.394 E(IMPR)=159.322 E(VDW )=1336.622 E(ELEC)=-21510.169 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=40.899 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.315 E(kin)=28.557 temperature=1.944 | | Etotal =119.869 grad(E)=0.359 E(BOND)=21.411 E(ANGL)=26.198 | | E(DIHE)=4.913 E(IMPR)=7.775 E(VDW )=45.658 E(ELEC)=126.416 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14300.113 E(kin)=1830.726 temperature=124.630 | | Etotal =-16130.839 grad(E)=17.567 E(BOND)=1008.996 E(ANGL)=634.265 | | E(DIHE)=2295.940 E(IMPR)=153.919 E(VDW )=1361.659 E(ELEC)=-21628.101 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=38.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14296.478 E(kin)=1838.600 temperature=125.166 | | Etotal =-16135.078 grad(E)=17.523 E(BOND)=1014.842 E(ANGL)=616.858 | | E(DIHE)=2293.100 E(IMPR)=155.032 E(VDW )=1364.469 E(ELEC)=-21625.405 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=41.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.366 E(kin)=11.008 temperature=0.749 | | Etotal =10.906 grad(E)=0.130 E(BOND)=16.754 E(ANGL)=9.593 | | E(DIHE)=2.307 E(IMPR)=8.581 E(VDW )=18.021 E(ELEC)=22.055 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14190.887 E(kin)=1857.568 temperature=126.457 | | Etotal =-16048.454 grad(E)=17.792 E(BOND)=1027.943 E(ANGL)=630.384 | | E(DIHE)=2292.630 E(IMPR)=157.892 E(VDW )=1345.904 E(ELEC)=-21548.581 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=41.048 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.545 E(kin)=27.640 temperature=1.882 | | Etotal =115.631 grad(E)=0.357 E(BOND)=22.023 E(ANGL)=24.077 | | E(DIHE)=4.240 E(IMPR)=8.303 E(VDW )=40.870 E(ELEC)=117.334 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14298.550 E(kin)=1841.000 temperature=125.329 | | Etotal =-16139.550 grad(E)=17.640 E(BOND)=1045.139 E(ANGL)=628.033 | | E(DIHE)=2295.894 E(IMPR)=145.944 E(VDW )=1385.310 E(ELEC)=-21682.995 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=37.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14299.969 E(kin)=1836.304 temperature=125.009 | | Etotal =-16136.273 grad(E)=17.508 E(BOND)=1016.474 E(ANGL)=622.714 | | E(DIHE)=2302.804 E(IMPR)=152.894 E(VDW )=1370.799 E(ELEC)=-21646.930 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=39.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.278 E(kin)=12.417 temperature=0.845 | | Etotal =13.038 grad(E)=0.163 E(BOND)=19.732 E(ANGL)=10.509 | | E(DIHE)=7.414 E(IMPR)=5.340 E(VDW )=6.036 E(ELEC)=16.020 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14218.157 E(kin)=1852.252 temperature=126.095 | | Etotal =-16070.409 grad(E)=17.721 E(BOND)=1025.076 E(ANGL)=628.467 | | E(DIHE)=2295.173 E(IMPR)=156.642 E(VDW )=1352.128 E(ELEC)=-21573.168 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=40.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.779 E(kin)=26.387 temperature=1.796 | | Etotal =107.315 grad(E)=0.343 E(BOND)=22.040 E(ANGL)=21.758 | | E(DIHE)=6.829 E(IMPR)=7.970 E(VDW )=37.122 E(ELEC)=110.468 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.545 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.00609 -0.01408 -0.00963 ang. mom. [amu A/ps] : 119188.27609-137961.48876 -35705.74276 kin. ener. [Kcal/mol] : 0.09659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-14666.833 E(kin)=1449.793 temperature=98.697 | | Etotal =-16116.625 grad(E)=17.771 E(BOND)=1045.139 E(ANGL)=650.957 | | E(DIHE)=2295.894 E(IMPR)=145.944 E(VDW )=1385.310 E(ELEC)=-21682.995 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=37.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15041.546 E(kin)=1486.167 temperature=101.173 | | Etotal =-16527.712 grad(E)=16.318 E(BOND)=957.153 E(ANGL)=546.241 | | E(DIHE)=2291.038 E(IMPR)=141.642 E(VDW )=1429.675 E(ELEC)=-21937.182 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=39.519 | | 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)=-14890.400 E(kin)=1515.415 temperature=103.164 | | Etotal =-16405.814 grad(E)=16.488 E(BOND)=956.011 E(ANGL)=577.298 | | E(DIHE)=2295.882 E(IMPR)=146.071 E(VDW )=1395.025 E(ELEC)=-21822.539 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=41.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.290 E(kin)=23.349 temperature=1.589 | | Etotal =106.500 grad(E)=0.389 E(BOND)=23.311 E(ANGL)=23.656 | | E(DIHE)=7.040 E(IMPR)=6.439 E(VDW )=14.881 E(ELEC)=80.872 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=1.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15105.953 E(kin)=1456.109 temperature=99.127 | | Etotal =-16562.062 grad(E)=15.930 E(BOND)=947.106 E(ANGL)=539.521 | | E(DIHE)=2293.468 E(IMPR)=148.434 E(VDW )=1439.388 E(ELEC)=-21974.943 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=40.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15082.999 E(kin)=1475.608 temperature=100.454 | | Etotal =-16558.607 grad(E)=15.960 E(BOND)=934.888 E(ANGL)=543.642 | | E(DIHE)=2290.949 E(IMPR)=141.154 E(VDW )=1449.929 E(ELEC)=-21964.533 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.741 E(kin)=14.690 temperature=1.000 | | Etotal =19.042 grad(E)=0.169 E(BOND)=20.921 E(ANGL)=12.395 | | E(DIHE)=3.858 E(IMPR)=5.167 E(VDW )=10.743 E(ELEC)=27.249 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=2.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14986.699 E(kin)=1495.511 temperature=101.809 | | Etotal =-16482.211 grad(E)=16.224 E(BOND)=945.450 E(ANGL)=560.470 | | E(DIHE)=2293.415 E(IMPR)=143.613 E(VDW )=1422.477 E(ELEC)=-21893.536 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=41.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.029 E(kin)=27.868 temperature=1.897 | | Etotal =108.115 grad(E)=0.399 E(BOND)=24.537 E(ANGL)=25.294 | | E(DIHE)=6.189 E(IMPR)=6.334 E(VDW )=30.365 E(ELEC)=93.177 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15127.616 E(kin)=1471.948 temperature=100.205 | | Etotal =-16599.564 grad(E)=15.930 E(BOND)=934.175 E(ANGL)=551.136 | | E(DIHE)=2284.546 E(IMPR)=140.404 E(VDW )=1435.358 E(ELEC)=-21993.474 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=43.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15113.577 E(kin)=1472.368 temperature=100.234 | | Etotal =-16585.945 grad(E)=15.863 E(BOND)=936.607 E(ANGL)=540.492 | | E(DIHE)=2290.475 E(IMPR)=139.896 E(VDW )=1427.504 E(ELEC)=-21967.624 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=42.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.766 E(kin)=10.739 temperature=0.731 | | Etotal =14.190 grad(E)=0.162 E(BOND)=19.647 E(ANGL)=10.643 | | E(DIHE)=4.401 E(IMPR)=6.247 E(VDW )=7.068 E(ELEC)=23.077 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15028.992 E(kin)=1487.797 temperature=101.284 | | Etotal =-16516.789 grad(E)=16.103 E(BOND)=942.502 E(ANGL)=553.810 | | E(DIHE)=2292.435 E(IMPR)=142.374 E(VDW )=1424.153 E(ELEC)=-21918.232 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=41.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.252 E(kin)=25.985 temperature=1.769 | | Etotal =101.247 grad(E)=0.380 E(BOND)=23.397 E(ANGL)=23.516 | | E(DIHE)=5.824 E(IMPR)=6.544 E(VDW )=25.238 E(ELEC)=84.766 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=2.153 | | 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 651477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15109.705 E(kin)=1467.623 temperature=99.911 | | Etotal =-16577.328 grad(E)=15.916 E(BOND)=944.788 E(ANGL)=572.535 | | E(DIHE)=2288.428 E(IMPR)=140.907 E(VDW )=1436.739 E(ELEC)=-22003.547 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=37.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15115.905 E(kin)=1466.321 temperature=99.822 | | Etotal =-16582.226 grad(E)=15.855 E(BOND)=934.914 E(ANGL)=549.778 | | E(DIHE)=2288.639 E(IMPR)=139.591 E(VDW )=1450.731 E(ELEC)=-21989.751 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=39.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.793 E(kin)=10.128 temperature=0.689 | | Etotal =11.919 grad(E)=0.118 E(BOND)=19.847 E(ANGL)=11.101 | | E(DIHE)=3.333 E(IMPR)=3.905 E(VDW )=10.130 E(ELEC)=18.660 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15050.720 E(kin)=1482.428 temperature=100.919 | | Etotal =-16533.148 grad(E)=16.041 E(BOND)=940.605 E(ANGL)=552.802 | | E(DIHE)=2291.486 E(IMPR)=141.678 E(VDW )=1430.797 E(ELEC)=-21936.112 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=41.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.634 E(kin)=24.870 temperature=1.693 | | Etotal =92.339 grad(E)=0.351 E(BOND)=22.800 E(ANGL)=21.180 | | E(DIHE)=5.560 E(IMPR)=6.114 E(VDW )=25.216 E(ELEC)=80.219 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.00094 -0.00926 -0.00654 ang. mom. [amu A/ps] : -29061.39945 13745.60848 -21418.77861 kin. ener. [Kcal/mol] : 0.03810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-15496.583 E(kin)=1080.746 temperature=73.574 | | Etotal =-16577.328 grad(E)=15.916 E(BOND)=944.788 E(ANGL)=572.535 | | E(DIHE)=2288.428 E(IMPR)=140.907 E(VDW )=1436.739 E(ELEC)=-22003.547 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=37.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15869.076 E(kin)=1125.500 temperature=76.620 | | Etotal =-16994.576 grad(E)=13.954 E(BOND)=852.966 E(ANGL)=478.063 | | E(DIHE)=2280.586 E(IMPR)=124.567 E(VDW )=1466.241 E(ELEC)=-22242.194 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=39.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15720.101 E(kin)=1147.831 temperature=78.141 | | Etotal =-16867.933 grad(E)=14.326 E(BOND)=867.689 E(ANGL)=487.456 | | E(DIHE)=2288.840 E(IMPR)=127.749 E(VDW )=1436.266 E(ELEC)=-22117.355 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=36.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.617 E(kin)=23.506 temperature=1.600 | | Etotal =99.821 grad(E)=0.415 E(BOND)=19.902 E(ANGL)=19.401 | | E(DIHE)=3.222 E(IMPR)=4.698 E(VDW )=18.478 E(ELEC)=79.224 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15945.672 E(kin)=1101.131 temperature=74.961 | | Etotal =-17046.803 grad(E)=13.620 E(BOND)=857.020 E(ANGL)=467.091 | | E(DIHE)=2282.789 E(IMPR)=128.165 E(VDW )=1569.806 E(ELEC)=-22392.955 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=36.