XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 22:45:13 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 4384.59 COOR>REMARK E-NOE_restraints: 36.7155 COOR>REMARK E-CDIH_restraints: 1.15322 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.541322E-02 COOR>REMARK RMS-CDIH_restraints: 0.393899 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 1 1 4 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 22:36:34 created by user: COOR>ATOM 1 HA GLU 1 1.553 -0.645 -1.940 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.145 1.407 -1.842 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.028000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.521000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.207000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.232000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.713000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.582000 X-PLOR>evaluate ($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= 1670(MAXA= 36000) NBOND= 1654(MAXB= 36000) NTHETA= 2953(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1820(MAXA= 36000) NBOND= 1754(MAXB= 36000) NTHETA= 3003(MAXT= 36000) NGRP= 181(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2468(MAXA= 36000) NBOND= 2186(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1859(MAXA= 36000) NBOND= 1780(MAXB= 36000) NTHETA= 3016(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2507(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1943(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 222(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2591(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2150(MAXA= 36000) NBOND= 1974(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 291(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2798(MAXA= 36000) NBOND= 2406(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2225(MAXA= 36000) NBOND= 2024(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2873(MAXA= 36000) NBOND= 2456(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2882(MAXA= 36000) NBOND= 2462(MAXB= 36000) NTHETA= 3357(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2240(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3143(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2888(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2240(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3143(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2888(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2357(MAXA= 36000) NBOND= 2112(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3005(MAXA= 36000) NBOND= 2544(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2570(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 431(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3218(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2582(MAXA= 36000) NBOND= 2262(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3230(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2855(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3020(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3668(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3113(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3761(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3278(MAXA= 36000) NBOND= 2726(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3926(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3356(MAXA= 36000) NBOND= 2778(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4004(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3464(MAXA= 36000) NBOND= 2850(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4112(MAXA= 36000) NBOND= 3282(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3626(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 783(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4274(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3626(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 783(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4274(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3845(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4493(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 1072(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3938(MAXA= 36000) NBOND= 3166(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4586(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4124(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 3771(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4772(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4298(MAXA= 36000) NBOND= 3406(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5039(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5039(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4397(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5045(MAXA= 36000) NBOND= 3904(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1256(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4397(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5045(MAXA= 36000) NBOND= 3904(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1256(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4460(MAXA= 36000) NBOND= 3514(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5108(MAXA= 36000) NBOND= 3946(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4601(MAXA= 36000) NBOND= 3608(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5249(MAXA= 36000) NBOND= 4040(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4610(MAXA= 36000) NBOND= 3614(MAXB= 36000) NTHETA= 3933(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5258(MAXA= 36000) NBOND= 4046(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4646(MAXA= 36000) NBOND= 3638(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5294(MAXA= 36000) NBOND= 4070(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5357(MAXA= 36000) NBOND= 4112(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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= 4709(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1144(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 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 3 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN: 2 atoms have been selected out of 4709 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 4709 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4709 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 4709 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4709 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4709 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4709 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3123 atoms have been selected out of 4709 SELRPN: 3123 atoms have been selected out of 4709 SELRPN: 3123 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4709 SELRPN: 1586 atoms have been selected out of 4709 SELRPN: 1586 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9369 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 453616 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8820.809 grad(E)=13.790 E(BOND)=105.661 E(ANGL)=133.974 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=949.408 E(ELEC)=-10824.122 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8908.313 