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15913.080 E(kin)=1110.170 temperature=75.577 | | Etotal =-17023.250 grad(E)=13.759 E(BOND)=852.560 E(ANGL)=462.235 | | E(DIHE)=2282.929 E(IMPR)=124.306 E(VDW )=1526.754 E(ELEC)=-22315.918 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=39.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.241 E(kin)=9.659 temperature=0.658 | | Etotal =22.661 grad(E)=0.172 E(BOND)=15.364 E(ANGL)=8.936 | | E(DIHE)=2.475 E(IMPR)=3.198 E(VDW )=31.689 E(ELEC)=49.459 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15816.591 E(kin)=1129.001 temperature=76.859 | | Etotal =-16945.591 grad(E)=14.043 E(BOND)=860.124 E(ANGL)=474.846 | | E(DIHE)=2285.885 E(IMPR)=126.028 E(VDW )=1481.510 E(ELEC)=-22216.637 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=38.023 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.989 E(kin)=26.029 temperature=1.772 | | Etotal =106.159 grad(E)=0.426 E(BOND)=19.321 E(ANGL)=19.676 | | E(DIHE)=4.122 E(IMPR)=4.372 E(VDW )=52.152 E(ELEC)=119.240 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15948.959 E(kin)=1099.310 temperature=74.837 | | Etotal =-17048.269 grad(E)=13.666 E(BOND)=852.456 E(ANGL)=457.853 | | E(DIHE)=2286.979 E(IMPR)=123.630 E(VDW )=1549.841 E(ELEC)=-22360.297 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=36.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15948.280 E(kin)=1102.166 temperature=75.032 | | Etotal =-17050.447 grad(E)=13.648 E(BOND)=846.592 E(ANGL)=459.019 | | E(DIHE)=2287.832 E(IMPR)=121.939 E(VDW )=1557.368 E(ELEC)=-22365.819 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=38.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.485 E(kin)=8.898 temperature=0.606 | | Etotal =9.060 grad(E)=0.091 E(BOND)=13.286 E(ANGL)=7.963 | | E(DIHE)=2.031 E(IMPR)=4.902 E(VDW )=7.594 E(ELEC)=17.697 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15860.487 E(kin)=1120.056 temperature=76.250 | | Etotal =-16980.543 grad(E)=13.911 E(BOND)=855.613 E(ANGL)=469.570 | | E(DIHE)=2286.534 E(IMPR)=124.665 E(VDW )=1506.796 E(ELEC)=-22266.364 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=38.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.877 E(kin)=25.260 temperature=1.720 | | Etotal =99.919 grad(E)=0.398 E(BOND)=18.665 E(ANGL)=18.300 | | E(DIHE)=3.680 E(IMPR)=4.947 E(VDW )=55.778 E(ELEC)=120.535 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15923.465 E(kin)=1083.875 temperature=73.787 | | Etotal =-17007.340 grad(E)=13.884 E(BOND)=880.367 E(ANGL)=468.987 | | E(DIHE)=2287.380 E(IMPR)=121.343 E(VDW )=1517.606 E(ELEC)=-22323.768 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=37.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15938.881 E(kin)=1098.396 temperature=74.775 | | Etotal =-17037.277 grad(E)=13.673 E(BOND)=846.120 E(ANGL)=460.212 | | E(DIHE)=2289.861 E(IMPR)=126.473 E(VDW )=1516.434 E(ELEC)=-22319.280 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=38.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.924 E(kin)=6.835 temperature=0.465 | | Etotal =9.410 grad(E)=0.109 E(BOND)=15.610 E(ANGL)=7.964 | | E(DIHE)=2.631 E(IMPR)=2.627 E(VDW )=13.274 E(ELEC)=18.272 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.845 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15880.086 E(kin)=1114.641 temperature=75.881 | | Etotal =-16994.727 grad(E)=13.852 E(BOND)=853.240 E(ANGL)=467.231 | | E(DIHE)=2287.365 E(IMPR)=125.117 E(VDW )=1509.206 E(ELEC)=-22279.593 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=38.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.076 E(kin)=24.046 temperature=1.637 | | Etotal =90.075 grad(E)=0.364 E(BOND)=18.415 E(ANGL)=16.836 | | E(DIHE)=3.737 E(IMPR)=4.549 E(VDW )=48.937 E(ELEC)=107.262 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : 0.01375 -0.00797 0.00653 ang. mom. [amu A/ps] : -16225.09713 -20938.36734 -27873.87404 kin. ener. [Kcal/mol] : 0.08696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-16258.232 E(kin)=749.108 temperature=50.997 | | Etotal =-17007.340 grad(E)=13.884 E(BOND)=880.367 E(ANGL)=468.987 | | E(DIHE)=2287.380 E(IMPR)=121.343 E(VDW )=1517.606 E(ELEC)=-22323.768 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=37.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16687.413 E(kin)=752.492 temperature=51.227 | | Etotal =-17439.905 grad(E)=11.130 E(BOND)=769.058 E(ANGL)=387.930 | | E(DIHE)=2288.307 E(IMPR)=107.463 E(VDW )=1543.631 E(ELEC)=-22577.703 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=36.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16531.414 E(kin)=786.449 temperature=53.539 | | Etotal =-17317.863 grad(E)=11.770 E(BOND)=777.178 E(ANGL)=404.485 | | E(DIHE)=2287.623 E(IMPR)=113.807 E(VDW )=1480.443 E(ELEC)=-22422.820 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=37.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.387 E(kin)=29.356 temperature=1.998 | | Etotal =108.294 grad(E)=0.571 E(BOND)=21.780 E(ANGL)=21.799 | | E(DIHE)=2.367 E(IMPR)=2.891 E(VDW )=26.270 E(ELEC)=80.199 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16750.550 E(kin)=742.167 temperature=50.524 | | Etotal =-17492.718 grad(E)=10.798 E(BOND)=778.677 E(ANGL)=372.838 | | E(DIHE)=2281.228 E(IMPR)=110.276 E(VDW )=1641.539 E(ELEC)=-22716.899 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=36.319 | | 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)=-16726.471 E(kin)=741.795 temperature=50.499 | | Etotal =-17468.266 grad(E)=11.083 E(BOND)=762.344 E(ANGL)=381.222 | | E(DIHE)=2284.282 E(IMPR)=105.372 E(VDW )=1604.684 E(ELEC)=-22647.898 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=37.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.051 E(kin)=10.061 temperature=0.685 | | Etotal =18.167 grad(E)=0.265 E(BOND)=15.738 E(ANGL)=8.636 | | E(DIHE)=2.224 E(IMPR)=3.562 E(VDW )=22.790 E(ELEC)=38.012 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=1.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16628.942 E(kin)=764.122 temperature=52.019 | | Etotal =-17393.064 grad(E)=11.427 E(BOND)=769.761 E(ANGL)=392.854 | | E(DIHE)=2285.953 E(IMPR)=109.589 E(VDW )=1542.564 E(ELEC)=-22535.359 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=37.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.300 E(kin)=31.305 temperature=2.131 | | Etotal =108.093 grad(E)=0.562 E(BOND)=20.397 E(ANGL)=20.253 | | E(DIHE)=2.840 E(IMPR)=5.321 E(VDW )=66.811 E(ELEC)=128.854 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.912 | | 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 657406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16756.990 E(kin)=744.009 temperature=50.650 | | Etotal =-17500.999 grad(E)=10.853 E(BOND)=765.604 E(ANGL)=382.770 | | E(DIHE)=2274.446 E(IMPR)=103.202 E(VDW )=1622.670 E(ELEC)=-22689.492 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=36.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16759.789 E(kin)=735.452 temperature=50.067 | | Etotal =-17495.241 grad(E)=10.968 E(BOND)=763.489 E(ANGL)=376.848 | | E(DIHE)=2279.052 E(IMPR)=104.190 E(VDW )=1645.254 E(ELEC)=-22704.370 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=36.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.714 E(kin)=8.314 temperature=0.566 | | Etotal =8.338 grad(E)=0.136 E(BOND)=15.248 E(ANGL)=6.462 | | E(DIHE)=3.285 E(IMPR)=2.625 E(VDW )=10.035 E(ELEC)=13.745 | | E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16672.558 E(kin)=754.565 temperature=51.368 | | Etotal =-17427.123 grad(E)=11.274 E(BOND)=767.671 E(ANGL)=387.519 | | E(DIHE)=2283.652 E(IMPR)=107.789 E(VDW )=1576.794 E(ELEC)=-22591.696 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=37.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.554 E(kin)=29.309 temperature=1.995 | | Etotal =100.661 grad(E)=0.514 E(BOND)=19.068 E(ANGL)=18.555 | | E(DIHE)=4.422 E(IMPR)=5.258 E(VDW )=73.162 E(ELEC)=132.211 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16745.083 E(kin)=729.023 temperature=49.629 | | Etotal =-17474.106 grad(E)=10.911 E(BOND)=770.811 E(ANGL)=394.546 | | E(DIHE)=2280.426 E(IMPR)=98.853 E(VDW )=1565.148 E(ELEC)=-22622.354 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=35.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16749.544 E(kin)=732.655 temperature=49.877 | | Etotal =-17482.198 grad(E)=11.000 E(BOND)=759.388 E(ANGL)=379.710 | | E(DIHE)=2279.282 E(IMPR)=104.521 E(VDW )=1581.875 E(ELEC)=-22626.845 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=36.109 | | 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)=6.384 E(kin)=5.351 temperature=0.364 | | Etotal =7.751 grad(E)=0.089 E(BOND)=11.986 E(ANGL)=6.373 | | E(DIHE)=1.809 E(IMPR)=2.728 E(VDW )=18.690 E(ELEC)=23.208 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16691.804 E(kin)=749.088 temperature=50.995 | | Etotal =-17440.892 grad(E)=11.205 E(BOND)=765.600 E(ANGL)=385.566 | | E(DIHE)=2282.560 E(IMPR)=106.972 E(VDW )=1578.064 E(ELEC)=-22600.484 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=37.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.601 E(kin)=27.229 temperature=1.854 | | Etotal =90.461 grad(E)=0.462 E(BOND)=17.930 E(ANGL)=16.727 | | E(DIHE)=4.367 E(IMPR)=4.960 E(VDW )=64.084 E(ELEC)=116.086 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 velocity [A/ps] : -0.01393 -0.00001 0.00023 ang. mom. [amu A/ps] : 40536.55525 11999.89362 44196.68180 kin. ener. [Kcal/mol] : 0.05712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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)=-17104.456 E(kin)=369.650 temperature=25.165 | | Etotal =-17474.106 grad(E)=10.911 E(BOND)=770.811 E(ANGL)=394.546 | | E(DIHE)=2280.426 E(IMPR)=98.853 E(VDW )=1565.148 E(ELEC)=-22622.354 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=35.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17492.739 E(kin)=383.198 temperature=26.087 | | Etotal =-17875.938 grad(E)=7.683 E(BOND)=693.351 E(ANGL)=304.962 | | E(DIHE)=2270.713 E(IMPR)=89.668 E(VDW )=1620.542 E(ELEC)=-22893.793 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=35.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17348.728 E(kin)=414.629 temperature=28.227 | | Etotal =-17763.357 grad(E)=8.383 E(BOND)=687.504 E(ANGL)=319.383 | | E(DIHE)=2275.853 E(IMPR)=93.345 E(VDW )=1576.331 E(ELEC)=-22754.443 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=35.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.470 E(kin)=25.504 temperature=1.736 | | Etotal =99.467 grad(E)=0.683 E(BOND)=18.543 E(ANGL)=20.329 | | E(DIHE)=2.388 E(IMPR)=2.534 E(VDW )=18.421 E(ELEC)=82.429 | | E(HARM)=0.000 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=0.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17546.003 E(kin)=372.726 temperature=25.374 | | Etotal =-17918.729 grad(E)=7.220 E(BOND)=697.019 E(ANGL)=295.832 | | E(DIHE)=2274.083 E(IMPR)=91.723 E(VDW )=1711.198 E(ELEC)=-23026.582 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=34.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17525.168 E(kin)=373.336 temperature=25.415 | | Etotal =-17898.504 grad(E)=7.539 E(BOND)=677.151 E(ANGL)=299.455 | | E(DIHE)=2273.153 E(IMPR)=89.727 E(VDW )=1676.374 E(ELEC)=-22953.296 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=35.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.257 E(kin)=6.668 temperature=0.454 | | Etotal =13.695 grad(E)=0.218 E(BOND)=12.824 E(ANGL)=5.818 | | E(DIHE)=1.771 E(IMPR)=1.412 E(VDW )=21.787 E(ELEC)=35.842 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=1.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17436.948 E(kin)=393.983 temperature=26.821 | | Etotal =-17830.930 grad(E)=7.961 E(BOND)=682.327 E(ANGL)=309.419 | | E(DIHE)=2274.503 E(IMPR)=91.536 E(VDW )=1626.352 E(ELEC)=-22853.870 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=35.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.560 E(kin)=27.816 temperature=1.894 | | Etotal =98.014 grad(E)=0.659 E(BOND)=16.761 E(ANGL)=17.968 | | E(DIHE)=2.499 E(IMPR)=2.735 E(VDW )=53.937 E(ELEC)=118.006 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=0.937 | | 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 659789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17539.205 E(kin)=371.342 temperature=25.280 | | Etotal =-17910.547 grad(E)=7.350 E(BOND)=674.542 E(ANGL)=294.050 | | E(DIHE)=2280.184 E(IMPR)=91.681 E(VDW )=1664.163 E(ELEC)=-22953.553 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=34.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17547.686 E(kin)=366.448 temperature=24.947 | | Etotal =-17914.134 grad(E)=7.434 E(BOND)=672.303 E(ANGL)=297.743 | | E(DIHE)=2277.734 E(IMPR)=87.720 E(VDW )=1692.111 E(ELEC)=-22979.996 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=34.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.110 E(kin)=5.770 temperature=0.393 | | Etotal =7.412 grad(E)=0.159 E(BOND)=12.089 E(ANGL)=5.725 | | E(DIHE)=1.340 E(IMPR)=2.582 E(VDW )=13.914 E(ELEC)=22.251 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=1.183 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17473.861 E(kin)=384.804 temperature=26.196 | | Etotal =-17858.665 grad(E)=7.785 E(BOND)=678.986 E(ANGL)=305.527 | | E(DIHE)=2275.580 E(IMPR)=90.264 E(VDW )=1648.272 E(ELEC)=-22895.912 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=35.392 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.892 E(kin)=26.370 temperature=1.795 | | Etotal =89.226 grad(E)=0.600 E(BOND)=16.073 E(ANGL)=16.014 | | E(DIHE)=2.661 E(IMPR)=3.232 E(VDW )=54.451 E(ELEC)=113.946 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=1.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17513.788 E(kin)=359.809 temperature=24.495 | | Etotal =-17873.597 grad(E)=7.739 E(BOND)=686.828 E(ANGL)=304.030 | | E(DIHE)=2280.280 E(IMPR)=92.571 E(VDW )=1637.332 E(ELEC)=-22912.999 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=34.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17532.342 E(kin)=363.997 temperature=24.780 | | Etotal =-17896.340 grad(E)=7.506 E(BOND)=672.239 E(ANGL)=302.275 | | E(DIHE)=2280.543 E(IMPR)=92.094 E(VDW )=1627.122 E(ELEC)=-22908.933 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=34.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.256 E(kin)=4.747 temperature=0.323 | | Etotal =11.155 grad(E)=0.095 E(BOND)=11.774 E(ANGL)=6.311 | | E(DIHE)=2.045 E(IMPR)=1.981 E(VDW )=13.716 E(ELEC)=21.557 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=1.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17488.481 E(kin)=379.603 temperature=25.842 | | Etotal =-17868.084 grad(E)=7.716 E(BOND)=677.299 E(ANGL)=304.714 | | E(DIHE)=2276.821 E(IMPR)=90.722 E(VDW )=1642.984 E(ELEC)=-22899.167 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=35.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.078 E(kin)=24.665 temperature=1.679 | | Etotal =79.172 grad(E)=0.535 E(BOND)=15.393 E(ANGL)=14.292 | | E(DIHE)=3.313 E(IMPR)=3.073 E(VDW )=48.524 E(ELEC)=99.427 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=1.104 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.62776 12.90630 12.92695 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= 14784 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17873.597 grad(E)=7.739 E(BOND)=686.828 E(ANGL)=304.030 | | E(DIHE)=2280.280 E(IMPR)=92.571 E(VDW )=1637.332 E(ELEC)=-22912.999 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=34.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17881.200 grad(E)=7.469 E(BOND)=683.157 E(ANGL)=301.137 | | E(DIHE)=2280.211 E(IMPR)=92.129 E(VDW )=1637.195 E(ELEC)=-22913.357 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=34.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17937.404 grad(E)=5.204 E(BOND)=655.224 E(ANGL)=281.054 | | E(DIHE)=2279.645 E(IMPR)=89.097 E(VDW )=1636.064 E(ELEC)=-22916.576 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=34.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.850 grad(E)=3.876 E(BOND)=626.649 E(ANGL)=273.408 | | E(DIHE)=2278.789 E(IMPR)=88.172 E(VDW )=1634.311 E(ELEC)=-22923.165 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=34.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18010.189 grad(E)=4.900 E(BOND)=606.021 E(ANGL)=266.029 | | E(DIHE)=2278.621 E(IMPR)=91.916 E(VDW )=1631.774 E(ELEC)=-22922.293 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=34.264 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18010.250 grad(E)=4.673 E(BOND)=606.613 E(ANGL)=266.268 | | E(DIHE)=2278.626 E(IMPR)=90.945 E(VDW )=1631.883 E(ELEC)=-22922.333 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=34.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18034.391 grad(E)=2.641 E(BOND)=597.857 E(ANGL)=259.851 | | E(DIHE)=2278.263 E(IMPR)=83.476 E(VDW )=1628.808 E(ELEC)=-22920.105 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=33.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18034.570 grad(E)=2.403 E(BOND)=597.795 E(ANGL)=260.015 | | E(DIHE)=2278.286 E(IMPR)=83.106 E(VDW )=1629.033 E(ELEC)=-22920.281 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=33.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18043.660 grad(E)=1.966 E(BOND)=593.766 E(ANGL)=257.440 | | E(DIHE)=2278.315 E(IMPR)=81.711 E(VDW )=1627.929 E(ELEC)=-22920.138 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=33.955 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-18045.540 grad(E)=2.894 E(BOND)=591.813 E(ANGL)=256.203 | | E(DIHE)=2278.371 E(IMPR)=83.689 E(VDW )=1627.182 E(ELEC)=-22920.036 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=33.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18057.645 grad(E)=2.568 E(BOND)=586.956 E(ANGL)=253.583 | | E(DIHE)=2278.638 E(IMPR)=82.052 E(VDW )=1625.182 E(ELEC)=-22921.274 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=33.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18057.777 grad(E)=2.846 E(BOND)=586.686 E(ANGL)=253.454 | | E(DIHE)=2278.674 E(IMPR)=82.638 E(VDW )=1624.966 E(ELEC)=-22921.417 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=33.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18072.527 grad(E)=1.908 E(BOND)=583.130 E(ANGL)=251.192 | | E(DIHE)=2278.377 E(IMPR)=79.901 E(VDW )=1622.790 E(ELEC)=-22925.296 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-18073.477 grad(E)=2.353 E(BOND)=583.043 E(ANGL)=251.127 | | E(DIHE)=2278.320 E(IMPR)=80.960 E(VDW )=1622.169 E(ELEC)=-22926.550 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=34.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18084.942 grad(E)=2.523 E(BOND)=582.396 E(ANGL)=248.640 | | E(DIHE)=2278.204 E(IMPR)=81.578 E(VDW )=1619.901 E(ELEC)=-22933.251 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=34.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18084.995 grad(E)=2.702 E(BOND)=582.555 E(ANGL)=248.567 | | E(DIHE)=2278.199 E(IMPR)=82.062 E(VDW )=1619.753 E(ELEC)=-22933.738 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=34.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.647 grad(E)=2.148 E(BOND)=584.317 E(ANGL)=245.617 | | E(DIHE)=2278.949 E(IMPR)=80.023 E(VDW )=1617.348 E(ELEC)=-22942.537 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18099.133 grad(E)=2.565 E(BOND)=585.347 E(ANGL)=245.352 | | E(DIHE)=2279.135 E(IMPR)=81.018 E(VDW )=1616.884 E(ELEC)=-22944.528 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=34.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18115.199 grad(E)=1.881 E(BOND)=586.203 E(ANGL)=243.640 | | E(DIHE)=2279.254 E(IMPR)=79.352 E(VDW )=1614.668 E(ELEC)=-22955.992 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=34.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18116.377 grad(E)=2.379 E(BOND)=588.105 E(ANGL)=244.090 | | E(DIHE)=2279.342 E(IMPR)=80.295 E(VDW )=1614.084 E(ELEC)=-22960.024 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=34.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18123.615 grad(E)=4.058 E(BOND)=593.411 E(ANGL)=241.797 | | E(DIHE)=2279.248 E(IMPR)=86.132 E(VDW )=1612.576 E(ELEC)=-22974.526 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=34.666 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18126.185 grad(E)=2.563 E(BOND)=590.357 E(ANGL)=241.984 | | E(DIHE)=2279.256 E(IMPR)=81.209 E(VDW )=1612.940 E(ELEC)=-22969.629 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=34.