grad(E)=12.451 E(BOND)=110.787 E(ANGL)=141.305 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=941.861 E(ELEC)=-10916.537 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9021.661 grad(E)=12.102 E(BOND)=189.240 E(ANGL)=251.407 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=920.176 E(ELEC)=-11196.755 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9175.550 grad(E)=11.045 E(BOND)=303.854 E(ANGL)=182.011 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=903.033 E(ELEC)=-11378.717 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9240.746 grad(E)=11.399 E(BOND)=514.592 E(ANGL)=141.289 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=884.936 E(ELEC)=-11595.833 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9463.178 grad(E)=11.015 E(BOND)=553.807 E(ANGL)=144.281 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=891.393 E(ELEC)=-11866.929 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9602.155 grad(E)=12.846 E(BOND)=846.604 E(ANGL)=167.326 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=917.786 E(ELEC)=-12348.142 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9937.170 grad(E)=15.299 E(BOND)=709.656 E(ANGL)=223.132 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=983.934 E(ELEC)=-12668.163 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9939.297 grad(E)=14.686 E(BOND)=709.643 E(ANGL)=204.968 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=976.868 E(ELEC)=-12645.046 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10280.969 grad(E)=13.455 E(BOND)=692.937 E(ANGL)=214.254 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1037.959 E(ELEC)=-13040.389 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10284.820 grad(E)=12.918 E(BOND)=683.126 E(ANGL)=192.133 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1029.934 E(ELEC)=-13004.283 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10444.988 grad(E)=11.468 E(BOND)=449.007 E(ANGL)=173.485 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1024.313 E(ELEC)=-12906.063 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10446.869 grad(E)=11.149 E(BOND)=464.786 E(ANGL)=165.118 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1024.648 E(ELEC)=-12915.691 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10520.927 grad(E)=10.558 E(BOND)=376.436 E(ANGL)=145.420 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1021.808 E(ELEC)=-12878.860 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10531.207 grad(E)=10.861 E(BOND)=343.374 E(ANGL)=149.621 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1020.649 E(ELEC)=-12859.121 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10586.696 grad(E)=11.025 E(BOND)=285.196 E(ANGL)=212.275 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1007.605 E(ELEC)=-12906.043 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.973 grad(E)=10.914 E(BOND)=288.328 E(ANGL)=205.005 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1008.380 E(ELEC)=-12902.956 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10676.639 grad(E)=10.721 E(BOND)=243.591 E(ANGL)=195.499 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=997.300 E(ELEC)=-12927.299 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453770 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0008 ----------------------- | Etotal =-10732.352 grad(E)=11.463 E(BOND)=243.262 E(ANGL)=188.272 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=986.753 E(ELEC)=-12964.910 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10906.017 grad(E)=11.602 E(BOND)=350.673 E(ANGL)=161.846 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=948.137 E(ELEC)=-13180.944 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10913.391 grad(E)=12.137 E(BOND)=394.178 E(ANGL)=172.242 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=941.446 E(ELEC)=-13235.528 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10946.608 grad(E)=12.670 E(BOND)=746.774 E(ANGL)=205.168 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=897.690 E(ELEC)=-13610.511 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11014.428 grad(E)=10.594 E(BOND)=551.256 E(ANGL)=148.895 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=914.263 E(ELEC)=-13443.112 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11051.002 grad(E)=10.432 E(BOND)=502.691 E(ANGL)=147.016 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=910.822 E(ELEC)=-13425.801 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-11092.895 grad(E)=10.841 E(BOND)=419.334 E(ANGL)=150.610 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=903.026 E(ELEC)=-13380.135 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11133.203 grad(E)=11.998 E(BOND)=375.477 E(ANGL)=218.236 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=909.194 E(ELEC)=-13450.380 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11146.677 grad(E)=10.943 E(BOND)=383.880 E(ANGL)=176.444 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=906.152 E(ELEC)=-13427.423 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11218.455 grad(E)=10.820 E(BOND)=361.871 E(ANGL)=183.216 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=920.247 E(ELEC)=-13498.059 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11228.339 grad(E)=11.127 E(BOND)=370.049 E(ANGL)=193.257 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=931.684 E(ELEC)=-13537.599 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11252.088 grad(E)=12.043 E(BOND)=329.850 E(ANGL)=172.807 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=941.172 E(ELEC)=-13510.188 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11275.414 grad(E)=10.613 E(BOND)=341.578 E(ANGL)=153.549 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=936.765 E(ELEC)=-13521.576 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11317.687 grad(E)=10.431 E(BOND)=352.450 E(ANGL)=150.926 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=941.065 E(ELEC)=-13576.399 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11385.983 grad(E)=11.135 E(BOND)=466.257 E(ANGL)=174.848 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=966.897 E(ELEC)=-13808.255 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 454083 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-11449.536 grad(E)=11.797 E(BOND)=596.569 E(ANGL)=181.617 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1028.227 E(ELEC)=-14070.220 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11464.071 grad(E)=11.025 E(BOND)=538.527 E(ANGL)=164.769 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1004.616 E(ELEC)=-13986.254 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11557.029 grad(E)=10.731 E(BOND)=437.936 E(ANGL)=152.304 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1043.783 E(ELEC)=-14005.323 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11558.252 grad(E)=10.897 E(BOND)=431.002 E(ANGL)=154.701 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1049.555 E(ELEC)=-14007.779 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-11620.714 grad(E)=10.733 E(BOND)=332.371 E(ANGL)=177.838 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1046.940 E(ELEC)=-13992.132 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11622.556 grad(E)=10.587 E(BOND)=340.410 E(ANGL)=170.025 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1047.145 E(ELEC)=-13994.406 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11656.829 grad(E)=10.831 E(BOND)=324.319 E(ANGL)=180.623 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1036.916 E(ELEC)=-14012.957 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | 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 | ------------------------------------------------------------------------------- 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 4709 X-PLOR> vector do (refx=x) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4709 SELRPN: 0 atoms have been selected out of 4709 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14127 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 454134 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 =-11656.829 grad(E)=10.831 E(BOND)=324.319 E(ANGL)=180.623 | | E(DIHE)=723.401 E(IMPR)=53.000 E(VDW )=1036.916 E(ELEC)=-14012.957 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=36.