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18132.765 grad(E)=2.229 E(BOND)=595.345 E(ANGL)=241.069 | | E(DIHE)=2279.509 E(IMPR)=80.161 E(VDW )=1612.277 E(ELEC)=-22978.874 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=34.573 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18133.565 grad(E)=1.551 E(BOND)=593.490 E(ANGL)=240.948 | | E(DIHE)=2279.434 E(IMPR)=79.058 E(VDW )=1612.384 E(ELEC)=-22976.589 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=34.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18137.990 grad(E)=1.167 E(BOND)=592.849 E(ANGL)=240.006 | | E(DIHE)=2279.336 E(IMPR)=78.476 E(VDW )=1612.083 E(ELEC)=-22978.263 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=34.501 | | 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= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-18141.006 grad(E)=1.713 E(BOND)=593.399 E(ANGL)=239.301 | | E(DIHE)=2279.205 E(IMPR)=79.343 E(VDW )=1611.691 E(ELEC)=-22981.185 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=34.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18148.586 grad(E)=2.224 E(BOND)=590.744 E(ANGL)=238.467 | | E(DIHE)=2278.958 E(IMPR)=80.150 E(VDW )=1610.854 E(ELEC)=-22984.689 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=34.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18148.589 grad(E)=2.266 E(BOND)=590.725 E(ANGL)=238.475 | | E(DIHE)=2278.954 E(IMPR)=80.245 E(VDW )=1610.843 E(ELEC)=-22984.756 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18154.276 grad(E)=2.455 E(BOND)=588.449 E(ANGL)=238.975 | | E(DIHE)=2278.684 E(IMPR)=81.323 E(VDW )=1610.402 E(ELEC)=-22988.810 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=33.720 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18154.655 grad(E)=1.912 E(BOND)=588.620 E(ANGL)=238.700 | | E(DIHE)=2278.732 E(IMPR)=80.105 E(VDW )=1610.450 E(ELEC)=-22988.003 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=33.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18160.156 grad(E)=1.260 E(BOND)=586.678 E(ANGL)=238.428 | | E(DIHE)=2278.608 E(IMPR)=79.420 E(VDW )=1610.407 E(ELEC)=-22990.260 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=33.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18160.594 grad(E)=1.578 E(BOND)=586.400 E(ANGL)=238.564 | | E(DIHE)=2278.571 E(IMPR)=80.023 E(VDW )=1610.436 E(ELEC)=-22991.098 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=33.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18164.661 grad(E)=1.485 E(BOND)=585.339 E(ANGL)=238.214 | | E(DIHE)=2278.467 E(IMPR)=79.527 E(VDW )=1610.650 E(ELEC)=-22993.278 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=33.563 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18164.662 grad(E)=1.495 E(BOND)=585.338 E(ANGL)=238.216 | | E(DIHE)=2278.466 E(IMPR)=79.541 E(VDW )=1610.652 E(ELEC)=-22993.293 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=33.563 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18169.243 grad(E)=1.215 E(BOND)=584.637 E(ANGL)=237.420 | | E(DIHE)=2278.133 E(IMPR)=79.249 E(VDW )=1611.019 E(ELEC)=-22996.188 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=33.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18169.559 grad(E)=1.547 E(BOND)=584.686 E(ANGL)=237.352 | | E(DIHE)=2278.029 E(IMPR)=79.848 E(VDW )=1611.177 E(ELEC)=-22997.169 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=33.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18175.624 grad(E)=1.293 E(BOND)=584.966 E(ANGL)=235.936 | | E(DIHE)=2277.836 E(IMPR)=79.632 E(VDW )=1612.069 E(ELEC)=-23002.848 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=33.817 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18175.988 grad(E)=1.627 E(BOND)=585.494 E(ANGL)=235.807 | | E(DIHE)=2277.786 E(IMPR)=80.252 E(VDW )=1612.405 E(ELEC)=-23004.612 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=33.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18178.068 grad(E)=3.020 E(BOND)=588.273 E(ANGL)=235.975 | | E(DIHE)=2277.698 E(IMPR)=83.488 E(VDW )=1614.250 E(ELEC)=-23014.814 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=34.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18179.821 grad(E)=1.679 E(BOND)=586.731 E(ANGL)=235.636 | | E(DIHE)=2277.721 E(IMPR)=80.376 E(VDW )=1613.446 E(ELEC)=-23010.709 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=33.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18184.685 grad(E)=1.093 E(BOND)=588.136 E(ANGL)=235.819 | | E(DIHE)=2277.529 E(IMPR)=79.393 E(VDW )=1614.823 E(ELEC)=-23017.378 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=34.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18185.064 grad(E)=1.361 E(BOND)=589.070 E(ANGL)=236.145 | | E(DIHE)=2277.468 E(IMPR)=79.685 E(VDW )=1615.375 E(ELEC)=-23019.818 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=34.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18189.506 grad(E)=1.082 E(BOND)=589.853 E(ANGL)=235.631 | | E(DIHE)=2277.178 E(IMPR)=79.188 E(VDW )=1617.091 E(ELEC)=-23025.528 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=34.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-18189.920 grad(E)=1.421 E(BOND)=590.627 E(ANGL)=235.689 | | E(DIHE)=2277.072 E(IMPR)=79.598 E(VDW )=1617.845 E(ELEC)=-23027.873 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=34.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-18192.811 grad(E)=2.039 E(BOND)=592.116 E(ANGL)=234.893 | | E(DIHE)=2276.820 E(IMPR)=80.843 E(VDW )=1620.765 E(ELEC)=-23035.497 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=34.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-18193.376 grad(E)=1.394 E(BOND)=591.396 E(ANGL)=234.949 | | E(DIHE)=2276.884 E(IMPR)=79.607 E(VDW )=1619.889 E(ELEC)=-23033.308 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=34.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18196.953 grad(E)=1.151 E(BOND)=591.624 E(ANGL)=234.395 | | E(DIHE)=2276.728 E(IMPR)=79.426 E(VDW )=1622.044 E(ELEC)=-23038.410 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=34.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18196.974 grad(E)=1.241 E(BOND)=591.713 E(ANGL)=234.395 | | E(DIHE)=2276.717 E(IMPR)=79.558 E(VDW )=1622.231 E(ELEC)=-23038.832 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=34.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18200.007 grad(E)=1.336 E(BOND)=591.315 E(ANGL)=234.611 | | E(DIHE)=2276.259 E(IMPR)=79.435 E(VDW )=1624.260 E(ELEC)=-23043.131 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=34.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18200.019 grad(E)=1.422 E(BOND)=591.330 E(ANGL)=234.654 | | E(DIHE)=2276.231 E(IMPR)=79.538 E(VDW )=1624.399 E(ELEC)=-23043.415 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18202.647 grad(E)=1.547 E(BOND)=590.574 E(ANGL)=234.804 | | E(DIHE)=2275.760 E(IMPR)=79.799 E(VDW )=1626.724 E(ELEC)=-23047.630 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=34.558 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18202.697 grad(E)=1.350 E(BOND)=590.604 E(ANGL)=234.741 | | E(DIHE)=2275.815 E(IMPR)=79.521 E(VDW )=1626.436 E(ELEC)=-23047.124 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=34.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18205.977 grad(E)=0.890 E(BOND)=589.262 E(ANGL)=234.313 | | E(DIHE)=2275.803 E(IMPR)=78.593 E(VDW )=1628.369 E(ELEC)=-23049.760 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=34.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18206.458 grad(E)=1.164 E(BOND)=588.909 E(ANGL)=234.342 | | E(DIHE)=2275.812 E(IMPR)=78.682 E(VDW )=1629.491 E(ELEC)=-23051.222 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=34.677 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18208.355 grad(E)=1.742 E(BOND)=587.277 E(ANGL)=234.201 | | E(DIHE)=2275.851 E(IMPR)=78.873 E(VDW )=1631.824 E(ELEC)=-23054.060 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=34.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18208.574 grad(E)=1.288 E(BOND)=587.544 E(ANGL)=234.148 | | E(DIHE)=2275.839 E(IMPR)=78.385 E(VDW )=1631.243 E(ELEC)=-23053.371 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=34.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18210.763 grad(E)=0.862 E(BOND)=586.736 E(ANGL)=234.027 | | E(DIHE)=2275.664 E(IMPR)=77.904 E(VDW )=1632.977 E(ELEC)=-23055.785 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=34.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18210.765 grad(E)=0.892 E(BOND)=586.726 E(ANGL)=234.036 | | E(DIHE)=2275.659 E(IMPR)=77.927 E(VDW )=1633.041 E(ELEC)=-23055.872 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=34.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18212.468 grad(E)=0.651 E(BOND)=586.739 E(ANGL)=233.866 | | E(DIHE)=2275.532 E(IMPR)=77.774 E(VDW )=1633.900 E(ELEC)=-23057.956 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=34.838 | | 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= 60 ------ stepsize= 0.0003 ----------------------- | Etotal =-18213.520 grad(E)=0.908 E(BOND)=587.459 E(ANGL)=234.016 | | E(DIHE)=2275.340 E(IMPR)=78.017 E(VDW )=1635.340 E(ELEC)=-23061.323 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=34.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0005 ----------------------- | Etotal =-18216.320 grad(E)=1.129 E(BOND)=588.207 E(ANGL)=233.287 | | E(DIHE)=2275.376 E(IMPR)=78.612 E(VDW )=1637.978 E(ELEC)=-23067.240 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=34.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18216.321 grad(E)=1.147 E(BOND)=588.233 E(ANGL)=233.284 | | E(DIHE)=2275.377 E(IMPR)=78.642 E(VDW )=1638.023 E(ELEC)=-23067.338 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=34.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18217.552 grad(E)=1.781 E(BOND)=589.423 E(ANGL)=233.530 | | E(DIHE)=2275.163 E(IMPR)=79.669 E(VDW )=1640.946 E(ELEC)=-23073.594 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=34.568 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-18218.115 grad(E)=1.065 E(BOND)=588.833 E(ANGL)=233.324 | | E(DIHE)=2275.236 E(IMPR)=78.607 E(VDW )=1639.874 E(ELEC)=-23071.349 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=34.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18220.089 grad(E)=0.736 E(BOND)=589.264 E(ANGL)=233.258 | | E(DIHE)=2275.038 E(IMPR)=78.161 E(VDW )=1641.550 E(ELEC)=-23074.646 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=34.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18220.254 grad(E)=0.933 E(BOND)=589.605 E(ANGL)=233.335 | | E(DIHE)=2274.965 E(IMPR)=78.279 E(VDW )=1642.212 E(ELEC)=-23075.913 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=34.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-18221.922 grad(E)=0.984 E(BOND)=590.382 E(ANGL)=233.328 | | E(DIHE)=2275.082 E(IMPR)=77.839 E(VDW )=1644.154 E(ELEC)=-23079.916 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=34.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18221.922 grad(E)=0.998 E(BOND)=590.398 E(ANGL)=233.331 | | E(DIHE)=2275.084 E(IMPR)=77.847 E(VDW )=1644.182 E(ELEC)=-23079.972 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=34.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18223.685 grad(E)=0.898 E(BOND)=591.133 E(ANGL)=233.195 | | E(DIHE)=2275.025 E(IMPR)=77.795 E(VDW )=1646.322 E(ELEC)=-23084.334 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=34.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18223.690 grad(E)=0.950 E(BOND)=591.201 E(ANGL)=233.202 | | E(DIHE)=2275.021 E(IMPR)=77.849 E(VDW )=1646.454 E(ELEC)=-23084.597 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=34.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18225.431 grad(E)=0.900 E(BOND)=591.558 E(ANGL)=232.993 | | E(DIHE)=2274.951 E(IMPR)=77.623 E(VDW )=1648.661 E(ELEC)=-23088.380 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=34.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18225.444 grad(E)=0.980 E(BOND)=591.627 E(ANGL)=232.996 | | E(DIHE)=2274.946 E(IMPR)=77.687 E(VDW )=1648.872 E(ELEC)=-23088.733 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=34.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18226.594 grad(E)=1.418 E(BOND)=591.563 E(ANGL)=232.758 | | E(DIHE)=2274.923 E(IMPR)=77.989 E(VDW )=1651.441 E(ELEC)=-23092.398 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=34.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-18226.749 grad(E)=1.025 E(BOND)=591.506 E(ANGL)=232.766 | | E(DIHE)=2274.927 E(IMPR)=77.604 E(VDW )=1650.773 E(ELEC)=-23091.461 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=34.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18228.431 grad(E)=0.666 E(BOND)=590.969 E(ANGL)=232.336 | | E(DIHE)=2274.854 E(IMPR)=77.334 E(VDW )=1652.803 E(ELEC)=-23093.818 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=34.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18228.585 grad(E)=0.839 E(BOND)=590.890 E(ANGL)=232.249 | | E(DIHE)=2274.828 E(IMPR)=77.499 E(VDW )=1653.647 E(ELEC)=-23094.776 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=34.384 | | E(COUP)=0.000 E(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 =-18230.257 grad(E)=0.617 E(BOND)=590.101 E(ANGL)=231.924 | | E(DIHE)=2274.542 E(IMPR)=77.475 E(VDW )=1655.824 E(ELEC)=-23097.181 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=34.409 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18230.506 grad(E)=0.840 E(BOND)=589.891 E(ANGL)=231.881 | | E(DIHE)=2274.387 E(IMPR)=77.739 E(VDW )=1657.072 E(ELEC)=-23098.531 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=34.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-18231.120 grad(E)=1.497 E(BOND)=589.470 E(ANGL)=232.207 | | E(DIHE)=2274.042 E(IMPR)=78.665 E(VDW )=1660.443 E(ELEC)=-23103.038 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=34.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-18231.649 grad(E)=0.823 E(BOND)=589.496 E(ANGL)=231.978 | | E(DIHE)=2274.178 E(IMPR)=77.779 E(VDW )=1659.063 E(ELEC)=-23101.216 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=34.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18232.927 grad(E)=0.670 E(BOND)=589.343 E(ANGL)=232.230 | | E(DIHE)=2274.256 E(IMPR)=77.322 E(VDW )=1660.896 E(ELEC)=-23104.059 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=34.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18232.963 grad(E)=0.786 E(BOND)=589.374 E(ANGL)=232.318 | | E(DIHE)=2274.272 E(IMPR)=77.340 E(VDW )=1661.266 E(ELEC)=-23104.625 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=34.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18234.203 grad(E)=0.896 E(BOND)=589.296 E(ANGL)=232.058 | | E(DIHE)=2274.280 E(IMPR)=77.270 E(VDW )=1663.254 E(ELEC)=-23107.432 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=34.409 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18234.204 grad(E)=0.925 E(BOND)=589.301 E(ANGL)=232.055 | | E(DIHE)=2274.280 E(IMPR)=77.292 E(VDW )=1663.320 E(ELEC)=-23107.524 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18235.525 grad(E)=0.776 E(BOND)=589.454 E(ANGL)=231.898 | | E(DIHE)=2274.195 E(IMPR)=77.012 E(VDW )=1665.369 E(ELEC)=-23110.507 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=34.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18235.530 grad(E)=0.827 E(BOND)=589.484 E(ANGL)=231.899 | | E(DIHE)=2274.190 E(IMPR)=77.043 E(VDW )=1665.514 E(ELEC)=-23110.713 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=34.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18236.888 grad(E)=0.578 E(BOND)=589.911 E(ANGL)=231.786 | | E(DIHE)=2274.056 E(IMPR)=76.718 E(VDW )=1667.202 E(ELEC)=-23113.620 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=34.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18237.003 grad(E)=0.734 E(BOND)=590.182 E(ANGL)=231.811 | | E(DIHE)=2274.009 E(IMPR)=76.806 E(VDW )=1667.867 E(ELEC)=-23114.741 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=34.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-18238.440 grad(E)=0.634 E(BOND)=591.000 E(ANGL)=231.619 | | E(DIHE)=2274.049 E(IMPR)=76.514 E(VDW )=1669.637 E(ELEC)=-23118.305 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=34.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-18238.527 grad(E)=0.801 E(BOND)=591.376 E(ANGL)=231.640 | | E(DIHE)=2274.066 E(IMPR)=76.565 E(VDW )=1670.206 E(ELEC)=-23119.425 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=34.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18238.592 grad(E)=1.763 E(BOND)=592.558 E(ANGL)=231.561 | | E(DIHE)=2273.974 E(IMPR)=77.771 E(VDW )=1672.610 E(ELEC)=-23124.038 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=34.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0002 ----------------------- | Etotal =-18239.306 grad(E)=0.813 E(BOND)=591.881 E(ANGL)=231.534 | | E(DIHE)=2274.016 E(IMPR)=76.621 E(VDW )=1671.422 E(ELEC)=-23121.785 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=34.384 | | E(COUP)=0.000 E(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 =-18240.421 grad(E)=0.541 E(BOND)=592.078 E(ANGL)=231.295 | | E(DIHE)=2273.923 E(IMPR)=76.497 E(VDW )=1672.677 E(ELEC)=-23123.818 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18240.676 grad(E)=0.727 E(BOND)=592.433 E(ANGL)=231.244 | | E(DIHE)=2273.856 E(IMPR)=76.625 E(VDW )=1673.646 E(ELEC)=-23125.356 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=34.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-18241.681 grad(E)=1.006 E(BOND)=592.432 E(ANGL)=231.217 | | E(DIHE)=2273.786 E(IMPR)=76.653 E(VDW )=1675.588 E(ELEC)=-23128.159 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=34.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18241.687 grad(E)=0.931 E(BOND)=592.418 E(ANGL)=231.209 | | E(DIHE)=2273.791 E(IMPR)=76.597 E(VDW )=1675.443 E(ELEC)=-23127.953 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=34.219 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18242.947 grad(E)=0.590 E(BOND)=592.389 E(ANGL)=231.373 | | E(DIHE)=2273.666 E(IMPR)=76.171 E(VDW )=1677.316 E(ELEC)=-23130.605 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18243.027 grad(E)=0.721 E(BOND)=592.473 E(ANGL)=231.487 | | E(DIHE)=2273.628 E(IMPR)=76.187 E(VDW )=1677.932 E(ELEC)=-23131.460 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=34.110 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18244.062 grad(E)=0.626 E(BOND)=592.217 E(ANGL)=231.508 | | E(DIHE)=2273.540 E(IMPR)=76.030 E(VDW )=1679.507 E(ELEC)=-23133.523 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=34.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-18244.157 grad(E)=0.829 E(BOND)=592.192 E(ANGL)=231.567 | | E(DIHE)=2273.506 E(IMPR)=76.148 E(VDW )=1680.154 E(ELEC)=-23134.357 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=34.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18245.153 grad(E)=0.728 E(BOND)=592.088 E(ANGL)=231.588 | | E(DIHE)=2273.613 E(IMPR)=75.736 E(VDW )=1682.462 E(ELEC)=-23137.206 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=33.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18245.167 grad(E)=0.645 E(BOND)=592.069 E(ANGL)=231.568 | | E(DIHE)=2273.601 E(IMPR)=75.713 E(VDW )=1682.215 E(ELEC)=-23136.906 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=33.957 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18246.069 grad(E)=0.464 E(BOND)=591.777 E(ANGL)=231.293 | | E(DIHE)=2273.572 E(IMPR)=75.633 E(VDW )=1683.448 E(ELEC)=-23138.370 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=33.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-18246.327 grad(E)=0.662 E(BOND)=591.681 E(ANGL)=231.162 | | E(DIHE)=2273.551 E(IMPR)=75.803 E(VDW )=1684.565 E(ELEC)=-23139.675 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=33.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-18247.419 grad(E)=0.718 E(BOND)=591.640 E(ANGL)=230.608 | | E(DIHE)=2273.543 E(IMPR)=76.029 E(VDW )=1686.880 E(ELEC)=-23142.773 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=34.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18247.423 grad(E)=0.677 E(BOND)=591.625 E(ANGL)=230.628 | | E(DIHE)=2273.542 E(IMPR)=75.983 E(VDW )=1686.749 E(ELEC)=-23142.600 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=34.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18248.244 grad(E)=0.991 E(BOND)=592.066 E(ANGL)=230.502 | | E(DIHE)=2273.535 E(IMPR)=76.164 E(VDW )=1688.993 E(ELEC)=-23146.248 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=34.