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11667.510 grad(E)=10.534 E(BOND)=318.370 E(ANGL)=178.871 | | E(DIHE)=723.329 E(IMPR)=52.636 E(VDW )=1035.400 E(ELEC)=-14013.855 | | E(HARM)=0.001 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=36.609 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-11750.219 grad(E)=7.997 E(BOND)=275.441 E(ANGL)=165.392 | | E(DIHE)=722.684 E(IMPR)=49.576 E(VDW )=1021.963 E(ELEC)=-14021.935 | | E(HARM)=0.059 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=35.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11853.825 grad(E)=5.611 E(BOND)=259.437 E(ANGL)=149.541 | | E(DIHE)=720.821 E(IMPR)=42.783 E(VDW )=984.747 E(ELEC)=-14045.542 | | E(HARM)=0.772 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=32.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11942.521 grad(E)=4.261 E(BOND)=260.696 E(ANGL)=139.827 | | E(DIHE)=719.395 E(IMPR)=36.603 E(VDW )=949.188 E(ELEC)=-14079.740 | | E(HARM)=1.313 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=29.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12021.467 grad(E)=6.383 E(BOND)=336.534 E(ANGL)=135.336 | | E(DIHE)=716.535 E(IMPR)=30.960 E(VDW )=883.114 E(ELEC)=-14152.379 | | E(HARM)=3.862 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=22.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12164.940 grad(E)=6.270 E(BOND)=389.650 E(ANGL)=151.257 | | E(DIHE)=712.781 E(IMPR)=35.381 E(VDW )=796.002 E(ELEC)=-14281.759 | | E(HARM)=11.993 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=14.403 | | 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= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-12167.616 grad(E)=5.408 E(BOND)=370.329 E(ANGL)=145.239 | | E(DIHE)=713.173 E(IMPR)=34.591 E(VDW )=804.812 E(ELEC)=-14266.358 | | E(HARM)=10.698 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=15.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12268.948 grad(E)=4.940 E(BOND)=366.919 E(ANGL)=156.483 | | E(DIHE)=710.524 E(IMPR)=37.763 E(VDW )=754.636 E(ELEC)=-14331.690 | | E(HARM)=19.121 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=11.800 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12269.391 grad(E)=5.228 E(BOND)=371.455 E(ANGL)=158.355 | | E(DIHE)=710.361 E(IMPR)=38.092 E(VDW )=751.537 E(ELEC)=-14336.275 | | E(HARM)=19.848 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=11.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12372.513 grad(E)=4.490 E(BOND)=317.270 E(ANGL)=173.329 | | E(DIHE)=708.011 E(IMPR)=43.959 E(VDW )=715.698 E(ELEC)=-14375.061 | | E(HARM)=30.376 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=10.082 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12375.090 grad(E)=5.078 E(BOND)=319.278 E(ANGL)=178.697 | | E(DIHE)=707.631 E(IMPR)=45.242 E(VDW )=709.884 E(ELEC)=-14382.171 | | E(HARM)=32.719 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12436.510 grad(E)=5.715 E(BOND)=292.500 E(ANGL)=196.108 | | E(DIHE)=705.984 E(IMPR)=52.190 E(VDW )=682.936 E(ELEC)=-14424.946 | | E(HARM)=46.809 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=9.552 | | 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= 14 ------ stepsize= -0.0002 ----------------------- | Etotal =-12446.112 grad(E)=4.166 E(BOND)=279.938 E(ANGL)=186.916 | | E(DIHE)=706.398 E(IMPR)=50.105 E(VDW )=689.469 E(ELEC)=-14413.506 | | E(HARM)=42.565 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=9.583 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12507.156 grad(E)=3.335 E(BOND)=260.342 E(ANGL)=176.462 | | E(DIHE)=705.254 E(IMPR)=53.230 E(VDW )=677.718 E(ELEC)=-14440.384 | | E(HARM)=49.320 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=9.609 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12510.789 grad(E)=4.080 E(BOND)=265.072 E(ANGL)=176.595 | | E(DIHE)=704.911 E(IMPR)=54.360 E(VDW )=674.480 E(ELEC)=-14448.693 | | E(HARM)=51.692 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=9.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12572.605 grad(E)=3.934 E(BOND)=267.650 E(ANGL)=166.046 | | E(DIHE)=703.943 E(IMPR)=59.311 E(VDW )=667.285 E(ELEC)=-14510.056 | | E(HARM)=62.034 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=10.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12572.715 grad(E)=3.775 E(BOND)=265.655 E(ANGL)=165.959 | | E(DIHE)=703.977 E(IMPR)=59.074 E(VDW )=667.505 E(ELEC)=-14507.579 | | E(HARM)=61.561 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=10.136 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12629.818 grad(E)=3.481 E(BOND)=286.578 E(ANGL)=159.909 | | E(DIHE)=703.544 E(IMPR)=61.629 E(VDW )=663.776 E(ELEC)=-14590.493 | | E(HARM)=72.406 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12629.835 grad(E)=3.542 E(BOND)=287.665 E(ANGL)=159.998 | | E(DIHE)=703.539 E(IMPR)=61.686 E(VDW )=663.736 E(ELEC)=-14591.954 | | E(HARM)=72.619 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=11.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12675.066 grad(E)=3.724 E(BOND)=317.002 E(ANGL)=155.930 | | E(DIHE)=702.485 E(IMPR)=63.909 E(VDW )=661.252 E(ELEC)=-14675.042 | | E(HARM)=84.993 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=12.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12675.672 grad(E)=3.321 E(BOND)=310.049 E(ANGL)=155.337 | | E(DIHE)=702.591 E(IMPR)=63.638 E(VDW )=661.393 E(ELEC)=-14666.459 | | E(HARM)=83.603 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=12.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12725.155 grad(E)=2.940 E(BOND)=324.289 E(ANGL)=150.063 | | E(DIHE)=701.494 E(IMPR)=63.786 E(VDW )=660.651 E(ELEC)=-14734.692 | | E(HARM)=94.914 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=12.425 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-12727.862 grad(E)=3.671 E(BOND)=337.320 E(ANGL)=150.624 | | E(DIHE)=701.177 E(IMPR)=63.956 E(VDW )=660.740 E(ELEC)=-14754.850 | | E(HARM)=98.582 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=12.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12785.775 grad(E)=3.599 E(BOND)=342.384 E(ANGL)=150.404 | | E(DIHE)=700.123 E(IMPR)=64.490 E(VDW )=660.463 E(ELEC)=-14835.598 | | E(HARM)=116.472 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=13.190 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12786.412 grad(E)=3.987 E(BOND)=347.276 E(ANGL)=151.559 | | E(DIHE)=700.005 E(IMPR)=64.652 E(VDW )=660.612 E(ELEC)=-14845.008 | | E(HARM)=118.760 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=13.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12846.795 grad(E)=3.519 E(BOND)=320.080 E(ANGL)=164.164 | | E(DIHE)=698.619 E(IMPR)=64.777 E(VDW )=661.204 E(ELEC)=-14915.018 | | E(HARM)=142.778 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=13.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12846.872 grad(E)=3.631 E(BOND)=320.578 E(ANGL)=165.071 | | E(DIHE)=698.570 E(IMPR)=64.815 E(VDW )=661.295 E(ELEC)=-14917.618 | | E(HARM)=143.752 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=14.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12888.303 grad(E)=3.633 E(BOND)=291.377 E(ANGL)=176.454 | | E(DIHE)=697.127 E(IMPR)=65.000 E(VDW )=664.065 E(ELEC)=-14963.554 | | E(HARM)=164.719 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=14.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12888.931 grad(E)=3.270 E(BOND)=290.521 E(ANGL)=174.443 | | E(DIHE)=697.281 E(IMPR)=64.948 E(VDW )=663.659 E(ELEC)=-14958.539 | | E(HARM)=162.292 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=14.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12924.750 grad(E)=3.015 E(BOND)=274.100 E(ANGL)=174.399 | | E(DIHE)=696.475 E(IMPR)=65.199 E(VDW )=666.465 E(ELEC)=-14992.943 | | E(HARM)=175.853 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=14.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12925.102 grad(E)=3.269 E(BOND)=275.100 E(ANGL)=174.894 | | E(DIHE)=696.388 E(IMPR)=65.244 E(VDW )=666.827 E(ELEC)=-14996.704 | | E(HARM)=177.419 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=14.289 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12966.810 grad(E)=3.011 E(BOND)=272.148 E(ANGL)=171.351 | | E(DIHE)=694.999 E(IMPR)=64.421 E(VDW )=669.374 E(ELEC)=-15046.284 | | E(HARM)=191.891 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=13.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12967.840 grad(E)=3.453 E(BOND)=276.408 E(ANGL)=172.047 | | E(DIHE)=694.749 E(IMPR)=64.317 E(VDW )=669.973 E(ELEC)=-15055.421 | | E(HARM)=194.752 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=13.840 | | 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 454463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13012.657 grad(E)=3.067 E(BOND)=289.171 E(ANGL)=173.599 | | E(DIHE)=692.447 E(IMPR)=64.306 E(VDW )=672.363 E(ELEC)=-15132.712 | | E(HARM)=212.967 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=13.443 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13012.744 grad(E)=3.197 E(BOND)=291.127 E(ANGL)=174.125 | | E(DIHE)=692.344 E(IMPR)=64.330 E(VDW )=672.519 E(ELEC)=-15136.287 | | E(HARM)=213.873 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=13.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13047.504 grad(E)=3.188 E(BOND)=315.188 E(ANGL)=180.319 | | E(DIHE)=690.402 E(IMPR)=63.699 E(VDW )=676.055 E(ELEC)=-15218.635 | | E(HARM)=231.216 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=13.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-13048.044 grad(E)=2.829 E(BOND)=309.155 E(ANGL)=178.937 | | E(DIHE)=690.610 E(IMPR)=63.729 E(VDW )=675.583 E(ELEC)=-15209.548 | | E(HARM)=229.189 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=13.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13080.184 grad(E)=2.550 E(BOND)=321.029 E(ANGL)=177.535 | | E(DIHE)=689.261 E(IMPR)=63.971 E(VDW )=678.858 E(ELEC)=-15266.475 | | E(HARM)=241.529 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=13.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13080.846 grad(E)=2.925 E(BOND)=326.641 E(ANGL)=178.040 | | E(DIHE)=689.046 E(IMPR)=64.050 E(VDW )=679.493 E(ELEC)=-15275.945 | | E(HARM)=243.702 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=13.241 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14127 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13324.548 grad(E)=3.040 E(BOND)=326.641 E(ANGL)=178.040 | | E(DIHE)=689.046 E(IMPR)=64.050 E(VDW )=679.493 E(ELEC)=-15275.945 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=13.241 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13333.283 grad(E)=2.335 E(BOND)=319.884 E(ANGL)=177.107 | | E(DIHE)=688.973 E(IMPR)=64.088 E(VDW )=678.736 E(ELEC)=-15276.091 | | E(HARM)=0.006 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=13.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13344.324 grad(E)=2.140 E(BOND)=313.043 E(ANGL)=175.745 | | E(DIHE)=688.759 E(IMPR)=64.229 E(VDW )=676.551 E(ELEC)=-15276.523 | | E(HARM)=0.088 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=13.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13359.809 grad(E)=1.608 E(BOND)=301.963 E(ANGL)=173.051 | | E(DIHE)=688.578 E(IMPR)=64.523 E(VDW )=675.228 E(ELEC)=-15277.120 | | E(HARM)=0.201 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=12.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13367.550 grad(E)=2.435 E(BOND)=296.991 E(ANGL)=171.891 | | E(DIHE)=688.338 E(IMPR)=65.064 E(VDW )=673.596 E(ELEC)=-15277.937 | | E(HARM)=0.524 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=12.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13394.831 grad(E)=2.196 E(BOND)=282.479 E(ANGL)=174.676 | | E(DIHE)=688.031 E(IMPR)=66.123 E(VDW )=671.221 E(ELEC)=-15292.994 | | E(HARM)=1.643 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=12.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13395.622 grad(E)=2.586 E(BOND)=282.449 E(ANGL)=176.587 | | E(DIHE)=687.974 E(IMPR)=66.438 E(VDW )=670.866 E(ELEC)=-15296.033 | | E(HARM)=1.970 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=12.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13420.866 grad(E)=2.567 E(BOND)=283.174 E(ANGL)=188.777 | | E(DIHE)=686.819 E(IMPR)=68.834 E(VDW )=667.686 E(ELEC)=-15335.198 | | E(HARM)=4.676 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=11.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13421.120 grad(E)=2.326 E(BOND)=281.413 E(ANGL)=187.056 | | E(DIHE)=686.921 E(IMPR)=68.581 E(VDW )=667.904 E(ELEC)=-15331.646 | | E(HARM)=4.369 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=11.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13444.804 grad(E)=2.102 E(BOND)=292.839 E(ANGL)=194.560 | | E(DIHE)=686.107 E(IMPR)=70.241 E(VDW )=667.230 E(ELEC)=-15376.073 | | E(HARM)=7.072 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=11.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13445.372 grad(E)=2.445 E(BOND)=297.744 E(ANGL)=196.508 | | E(DIHE)=685.960 E(IMPR)=70.581 E(VDW )=667.203 E(ELEC)=-15384.126 | | E(HARM)=7.660 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=11.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13472.950 grad(E)=2.368 E(BOND)=319.215 E(ANGL)=201.458 | | E(DIHE)=685.138 E(IMPR)=72.820 E(VDW )=669.851 E(ELEC)=-15445.879 | | E(HARM)=12.115 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=10.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13473.463 grad(E)=2.710 E(BOND)=325.436 E(ANGL)=202.859 | | E(DIHE)=685.010 E(IMPR)=73.202 E(VDW )=670.376 E(ELEC)=-15455.579 | | E(HARM)=12.944 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=10.