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-18248.299 grad(E)=0.782 E(BOND)=591.929 E(ANGL)=230.495 | | E(DIHE)=2273.535 E(IMPR)=76.000 E(VDW )=1688.540 E(ELEC)=-23145.521 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=34.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18249.134 grad(E)=0.695 E(BOND)=592.503 E(ANGL)=230.447 | | E(DIHE)=2273.486 E(IMPR)=75.856 E(VDW )=1690.351 E(ELEC)=-23148.595 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=34.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-18249.136 grad(E)=0.663 E(BOND)=592.469 E(ANGL)=230.444 | | E(DIHE)=2273.488 E(IMPR)=75.837 E(VDW )=1690.268 E(ELEC)=-23148.455 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=34.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18250.004 grad(E)=0.505 E(BOND)=592.753 E(ANGL)=230.367 | | E(DIHE)=2273.412 E(IMPR)=75.528 E(VDW )=1691.520 E(ELEC)=-23150.501 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=34.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18250.220 grad(E)=0.739 E(BOND)=593.114 E(ANGL)=230.398 | | E(DIHE)=2273.356 E(IMPR)=75.508 E(VDW )=1692.541 E(ELEC)=-23152.143 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=34.348 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18250.761 grad(E)=1.140 E(BOND)=593.681 E(ANGL)=230.264 | | E(DIHE)=2273.147 E(IMPR)=75.691 E(VDW )=1694.731 E(ELEC)=-23155.500 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=34.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-18250.942 grad(E)=0.718 E(BOND)=593.436 E(ANGL)=230.269 | | E(DIHE)=2273.215 E(IMPR)=75.375 E(VDW )=1693.994 E(ELEC)=-23154.382 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=34.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18251.823 grad(E)=0.550 E(BOND)=593.605 E(ANGL)=230.091 | | E(DIHE)=2273.059 E(IMPR)=75.328 E(VDW )=1695.282 E(ELEC)=-23156.466 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=34.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18251.905 grad(E)=0.718 E(BOND)=593.751 E(ANGL)=230.063 | | E(DIHE)=2272.997 E(IMPR)=75.455 E(VDW )=1695.818 E(ELEC)=-23157.321 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=34.618 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18252.624 grad(E)=0.899 E(BOND)=594.076 E(ANGL)=230.015 | | E(DIHE)=2272.889 E(IMPR)=75.617 E(VDW )=1697.596 E(ELEC)=-23160.262 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=34.732 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-18252.673 grad(E)=0.703 E(BOND)=593.975 E(ANGL)=230.003 | | E(DIHE)=2272.909 E(IMPR)=75.454 E(VDW )=1697.234 E(ELEC)=-23159.670 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=34.708 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18253.623 grad(E)=0.491 E(BOND)=594.053 E(ANGL)=229.929 | | E(DIHE)=2272.888 E(IMPR)=75.484 E(VDW )=1698.572 E(ELEC)=-23162.005 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=34.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-18253.709 grad(E)=0.629 E(BOND)=594.167 E(ANGL)=229.955 | | E(DIHE)=2272.882 E(IMPR)=75.639 E(VDW )=1699.123 E(ELEC)=-23162.951 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=34.780 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18254.711 grad(E)=0.523 E(BOND)=593.965 E(ANGL)=229.857 | | E(DIHE)=2272.974 E(IMPR)=75.570 E(VDW )=1700.706 E(ELEC)=-23165.273 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=34.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18254.757 grad(E)=0.640 E(BOND)=593.976 E(ANGL)=229.870 | | E(DIHE)=2273.002 E(IMPR)=75.654 E(VDW )=1701.130 E(ELEC)=-23165.884 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=34.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18255.498 grad(E)=0.923 E(BOND)=593.541 E(ANGL)=229.918 | | E(DIHE)=2272.885 E(IMPR)=75.882 E(VDW )=1703.205 E(ELEC)=-23168.403 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=34.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-18255.567 grad(E)=0.699 E(BOND)=593.585 E(ANGL)=229.870 | | E(DIHE)=2272.910 E(IMPR)=75.696 E(VDW )=1702.731 E(ELEC)=-23167.836 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=34.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18256.215 grad(E)=0.741 E(BOND)=593.269 E(ANGL)=230.094 | | E(DIHE)=2272.857 E(IMPR)=75.493 E(VDW )=1704.400 E(ELEC)=-23169.761 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=34.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18256.242 grad(E)=0.605 E(BOND)=593.296 E(ANGL)=230.040 | | E(DIHE)=2272.865 E(IMPR)=75.439 E(VDW )=1704.119 E(ELEC)=-23169.440 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=34.732 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18256.956 grad(E)=0.432 E(BOND)=593.100 E(ANGL)=229.903 | | E(DIHE)=2272.871 E(IMPR)=75.228 E(VDW )=1705.209 E(ELEC)=-23170.656 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=34.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-18257.106 grad(E)=0.601 E(BOND)=593.075 E(ANGL)=229.872 | | E(DIHE)=2272.878 E(IMPR)=75.237 E(VDW )=1705.992 E(ELEC)=-23171.517 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=34.631 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-18257.552 grad(E)=0.966 E(BOND)=593.247 E(ANGL)=229.792 | | E(DIHE)=2272.810 E(IMPR)=75.579 E(VDW )=1707.867 E(ELEC)=-23174.105 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=34.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-18257.683 grad(E)=0.625 E(BOND)=593.146 E(ANGL)=229.789 | | E(DIHE)=2272.831 E(IMPR)=75.276 E(VDW )=1707.258 E(ELEC)=-23173.272 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=34.552 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18258.452 grad(E)=0.450 E(BOND)=593.309 E(ANGL)=229.705 | | E(DIHE)=2272.638 E(IMPR)=75.328 E(VDW )=1708.500 E(ELEC)=-23175.140 | | E(HARM)=0.000 E(CDIH)=2.736 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18258.548 grad(E)=0.598 E(BOND)=593.485 E(ANGL)=229.720 | | E(DIHE)=2272.545 E(IMPR)=75.475 E(VDW )=1709.126 E(ELEC)=-23176.070 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=34.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18258.887 grad(E)=1.122 E(BOND)=593.723 E(ANGL)=229.507 | | E(DIHE)=2272.297 E(IMPR)=76.112 E(VDW )=1710.823 E(ELEC)=-23178.377 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=34.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-18259.052 grad(E)=0.679 E(BOND)=593.594 E(ANGL)=229.556 | | E(DIHE)=2272.386 E(IMPR)=75.671 E(VDW )=1710.201 E(ELEC)=-23177.539 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=34.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-18259.739 grad(E)=0.412 E(BOND)=593.760 E(ANGL)=229.410 | | E(DIHE)=2272.271 E(IMPR)=75.664 E(VDW )=1711.266 E(ELEC)=-23179.104 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=34.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18259.843 grad(E)=0.519 E(BOND)=593.946 E(ANGL)=229.382 | | E(DIHE)=2272.208 E(IMPR)=75.785 E(VDW )=1711.881 E(ELEC)=-23179.994 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=34.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18260.507 grad(E)=0.420 E(BOND)=594.304 E(ANGL)=229.265 | | E(DIHE)=2272.157 E(IMPR)=75.753 E(VDW )=1712.788 E(ELEC)=-23181.672 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-18260.663 grad(E)=0.627 E(BOND)=594.700 E(ANGL)=229.252 | | E(DIHE)=2272.122 E(IMPR)=75.869 E(VDW )=1713.498 E(ELEC)=-23182.967 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=34.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18260.930 grad(E)=1.083 E(BOND)=595.422 E(ANGL)=229.693 | | E(DIHE)=2271.923 E(IMPR)=76.095 E(VDW )=1715.048 E(ELEC)=-23185.907 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=34.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-18261.152 grad(E)=0.595 E(BOND)=595.082 E(ANGL)=229.483 | | E(DIHE)=2272.002 E(IMPR)=75.765 E(VDW )=1714.419 E(ELEC)=-23184.725 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=34.094 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18261.770 grad(E)=0.385 E(BOND)=595.150 E(ANGL)=229.744 | | E(DIHE)=2271.827 E(IMPR)=75.639 E(VDW )=1715.203 E(ELEC)=-23186.125 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=34.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18261.886 grad(E)=0.505 E(BOND)=595.290 E(ANGL)=229.976 | | E(DIHE)=2271.715 E(IMPR)=75.677 E(VDW )=1715.729 E(ELEC)=-23187.050 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=34.072 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18262.565 grad(E)=0.405 E(BOND)=595.072 E(ANGL)=229.852 | | E(DIHE)=2271.742 E(IMPR)=75.573 E(VDW )=1716.578 E(ELEC)=-23188.197 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=34.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18262.625 grad(E)=0.530 E(BOND)=595.047 E(ANGL)=229.844 | | E(DIHE)=2271.758 E(IMPR)=75.625 E(VDW )=1716.921 E(ELEC)=-23188.653 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=34.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-18263.326 grad(E)=0.608 E(BOND)=594.669 E(ANGL)=229.864 | | E(DIHE)=2271.760 E(IMPR)=75.703 E(VDW )=1717.917 E(ELEC)=-23190.100 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=34.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18263.328 grad(E)=0.577 E(BOND)=594.678 E(ANGL)=229.856 | | E(DIHE)=2271.760 E(IMPR)=75.682 E(VDW )=1717.866 E(ELEC)=-23190.028 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=34.110 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18263.699 grad(E)=0.841 E(BOND)=594.477 E(ANGL)=230.067 | | E(DIHE)=2271.787 E(IMPR)=75.900 E(VDW )=1718.766 E(ELEC)=-23191.529 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=34.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18263.805 grad(E)=0.541 E(BOND)=594.501 E(ANGL)=229.974 | | E(DIHE)=2271.777 E(IMPR)=75.678 E(VDW )=1718.475 E(ELEC)=-23191.051 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=34.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18264.333 grad(E)=0.445 E(BOND)=594.415 E(ANGL)=230.030 | | E(DIHE)=2271.762 E(IMPR)=75.646 E(VDW )=1718.998 E(ELEC)=-23191.995 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=34.