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13505.746 grad(E)=2.422 E(BOND)=339.743 E(ANGL)=208.400 | | E(DIHE)=683.486 E(IMPR)=75.327 E(VDW )=675.675 E(ELEC)=-15520.232 | | E(HARM)=20.086 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=10.576 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13506.520 grad(E)=2.819 E(BOND)=345.887 E(ANGL)=210.462 | | E(DIHE)=683.212 E(IMPR)=75.744 E(VDW )=676.820 E(ELEC)=-15531.998 | | E(HARM)=21.611 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=10.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13539.756 grad(E)=2.843 E(BOND)=342.630 E(ANGL)=219.893 | | E(DIHE)=681.567 E(IMPR)=77.674 E(VDW )=685.274 E(ELEC)=-15591.618 | | E(HARM)=33.129 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=10.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13539.757 grad(E)=2.851 E(BOND)=342.687 E(ANGL)=219.939 | | E(DIHE)=681.562 E(IMPR)=77.680 E(VDW )=685.301 E(ELEC)=-15591.788 | | E(HARM)=33.166 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=10.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13569.906 grad(E)=2.964 E(BOND)=326.014 E(ANGL)=232.359 | | E(DIHE)=680.300 E(IMPR)=78.595 E(VDW )=695.081 E(ELEC)=-15642.437 | | E(HARM)=47.695 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=11.066 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-13570.188 grad(E)=2.696 E(BOND)=325.255 E(ANGL)=230.837 | | E(DIHE)=680.410 E(IMPR)=78.501 E(VDW )=694.083 E(ELEC)=-15637.933 | | E(HARM)=46.283 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=11.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 454677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13602.220 grad(E)=2.433 E(BOND)=305.688 E(ANGL)=235.618 | | E(DIHE)=679.103 E(IMPR)=78.149 E(VDW )=702.692 E(ELEC)=-15675.701 | | E(HARM)=59.617 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=11.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13603.279 grad(E)=2.890 E(BOND)=305.843 E(ANGL)=237.487 | | E(DIHE)=678.824 E(IMPR)=78.102 E(VDW )=704.990 E(ELEC)=-15684.111 | | E(HARM)=62.838 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=11.462 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13639.604 grad(E)=2.846 E(BOND)=291.145 E(ANGL)=235.943 | | E(DIHE)=676.931 E(IMPR)=77.320 E(VDW )=719.553 E(ELEC)=-15735.138 | | E(HARM)=81.349 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=11.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13639.898 grad(E)=3.104 E(BOND)=292.013 E(ANGL)=236.289 | | E(DIHE)=676.748 E(IMPR)=77.266 E(VDW )=721.283 E(ELEC)=-15740.272 | | E(HARM)=83.364 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=11.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13682.107 grad(E)=2.812 E(BOND)=291.616 E(ANGL)=230.692 | | E(DIHE)=675.270 E(IMPR)=75.734 E(VDW )=736.417 E(ELEC)=-15812.085 | | E(HARM)=105.596 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=12.491 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13683.241 grad(E)=3.275 E(BOND)=296.413 E(ANGL)=230.849 | | E(DIHE)=674.995 E(IMPR)=75.501 E(VDW )=739.665 E(ELEC)=-15826.102 | | E(HARM)=110.329 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=12.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13728.273 grad(E)=2.781 E(BOND)=314.958 E(ANGL)=230.643 | | E(DIHE)=673.009 E(IMPR)=73.783 E(VDW )=747.868 E(ELEC)=-15923.883 | | E(HARM)=139.644 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=13.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13728.345 grad(E)=2.891 E(BOND)=316.968 E(ANGL)=231.004 | | E(DIHE)=672.929 E(IMPR)=73.729 E(VDW )=748.286 E(ELEC)=-15927.989 | | E(HARM)=140.976 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=13.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13760.931 grad(E)=2.757 E(BOND)=339.063 E(ANGL)=231.801 | | E(DIHE)=671.078 E(IMPR)=72.523 E(VDW )=751.487 E(ELEC)=-16007.635 | | E(HARM)=165.307 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=13.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13761.081 grad(E)=2.575 E(BOND)=336.040 E(ANGL)=231.375 | | E(DIHE)=671.194 E(IMPR)=72.583 E(VDW )=751.157 E(ELEC)=-16002.539 | | E(HARM)=163.667 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=13.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13785.091 grad(E)=2.452 E(BOND)=350.207 E(ANGL)=230.118 | | E(DIHE)=670.117 E(IMPR)=72.295 E(VDW )=752.832 E(ELEC)=-16057.829 | | E(HARM)=182.098 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=13.127 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13785.234 grad(E)=2.267 E(BOND)=347.791 E(ANGL)=229.933 | | E(DIHE)=670.192 E(IMPR)=72.302 E(VDW )=752.628 E(ELEC)=-16053.853 | | E(HARM)=180.719 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=13.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13806.585 grad(E)=2.054 E(BOND)=342.319 E(ANGL)=228.934 | | E(DIHE)=669.221 E(IMPR)=71.920 E(VDW )=754.878 E(ELEC)=-16083.016 | | E(HARM)=194.115 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=13.345 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13806.984 grad(E)=2.352 E(BOND)=343.647 E(ANGL)=229.286 | | E(DIHE)=669.072 E(IMPR)=71.887 E(VDW )=755.334 E(ELEC)=-16087.614 | | E(HARM)=196.311 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=13.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13831.495 grad(E)=1.972 E(BOND)=320.175 E(ANGL)=228.483 | | E(DIHE)=667.676 E(IMPR)=72.249 E(VDW )=760.714 E(ELEC)=-16108.455 | | E(HARM)=212.368 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=13.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13831.899 grad(E)=2.235 E(BOND)=318.870 E(ANGL)=229.130 | | E(DIHE)=667.481 E(IMPR)=72.326 E(VDW )=761.613 E(ELEC)=-16111.526 | | E(HARM)=214.842 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=13.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13847.148 grad(E)=2.508 E(BOND)=302.161 E(ANGL)=231.346 | | E(DIHE)=666.545 E(IMPR)=73.158 E(VDW )=770.569 E(ELEC)=-16138.653 | | E(HARM)=232.288 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=14.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13848.923 grad(E)=1.819 E(BOND)=302.221 E(ANGL)=229.713 | | E(DIHE)=666.760 E(IMPR)=72.917 E(VDW )=768.252 E(ELEC)=-16131.999 | | E(HARM)=227.863 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=14.204 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13863.503 grad(E)=1.556 E(BOND)=302.535 E(ANGL)=228.429 | | E(DIHE)=666.030 E(IMPR)=73.989 E(VDW )=770.932 E(ELEC)=-16156.772 | | E(HARM)=235.939 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=14.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13864.841 grad(E)=2.048 E(BOND)=306.033 E(ANGL)=228.722 | | E(DIHE)=665.745 E(IMPR)=74.457 E(VDW )=772.122 E(ELEC)=-16166.889 | | E(HARM)=239.367 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=14.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13882.395 grad(E)=1.762 E(BOND)=319.397 E(ANGL)=228.723 | | E(DIHE)=664.270 E(IMPR)=75.785 E(VDW )=774.087 E(ELEC)=-16210.646 | | E(HARM)=250.422 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=13.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4709 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30838 -12.23772 -16.53273 velocity [A/ps] : 0.00869 -0.01012 -0.01522 ang. mom. [amu A/ps] :-104683.45582 4087.40243 -12759.53502 kin. ener. [Kcal/mol] : 0.11527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30838 -12.23772 -16.53273 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)=-12757.730 E(kin)=1375.087 temperature=97.965 | | Etotal =-14132.817 grad(E)=1.865 E(BOND)=319.397 E(ANGL)=228.723 | | E(DIHE)=664.270 E(IMPR)=75.785 E(VDW )=774.087 E(ELEC)=-16210.646 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=13.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11442.340 E(kin)=1247.144 temperature=88.850 | | Etotal =-12689.483 grad(E)=16.379 E(BOND)=776.002 E(ANGL)=525.352 | | E(DIHE)=665.152 E(IMPR)=86.024 E(VDW )=751.995 E(ELEC)=-15968.650 | | E(HARM)=457.103 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=15.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11930.694 E(kin)=1192.334 temperature=84.945 | | Etotal =-13123.027 grad(E)=13.579 E(BOND)=602.847 E(ANGL)=442.162 | | E(DIHE)=663.531 E(IMPR)=84.369 E(VDW )=800.641 E(ELEC)=-16085.492 | | E(HARM)=348.657 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=16.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=414.669 E(kin)=145.515 temperature=10.367 | | Etotal =335.082 grad(E)=2.394 E(BOND)=80.957 E(ANGL)=68.263 | | E(DIHE)=0.981 E(IMPR)=3.652 E(VDW )=28.605 E(ELEC)=94.414 | | E(HARM)=158.216 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11596.386 E(kin)=1409.509 temperature=100.417 | | Etotal =-13005.895 grad(E)=15.821 E(BOND)=613.665 E(ANGL)=529.905 | | E(DIHE)=658.537 E(IMPR)=92.653 E(VDW )=863.901 E(ELEC)=-16214.250 | | E(HARM)=427.632 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=16.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11494.380 E(kin)=1435.076 temperature=102.239 | | Etotal =-12929.455 grad(E)=14.879 E(BOND)=640.914 E(ANGL)=498.030 | | E(DIHE)=658.606 E(IMPR)=90.143 E(VDW )=799.249 E(ELEC)=-16105.059 | | E(HARM)=468.219 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=16.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.707 E(kin)=95.692 temperature=6.817 | | Etotal =110.505 grad(E)=1.477 E(BOND)=69.769 E(ANGL)=52.132 | | E(DIHE)=3.191 E(IMPR)=2.012 E(VDW )=33.139 E(ELEC)=90.847 | | E(HARM)=24.441 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=0.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11712.537 E(kin)=1313.705 temperature=93.592 | | Etotal =-13026.241 grad(E)=14.229 E(BOND)=621.881 E(ANGL)=470.096 | | E(DIHE)=661.069 E(IMPR)=87.256 E(VDW )=799.945 E(ELEC)=-16095.275 | | E(HARM)=408.438 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=16.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=367.586 E(kin)=172.907 temperature=12.318 | | Etotal =267.606 grad(E)=2.092 E(BOND)=77.930 E(ANGL)=66.851 | | E(DIHE)=3.411 E(IMPR)=4.126 E(VDW )=30.963 E(ELEC)=93.163 | | E(HARM)=128.018 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11629.382 E(kin)=1486.519 temperature=105.904 | | Etotal =-13115.901 grad(E)=13.448 E(BOND)=583.665 E(ANGL)=451.886 | | E(DIHE)=665.329 E(IMPR)=87.826 E(VDW )=747.764 E(ELEC)=-16093.142 | | E(HARM)=419.497 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=18.323 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11614.792 E(kin)=1411.431 temperature=100.554 | | Etotal =-13026.223 grad(E)=14.459 E(BOND)=625.571 E(ANGL)=485.030 | | E(DIHE)=661.264 E(IMPR)=91.346 E(VDW )=810.061 E(ELEC)=-16143.725 | | E(HARM)=423.789 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=17.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.415 E(kin)=83.360 temperature=5.939 | | Etotal =81.203 grad(E)=1.405 E(BOND)=63.754 E(ANGL)=36.895 | | E(DIHE)=2.020 E(IMPR)=1.525 E(VDW )=36.298 E(ELEC)=29.183 | | E(HARM)=7.189 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.703 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11679.955 E(kin)=1346.280 temperature=95.913 | | Etotal =-13026.235 grad(E)=14.305 E(BOND)=623.111 E(ANGL)=475.074 | | E(DIHE)=661.134 E(IMPR)=88.619 E(VDW )=803.317 E(ELEC)=-16111.425 | | E(HARM)=413.555 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=16.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=303.763 E(kin)=156.108 temperature=11.122 | | Etotal =223.473 grad(E)=1.894 E(BOND)=73.530 E(ANGL)=59.014 | | E(DIHE)=3.021 E(IMPR)=3.980 E(VDW )=33.182 E(ELEC)=81.189 | | E(HARM)=104.859 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=1.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11710.524 E(kin)=1357.764 temperature=96.731 | | Etotal =-13068.288 grad(E)=14.775 E(BOND)=642.265 E(ANGL)=476.346 | | E(DIHE)=668.866 E(IMPR)=88.151 E(VDW )=838.806 E(ELEC)=-16207.464 | | E(HARM)=404.192 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=16.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11675.968 E(kin)=1415.860 temperature=100.870 | | Etotal =-13091.828 grad(E)=14.366 E(BOND)=612.389 E(ANGL)=475.139 | | E(DIHE)=668.410 E(IMPR)=91.664 E(VDW )=795.025 E(ELEC)=-16175.487 | | E(HARM)=421.517 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=16.533 | | 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)=16.234 E(kin)=59.059 temperature=4.208 | | Etotal =56.119 grad(E)=0.779 E(BOND)=49.852 E(ANGL)=22.820 | | E(DIHE)=1.810 E(IMPR)=2.935 E(VDW )=34.817 E(ELEC)=41.839 | | E(HARM)=9.300 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11678.958 E(kin)=1363.675 temperature=97.152 | | Etotal =-13042.633 grad(E)=14.320 E(BOND)=620.431 E(ANGL)=475.090 | | E(DIHE)=662.953 E(IMPR)=89.380 E(VDW )=801.244 E(ELEC)=-16127.441 | | E(HARM)=415.546 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=16.847 | | 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 200 steps ----------------------- | E(kin)+E(total)=263.197 E(kin)=141.623 temperature=10.090 | | Etotal =197.608 grad(E)=1.686 E(BOND)=68.541 E(ANGL)=52.366 | | E(DIHE)=4.194 E(IMPR)=3.972 E(VDW )=33.790 E(ELEC)=78.428 | | E(HARM)=90.995 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=1.442 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30881 -12.23988 -16.53356 velocity [A/ps] : 0.00052 -0.01599 -0.01354 ang. mom. [amu A/ps] : -80403.66842 136430.59753 -51215.74507 kin. ener. [Kcal/mol] : 0.12366 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30881 -12.23988 -16.53356 velocity [A/ps] : 0.03644 0.00458 0.01791 ang. mom. [amu A/ps] : -32366.61857 -3531.66224-162263.06168 kin. ener. [Kcal/mol] : 0.46988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30881 -12.23988 -16.53356 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)=-10632.634 E(kin)=2839.846 temperature=202.318 | | Etotal =-13472.481 grad(E)=14.510 E(BOND)=642.265 E(ANGL)=476.346 | | E(DIHE)=668.866 E(IMPR)=88.151 E(VDW )=838.806 E(ELEC)=-16207.464 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=16.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8811.333 E(kin)=2654.596 temperature=189.121 | | Etotal =-11465.929 grad(E)=23.825 E(BOND)=1216.351 E(ANGL)=882.356 | | E(DIHE)=663.643 E(IMPR)=99.657 E(VDW )=756.090 E(ELEC)=-15957.161 | | E(HARM)=851.408 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=17.