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18264.370 grad(E)=0.569 E(BOND)=594.426 E(ANGL)=230.074 | | E(DIHE)=2271.758 E(IMPR)=75.708 E(VDW )=1719.183 E(ELEC)=-23192.321 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=34.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18264.705 grad(E)=0.776 E(BOND)=594.523 E(ANGL)=230.009 | | E(DIHE)=2271.684 E(IMPR)=75.914 E(VDW )=1719.902 E(ELEC)=-23193.561 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=34.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-18264.772 grad(E)=0.527 E(BOND)=594.470 E(ANGL)=230.012 | | E(DIHE)=2271.705 E(IMPR)=75.736 E(VDW )=1719.692 E(ELEC)=-23193.203 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=34.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18265.278 grad(E)=0.360 E(BOND)=594.477 E(ANGL)=229.774 | | E(DIHE)=2271.683 E(IMPR)=75.671 E(VDW )=1720.129 E(ELEC)=-23193.867 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=34.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-18265.426 grad(E)=0.492 E(BOND)=594.593 E(ANGL)=229.628 | | E(DIHE)=2271.668 E(IMPR)=75.725 E(VDW )=1720.530 E(ELEC)=-23194.463 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=34.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18265.873 grad(E)=0.761 E(BOND)=594.658 E(ANGL)=229.485 | | E(DIHE)=2271.648 E(IMPR)=75.909 E(VDW )=1721.299 E(ELEC)=-23195.780 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=34.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18265.896 grad(E)=0.619 E(BOND)=594.627 E(ANGL)=229.498 | | E(DIHE)=2271.651 E(IMPR)=75.810 E(VDW )=1721.160 E(ELEC)=-23195.546 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=34.198 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18266.447 grad(E)=0.399 E(BOND)=594.783 E(ANGL)=229.367 | | E(DIHE)=2271.622 E(IMPR)=75.761 E(VDW )=1721.799 E(ELEC)=-23196.693 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=34.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18266.465 grad(E)=0.466 E(BOND)=594.844 E(ANGL)=229.357 | | E(DIHE)=2271.616 E(IMPR)=75.800 E(VDW )=1721.936 E(ELEC)=-23196.935 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=34.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18266.934 grad(E)=0.338 E(BOND)=595.151 E(ANGL)=229.179 | | E(DIHE)=2271.626 E(IMPR)=75.748 E(VDW )=1722.369 E(ELEC)=-23197.958 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=34.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-18267.058 grad(E)=0.484 E(BOND)=595.494 E(ANGL)=229.083 | | E(DIHE)=2271.638 E(IMPR)=75.822 E(VDW )=1722.738 E(ELEC)=-23198.814 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=34.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18267.557 grad(E)=0.590 E(BOND)=595.886 E(ANGL)=228.915 | | E(DIHE)=2271.624 E(IMPR)=75.752 E(VDW )=1723.624 E(ELEC)=-23200.305 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=34.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18267.570 grad(E)=0.505 E(BOND)=595.813 E(ANGL)=228.926 | | E(DIHE)=2271.625 E(IMPR)=75.716 E(VDW )=1723.502 E(ELEC)=-23200.103 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=34.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18267.995 grad(E)=0.589 E(BOND)=595.782 E(ANGL)=228.882 | | E(DIHE)=2271.659 E(IMPR)=75.839 E(VDW )=1724.227 E(ELEC)=-23201.236 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=34.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18268.008 grad(E)=0.498 E(BOND)=595.771 E(ANGL)=228.878 | | E(DIHE)=2271.654 E(IMPR)=75.776 E(VDW )=1724.121 E(ELEC)=-23201.073 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=34.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18268.473 grad(E)=0.449 E(BOND)=595.647 E(ANGL)=228.976 | | E(DIHE)=2271.813 E(IMPR)=75.585 E(VDW )=1724.643 E(ELEC)=-23201.939 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=34.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18268.477 grad(E)=0.493 E(BOND)=595.646 E(ANGL)=228.993 | | E(DIHE)=2271.829 E(IMPR)=75.589 E(VDW )=1724.697 E(ELEC)=-23202.028 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=34.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-18268.819 grad(E)=0.660 E(BOND)=595.619 E(ANGL)=229.176 | | E(DIHE)=2271.771 E(IMPR)=75.651 E(VDW )=1725.188 E(ELEC)=-23203.036 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-18268.843 grad(E)=0.515 E(BOND)=595.607 E(ANGL)=229.128 | | E(DIHE)=2271.782 E(IMPR)=75.576 E(VDW )=1725.086 E(ELEC)=-23202.831 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=34.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18269.268 grad(E)=0.375 E(BOND)=595.553 E(ANGL)=229.370 | | E(DIHE)=2271.575 E(IMPR)=75.547 E(VDW )=1725.456 E(ELEC)=-23203.603 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=34.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18269.279 grad(E)=0.436 E(BOND)=595.562 E(ANGL)=229.429 | | E(DIHE)=2271.535 E(IMPR)=75.580 E(VDW )=1725.529 E(ELEC)=-23203.752 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=34.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18269.661 grad(E)=0.432 E(BOND)=595.325 E(ANGL)=229.569 | | E(DIHE)=2271.433 E(IMPR)=75.584 E(VDW )=1725.815 E(ELEC)=-23204.203 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=34.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-18269.681 grad(E)=0.541 E(BOND)=595.278 E(ANGL)=229.622 | | E(DIHE)=2271.405 E(IMPR)=75.637 E(VDW )=1725.897 E(ELEC)=-23204.330 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=34.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18270.032 grad(E)=0.486 E(BOND)=595.086 E(ANGL)=229.574 | | E(DIHE)=2271.330 E(IMPR)=75.743 E(VDW )=1726.205 E(ELEC)=-23204.766 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=34.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18270.038 grad(E)=0.429 E(BOND)=595.098 E(ANGL)=229.574 | | E(DIHE)=2271.338 E(IMPR)=75.704 E(VDW )=1726.170 E(ELEC)=-23204.718 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=34.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18270.377 grad(E)=0.296 E(BOND)=595.126 E(ANGL)=229.428 | | E(DIHE)=2271.294 E(IMPR)=75.728 E(VDW )=1726.295 E(ELEC)=-23205.080 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=34.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-18270.494 grad(E)=0.409 E(BOND)=595.230 E(ANGL)=229.325 | | E(DIHE)=2271.251 E(IMPR)=75.849 E(VDW )=1726.428 E(ELEC)=-23205.447 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=34.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18270.869 grad(E)=0.509 E(BOND)=595.456 E(ANGL)=229.342 | | E(DIHE)=2271.173 E(IMPR)=75.910 E(VDW )=1726.607 E(ELEC)=-23206.259 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=34.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18270.872 grad(E)=0.464 E(BOND)=595.428 E(ANGL)=229.334 | | E(DIHE)=2271.179 E(IMPR)=75.884 E(VDW )=1726.591 E(ELEC)=-23206.189 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=34.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18271.245 grad(E)=0.425 E(BOND)=595.566 E(ANGL)=229.585 | | E(DIHE)=2271.096 E(IMPR)=75.844 E(VDW )=1726.742 E(ELEC)=-23206.960 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18271.245 grad(E)=0.420 E(BOND)=595.563 E(ANGL)=229.580 | | E(DIHE)=2271.097 E(IMPR)=75.842 E(VDW )=1726.740 E(ELEC)=-23206.950 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18271.623 grad(E)=0.335 E(BOND)=595.569 E(ANGL)=229.627 | | E(DIHE)=2271.158 E(IMPR)=75.707 E(VDW )=1726.864 E(ELEC)=-23207.421 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=34.204 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18271.645 grad(E)=0.419 E(BOND)=595.598 E(ANGL)=229.658 | | E(DIHE)=2271.179 E(IMPR)=75.712 E(VDW )=1726.905 E(ELEC)=-23207.567 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=34.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-18271.949 grad(E)=0.611 E(BOND)=595.753 E(ANGL)=229.677 | | E(DIHE)=2271.199 E(IMPR)=75.644 E(VDW )=1727.007 E(ELEC)=-23208.166 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=34.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-18271.968 grad(E)=0.485 E(BOND)=595.706 E(ANGL)=229.662 | | E(DIHE)=2271.195 E(IMPR)=75.610 E(VDW )=1726.986 E(ELEC)=-23208.050 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=34.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18272.306 grad(E)=0.379 E(BOND)=595.875 E(ANGL)=229.595 | | E(DIHE)=2271.096 E(IMPR)=75.602 E(VDW )=1727.032 E(ELEC)=-23208.489 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=34.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18272.307 grad(E)=0.399 E(BOND)=595.888 E(ANGL)=229.594 | | E(DIHE)=2271.091 E(IMPR)=75.612 E(VDW )=1727.035 E(ELEC)=-23208.513 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=34.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18272.644 grad(E)=0.287 E(BOND)=595.982 E(ANGL)=229.634 | | E(DIHE)=2271.059 E(IMPR)=75.551 E(VDW )=1727.070 E(ELEC)=-23208.940 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=34.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-18272.737 grad(E)=0.409 E(BOND)=596.134 E(ANGL)=229.713 | | E(DIHE)=2271.033 E(IMPR)=75.569 E(VDW )=1727.105 E(ELEC)=-23209.306 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=34.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18272.777 grad(E)=0.959 E(BOND)=596.283 E(ANGL)=229.816 | | E(DIHE)=2271.005 E(IMPR)=75.848 E(VDW )=1727.199 E(ELEC)=-23209.980 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=34.379 | | 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= 190 ------ stepsize= -0.0002 ----------------------- | Etotal =-18272.962 grad(E)=0.464 E(BOND)=596.185 E(ANGL)=229.749 | | E(DIHE)=2271.018 E(IMPR)=75.562 E(VDW )=1727.152 E(ELEC)=-23209.661 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=34.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-18273.284 grad(E)=0.285 E(BOND)=596.159 E(ANGL)=229.721 | | E(DIHE)=2270.972 E(IMPR)=75.521 E(VDW )=1727.204 E(ELEC)=-23209.925 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=34.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18273.356 grad(E)=0.357 E(BOND)=596.199 E(ANGL)=229.737 | | E(DIHE)=2270.940 E(IMPR)=75.553 E(VDW )=1727.247 E(ELEC)=-23210.119 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=34.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18273.673 grad(E)=0.305 E(BOND)=595.981 E(ANGL)=229.594 | | E(DIHE)=2270.890 E(IMPR)=75.567 E(VDW )=1727.288 E(ELEC)=-23210.088 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=34.409 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18273.722 grad(E)=0.435 E(BOND)=595.897 E(ANGL)=229.539 | | E(DIHE)=2270.863 E(IMPR)=75.633 E(VDW )=1727.314 E(ELEC)=-23210.069 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=34.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18273.905 grad(E)=0.635 E(BOND)=595.657 E(ANGL)=229.464 | | E(DIHE)=2270.833 E(IMPR)=75.726 E(VDW )=1727.353 E(ELEC)=-23210.043 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=34.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18273.966 grad(E)=0.398 E(BOND)=595.716 E(ANGL)=229.476 | | E(DIHE)=2270.842 E(IMPR)=75.611 E(VDW )=1727.339 E(ELEC)=-23210.053 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=34.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18274.245 grad(E)=0.282 E(BOND)=595.579 E(ANGL)=229.461 | | E(DIHE)=2270.854 E(IMPR)=75.543 E(VDW )=1727.320 E(ELEC)=-23210.098 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=34.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18274.289 grad(E)=0.380 E(BOND)=595.532 E(ANGL)=229.474 | | E(DIHE)=2270.861 E(IMPR)=75.561 E(VDW )=1727.312 E(ELEC)=-23210.124 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=34.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18274.595 grad(E)=0.375 E(BOND)=595.576 E(ANGL)=229.633 | | E(DIHE)=2270.865 E(IMPR)=75.442 E(VDW )=1727.216 E(ELEC)=-23210.397 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18274.595 grad(E)=0.387 E(BOND)=595.580 E(ANGL)=229.639 | | E(DIHE)=2270.865 E(IMPR)=75.444 E(VDW )=1727.213 E(ELEC)=-23210.405 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 31 ========== set-i-atoms 15 THR HA set-j-atoms 15 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.203 E(NOE)= 2.057 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.288 E(NOE)= 4.138 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 2 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 2 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.786 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 31 ========== set-i-atoms 15 THR HA set-j-atoms 15 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.203 E(NOE)= 2.057 ========== spectrum 1 restraint 73 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB2 R= 3.595 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.094 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.144 E(NOE)= 1.036 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.083 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.193 E(NOE)= 1.858 ========== spectrum 1 restraint 177 ========== set-i-atoms 42 TRP HD1 set-j-atoms 46 LYS HB2 R= 4.360 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.160 E(NOE)= 1.286 ========== spectrum 1 restraint 267 ========== set-i-atoms 14 LEU HA set-j-atoms 15 THR HG21 15 THR HG22 15 THR HG23 R= 5.225 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.125 E(NOE)= 0.782 ========== spectrum 1 restraint 357 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.895 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.125 E(NOE)= 0.779 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 476 ========== set-i-atoms 76 SER HN set-j-atoms 76 SER HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.614 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.795 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 495 ========== set-i-atoms 7 GLN HN set-j-atoms 7 GLN HB2 R= 3.669 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.732 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.152 E(NOE)= 1.150 ========== spectrum 1 restraint 541 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.781 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.131 E(NOE)= 0.852 ========== spectrum 1 restraint 543 ========== set-i-atoms 48 ASN HN set-j-atoms 49 GLY HN R= 3.467 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 546 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.723 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.113 E(NOE)= 0.633 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.514 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.154 E(NOE)= 1.188 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.288 E(NOE)= 4.138 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.811 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.957 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.167 E(NOE)= 1.402 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.458 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.128 E(NOE)= 0.819 ========== spectrum 1 restraint 651 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.620 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.754 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.124 E(NOE)= 0.766 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.599 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.159 E(NOE)= 1.270 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 25 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 25 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 25.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.246037E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.598 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.597774 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.263 1.329 -0.066 1.093 250.000 ( 7 N | 7 CA ) 1.404 1.458 -0.054 0.729 250.000 ( 76 N | 76 CA ) 1.408 1.458 -0.050 0.633 250.000 ( 81 N | 81 CA ) 1.393 1.458 -0.065 1.041 250.000 ( 91 N | 91 CA ) 1.407 1.458 -0.051 0.653 250.000 ( 90 C | 91 N ) 1.271 1.329 -0.058 0.854 250.000 ( 92 N | 92 CA ) 1.403 1.458 -0.055 0.744 250.000 ( 93 N | 93 CA ) 1.406 1.458 -0.052 0.668 250.000 ( 93 CA | 93 C ) 1.473 1.525 -0.052 0.688 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192222E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 C | 5 N | 5 HN ) 114.139 119.249 -5.110 0.398 50.000 ( 7 HN | 7 N | 7 CA ) 110.775 119.237 -8.462 1.091 50.000 ( 7 CA | 7 CB | 7 HB2 ) 104.130 109.283 -5.154 0.405 50.000 ( 6 C | 7 N | 7 HN ) 125.537 119.249 6.289 0.602 50.000 ( 23 N | 23 CA | 23 C ) 104.660 111.140 -6.480 3.198 250.000 ( 25 CB | 25 CA | 25 C ) 104.868 110.109 -5.241 2.092 250.000 ( 34 HN | 34 N | 34 CA ) 113.722 119.237 -5.515 0.463 50.000 ( 34 CB | 34 CG | 34 HG ) 102.742 109.249 -6.507 0.645 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.609 108.128 5.481 0.458 50.000 ( 46 CA | 46 CB | 46 HB1 ) 102.850 109.283 -6.433 0.630 50.000 ( 46 CA | 46 CB | 46 HB2 ) 115.537 109.283 6.253 0.596 50.000 ( 46 HB1 | 46 CB | 46 HB2 ) 103.271 109.407 -6.136 0.573 50.000 ( 46 CB | 46 CG | 46 CD ) 116.811 111.312 5.499 2.303 250.000 ( 48 N | 48 CA | 48 HA ) 99.757 108.051 -8.294 1.048 50.000 ( 49 N | 49 CA | 49 C ) 105.354 112.500 -7.146 3.889 250.000 ( 65 N | 65 CA | 65 CB ) 115.635 110.476 5.159 2.027 250.000 ( 65 CA | 65 CB | 65 HB2 ) 104.056 109.283 -5.227 0.416 50.000 ( 75 HN | 75 N | 75 CA ) 113.970 119.237 -5.267 0.423 50.000 ( 75 CD | 75 NE | 75 HE ) 113.059 118.099 -5.040 0.387 50.000 ( 81 HN | 81 N | 81 CA ) 110.767 119.237 -8.469 1.092 50.000 ( 81 CA | 81 CB | 81 HB2 ) 103.253 109.283 -6.030 0.554 50.000 ( 80 C | 81 N | 81 HN ) 125.521 119.249 6.272 0.599 50.000 ( 91 CA | 91 CB | 91 HB ) 102.756 108.278 -5.522 0.464 50.000 ( 98 N | 98 CA | 98 C ) 105.490 111.140 -5.649 2.431 250.000 ( 97 C | 98 N | 98 CA ) 126.882 121.654 5.228 2.082 250.000 ( 99 N | 99 CA | 99 HA ) 102.772 108.051 -5.279 0.424 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.132 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13188 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.341 180.000 5.659 0.975 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.636 180.000 5.364 0.877 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.398 180.000 5.602 0.956 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.830 180.000 5.170 0.814 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -168.436 180.000 -11.564 4.074 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.726 180.000 6.274 1.199 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.042 180.000 9.958 3.020 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.650 180.000 6.350 1.228 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.261 180.000 -6.739 1.383 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 166.408 180.000 13.592 5.628 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 162.402 180.000 17.598 9.433 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.635 180.000 -5.365 0.877 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.064 180.000 -5.936 1.074 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 174.387 180.000 5.613 0.960 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.950 180.000 6.050 1.115 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 170.260 180.000 9.740 2.890 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.422 180.000 7.578 1.749 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -173.332 180.000 -6.668 1.354 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.876 180.000 -5.124 0.800 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.622 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.62223 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4928 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4928 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 155576 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3324.001 grad(E)=2.780 E(BOND)=56.862 E(ANGL)=186.786 | | E(DIHE)=454.173 E(IMPR)=75.444 E(VDW )=-369.074 E(ELEC)=-3765.261 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4928 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_2.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= 4928 current= 0 HEAP: maximum use= 2483402 current use= 822672 X-PLOR: total CPU time= 912.2000 s X-PLOR: entry time at 23:01:22 3-Feb-04 X-PLOR: exit time at 23:16:35 3-Feb-04