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9514.479 E(kin)=2509.853 temperature=178.809 | | Etotal =-12024.332 grad(E)=21.495 E(BOND)=1026.950 E(ANGL)=759.269 | | E(DIHE)=667.818 E(IMPR)=96.771 E(VDW )=855.537 E(ELEC)=-16122.586 | | E(HARM)=668.834 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=18.393 | | 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)=596.950 E(kin)=181.328 temperature=12.918 | | Etotal =495.170 grad(E)=1.797 E(BOND)=100.570 E(ANGL)=88.201 | | E(DIHE)=3.228 E(IMPR)=3.981 E(VDW )=59.596 E(ELEC)=103.935 | | E(HARM)=295.786 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8913.882 E(kin)=2782.894 temperature=198.261 | | Etotal =-11696.776 grad(E)=23.826 E(BOND)=1111.751 E(ANGL)=869.939 | | E(DIHE)=662.528 E(IMPR)=97.125 E(VDW )=919.987 E(ELEC)=-16122.887 | | E(HARM)=740.004 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=20.653 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8852.950 E(kin)=2828.678 temperature=201.523 | | Etotal =-11681.627 grad(E)=22.921 E(BOND)=1115.806 E(ANGL)=832.762 | | E(DIHE)=661.418 E(IMPR)=100.097 E(VDW )=846.023 E(ELEC)=-16048.338 | | E(HARM)=785.067 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=20.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.800 E(kin)=95.306 temperature=6.790 | | Etotal =96.244 grad(E)=0.990 E(BOND)=68.915 E(ANGL)=52.859 | | E(DIHE)=1.729 E(IMPR)=1.172 E(VDW )=49.698 E(ELEC)=63.565 | | E(HARM)=22.007 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=1.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9183.714 E(kin)=2669.265 temperature=190.166 | | Etotal =-11852.980 grad(E)=22.208 E(BOND)=1071.378 E(ANGL)=796.015 | | E(DIHE)=664.618 E(IMPR)=98.434 E(VDW )=850.780 E(ELEC)=-16085.462 | | E(HARM)=726.950 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=19.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=536.736 E(kin)=215.392 temperature=15.345 | | Etotal =395.714 grad(E)=1.617 E(BOND)=96.983 E(ANGL)=81.468 | | E(DIHE)=4.116 E(IMPR)=3.373 E(VDW )=55.076 E(ELEC)=93.807 | | E(HARM)=217.634 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8844.984 E(kin)=2855.834 temperature=203.457 | | Etotal =-11700.818 grad(E)=22.764 E(BOND)=1119.331 E(ANGL)=782.354 | | E(DIHE)=672.427 E(IMPR)=94.961 E(VDW )=825.662 E(ELEC)=-15992.681 | | E(HARM)=770.514 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8870.301 E(kin)=2797.090 temperature=199.272 | | Etotal =-11667.391 grad(E)=22.826 E(BOND)=1110.946 E(ANGL)=825.779 | | E(DIHE)=662.932 E(IMPR)=96.412 E(VDW )=879.776 E(ELEC)=-16033.143 | | E(HARM)=763.013 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=21.567 | | 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)=22.478 E(kin)=77.706 temperature=5.536 | | Etotal =75.096 grad(E)=0.796 E(BOND)=59.811 E(ANGL)=39.053 | | E(DIHE)=3.968 E(IMPR)=1.714 E(VDW )=29.159 E(ELEC)=37.618 | | E(HARM)=13.684 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=1.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9079.243 E(kin)=2711.874 temperature=193.201 | | Etotal =-11791.117 grad(E)=22.414 E(BOND)=1084.567 E(ANGL)=805.936 | | E(DIHE)=664.056 E(IMPR)=97.760 E(VDW )=860.446 E(ELEC)=-16068.022 | | E(HARM)=738.971 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=20.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=462.660 E(kin)=191.240 temperature=13.624 | | Etotal =337.531 grad(E)=1.428 E(BOND)=88.379 E(ANGL)=71.623 | | E(DIHE)=4.144 E(IMPR)=3.078 E(VDW )=49.925 E(ELEC)=83.345 | | E(HARM)=178.683 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8945.668 E(kin)=2861.535 temperature=203.863 | | Etotal =-11807.202 grad(E)=21.975 E(BOND)=1083.416 E(ANGL)=785.664 | | E(DIHE)=674.277 E(IMPR)=93.075 E(VDW )=886.340 E(ELEC)=-16040.115 | | E(HARM)=687.137 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=20.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8920.053 E(kin)=2824.022 temperature=201.191 | | Etotal =-11744.075 grad(E)=22.675 E(BOND)=1097.146 E(ANGL)=808.006 | | E(DIHE)=671.934 E(IMPR)=95.630 E(VDW )=830.088 E(ELEC)=-16002.168 | | E(HARM)=728.965 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=20.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.021 E(kin)=57.366 temperature=4.087 | | Etotal =55.014 grad(E)=0.470 E(BOND)=51.964 E(ANGL)=29.229 | | E(DIHE)=1.881 E(IMPR)=2.154 E(VDW )=24.864 E(ELEC)=30.002 | | E(HARM)=27.238 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=0.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9039.446 E(kin)=2739.911 temperature=195.199 | | Etotal =-11779.356 grad(E)=22.479 E(BOND)=1087.712 E(ANGL)=806.454 | | E(DIHE)=666.026 E(IMPR)=97.227 E(VDW )=852.856 E(ELEC)=-16051.559 | | E(HARM)=736.470 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=20.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=406.838 E(kin)=174.959 temperature=12.465 | | Etotal =294.307 grad(E)=1.264 E(BOND)=81.012 E(ANGL)=63.732 | | E(DIHE)=5.040 E(IMPR)=3.019 E(VDW )=46.869 E(ELEC)=79.044 | | E(HARM)=155.403 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30610 -12.23806 -16.53018 velocity [A/ps] : -0.01405 0.02077 0.03314 ang. mom. [amu A/ps] : 9166.72532 39306.69229 120149.83371 kin. ener. [Kcal/mol] : 0.48601 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30610 -12.23806 -16.53018 velocity [A/ps] : -0.00740 -0.00767 -0.00701 ang. mom. [amu A/ps] : -61228.62458-267180.09249 96637.58152 kin. ener. [Kcal/mol] : 0.04576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30610 -12.23806 -16.53018 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)=-8180.357 E(kin)=4313.983 temperature=307.340 | | Etotal =-12494.340 grad(E)=21.547 E(BOND)=1083.416 E(ANGL)=785.664 | | E(DIHE)=674.277 E(IMPR)=93.075 E(VDW )=886.340 E(ELEC)=-16040.115 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=20.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5921.570 E(kin)=4033.220 temperature=287.338 | | Etotal =-9954.790 grad(E)=29.545 E(BOND)=1787.996 E(ANGL)=1192.098 | | E(DIHE)=679.129 E(IMPR)=106.408 E(VDW )=735.845 E(ELEC)=-15681.202 | | E(HARM)=1190.726 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=27.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6837.707 E(kin)=3839.148 temperature=273.511 | | Etotal =-10676.855 grad(E)=27.373 E(BOND)=1490.848 E(ANGL)=1079.422 | | E(DIHE)=677.931 E(IMPR)=102.088 E(VDW )=854.854 E(ELEC)=-15830.785 | | E(HARM)=918.116 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=22.576 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=755.940 E(kin)=208.732 temperature=14.871 | | Etotal =649.748 grad(E)=1.705 E(BOND)=125.188 E(ANGL)=103.306 | | E(DIHE)=1.239 E(IMPR)=3.774 E(VDW )=81.113 E(ELEC)=151.913 | | E(HARM)=397.895 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6063.176 E(kin)=4152.685 temperature=295.849 | | Etotal =-10215.861 grad(E)=29.729 E(BOND)=1613.917 E(ANGL)=1249.803 | | E(DIHE)=673.947 E(IMPR)=112.831 E(VDW )=934.573 E(ELEC)=-15923.758 | | E(HARM)=1098.482 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=21.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5998.850 E(kin)=4238.824 temperature=301.985 | | Etotal =-10237.675 grad(E)=28.817 E(BOND)=1616.387 E(ANGL)=1156.710 | | E(DIHE)=675.857 E(IMPR)=107.456 E(VDW )=841.139 E(ELEC)=-15793.530 | | E(HARM)=1127.142 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=24.647 | | 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)=54.655 E(kin)=110.905 temperature=7.901 | | Etotal =116.445 grad(E)=1.112 E(BOND)=77.830 E(ANGL)=62.277 | | E(DIHE)=1.736 E(IMPR)=2.835 E(VDW )=55.612 E(ELEC)=90.241 | | E(HARM)=22.019 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=2.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6418.279 E(kin)=4038.986 temperature=287.748 | | Etotal =-10457.265 grad(E)=28.095 E(BOND)=1553.618 E(ANGL)=1118.066 | | E(DIHE)=676.894 E(IMPR)=104.772 E(VDW )=847.996 E(ELEC)=-15812.157 | | E(HARM)=1022.629 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=23.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=680.541 E(kin)=260.518 temperature=18.560 | | Etotal =515.835 grad(E)=1.610 E(BOND)=121.675 E(ANGL)=93.641 | | E(DIHE)=1.830 E(IMPR)=4.283 E(VDW )=69.879 E(ELEC)=126.323 | | E(HARM)=300.542 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5981.008 E(kin)=4184.390 temperature=298.107 | | Etotal =-10165.398 grad(E)=28.664 E(BOND)=1513.678 E(ANGL)=1197.037 | | E(DIHE)=675.230 E(IMPR)=111.904 E(VDW )=807.987 E(ELEC)=-15600.327 | | E(HARM)=1098.329 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=25.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6057.001 E(kin)=4196.857 temperature=298.995 | | Etotal =-10253.858 grad(E)=28.657 E(BOND)=1591.893 E(ANGL)=1163.835 | | E(DIHE)=670.723 E(IMPR)=109.264 E(VDW )=877.855 E(ELEC)=-15775.509 | | E(HARM)=1074.776 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.023 E(kin)=75.307 temperature=5.365 | | Etotal =84.615 grad(E)=0.755 E(BOND)=63.837 E(ANGL)=53.607 | | E(DIHE)=2.805 E(IMPR)=3.216 E(VDW )=45.682 E(ELEC)=72.560 | | E(HARM)=18.363 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6297.853 E(kin)=4091.610 temperature=291.497 | | Etotal =-10389.463 grad(E)=28.282 E(BOND)=1566.376 E(ANGL)=1133.322 | | E(DIHE)=674.837 E(IMPR)=106.269 E(VDW )=857.949 E(ELEC)=-15799.941 | | E(HARM)=1040.011 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=24.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=581.368 E(kin)=229.511 temperature=16.351 | | Etotal =434.708 grad(E)=1.410 E(BOND)=107.489 E(ANGL)=85.259 | | E(DIHE)=3.650 E(IMPR)=4.490 E(VDW )=64.413 E(ELEC)=112.658 | | E(HARM)=246.848 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6095.053 E(kin)=4358.177 temperature=310.488 | | Etotal =-10453.230 grad(E)=27.483 E(BOND)=1502.212 E(ANGL)=1116.879 | | E(DIHE)=683.543 E(IMPR)=112.726 E(VDW )=886.811 E(ELEC)=-15793.852 | | E(HARM)=1005.321 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=27.112 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6015.035 E(kin)=4233.726 temperature=301.622 | | Etotal =-10248.760 grad(E)=28.783 E(BOND)=1600.459 E(ANGL)=1171.007 | | E(DIHE)=677.703 E(IMPR)=110.507 E(VDW )=851.201 E(ELEC)=-15755.500 | | E(HARM)=1063.293 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=25.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.923 E(kin)=58.367 temperature=4.158 | | Etotal =74.395 grad(E)=0.593 E(BOND)=54.721 E(ANGL)=39.269 | | E(DIHE)=2.578 E(IMPR)=2.949 E(VDW )=34.422 E(ELEC)=71.231 | | E(HARM)=21.374 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6227.148 E(kin)=4127.139 temperature=294.029 | | Etotal =-10354.287 grad(E)=28.408 E(BOND)=1574.897 E(ANGL)=1142.743 | | E(DIHE)=675.553 E(IMPR)=107.329 E(VDW )=856.262 E(ELEC)=-15788.831 | | E(HARM)=1045.832 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=25.000 | | 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 200 steps ----------------------- | E(kin)+E(total)=518.453 E(kin)=210.107 temperature=14.969 | | Etotal =383.176 grad(E)=1.275 E(BOND)=98.142 E(ANGL)=78.126 | | E(DIHE)=3.632 E(IMPR)=4.545 E(VDW )=58.451 E(ELEC)=105.630 | | E(HARM)=214.281 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30454 -12.22966 -16.52814 velocity [A/ps] : 0.00068 0.01098 0.03406 ang. mom. [amu A/ps] : 294358.97925 -69683.93434 -17434.68811 kin. ener. [Kcal/mol] : 0.36048 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30454 -12.22966 -16.52814 velocity [A/ps] : 0.02833 0.00725 0.01025 ang. mom. [amu A/ps] : 51857.95737 -44042.61052-182625.92572 kin. ener. [Kcal/mol] : 0.27009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30454 -12.22966 -16.52814 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)=-5952.525 E(kin)=5506.027 temperature=392.264 | | Etotal =-11458.552 grad(E)=27.018 E(BOND)=1502.212 E(ANGL)=1116.879 | | E(DIHE)=683.543 E(IMPR)=112.726 E(VDW )=886.811 E(ELEC)=-15793.852 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=27.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3114.297 E(kin)=5530.716 temperature=394.023 | | Etotal =-8645.013 grad(E)=33.828 E(BOND)=2065.784 E(ANGL)=1555.827 | | E(DIHE)=674.674 E(IMPR)=109.867 E(VDW )=712.834 E(ELEC)=-15317.118 | | E(HARM)=1518.140 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4296.686 E(kin)=5152.430 temperature=367.073 | | Etotal =-9449.115 grad(E)=32.166 E(BOND)=1904.590 E(ANGL)=1421.272 | | E(DIHE)=676.977 E(IMPR)=113.977 E(VDW )=847.953 E(ELEC)=-15604.122 | | E(HARM)=1149.619 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=31.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=933.386 E(kin)=223.559 temperature=15.927 | | Etotal =810.763 grad(E)=1.695 E(BOND)=139.496 E(ANGL)=123.584 | | E(DIHE)=3.771 E(IMPR)=5.476 E(VDW )=81.071 E(ELEC)=168.698 | | E(HARM)=509.506 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3032.533 E(kin)=5579.817 temperature=397.521 | | Etotal =-8612.350 grad(E)=35.057 E(BOND)=2137.194 E(ANGL)=1675.932 | | E(DIHE)=674.188 E(IMPR)=119.322 E(VDW )=905.968 E(ELEC)=-15519.416 | | E(HARM)=1357.966 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=27.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3080.915 E(kin)=5604.170 temperature=399.256 | | Etotal =-8685.085 grad(E)=34.073 E(BOND)=2086.588 E(ANGL)=1558.929 | | E(DIHE)=671.596 E(IMPR)=115.708 E(VDW )=807.394 E(ELEC)=-15367.584 | | E(HARM)=1401.825 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=31.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.716 E(kin)=90.811 temperature=6.470 | | Etotal =94.394 grad(E)=0.793 E(BOND)=60.676 E(ANGL)=66.759 | | E(DIHE)=4.101 E(IMPR)=2.586 E(VDW )=62.191 E(ELEC)=59.832 | | E(HARM)=32.733 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=2.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3688.800 E(kin)=5378.300 temperature=383.165 | | Etotal =-9067.100 grad(E)=33.119 E(BOND)=1995.589 E(ANGL)=1490.101 | | E(DIHE)=674.286 E(IMPR)=114.842 E(VDW )=827.674 E(ELEC)=-15485.853 | | E(HARM)=1275.722 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=31.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=897.520 E(kin)=283.073 temperature=20.167 | | Etotal =692.141 grad(E)=1.631 E(BOND)=140.894 E(ANGL)=120.840 | | E(DIHE)=4.771 E(IMPR)=4.369 E(VDW )=75.042 E(ELEC)=173.226 | | E(HARM)=382.408 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3166.560 E(kin)=5553.263 temperature=395.630 | | Etotal =-8719.823 grad(E)=33.744 E(BOND)=2067.193 E(ANGL)=1566.577 | | E(DIHE)=676.444 E(IMPR)=111.101 E(VDW )=819.449 E(ELEC)=-15391.166 | | E(HARM)=1391.383 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=31.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3184.163 E(kin)=5634.536 temperature=401.420 | | Etotal =-8818.699 grad(E)=33.795 E(BOND)=2057.878 E(ANGL)=1540.896 | | E(DIHE)=672.510 E(IMPR)=114.741 E(VDW )=849.244 E(ELEC)=-15447.318 | | E(HARM)=1352.410 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=31.733 | | 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)=54.116 E(kin)=91.036 temperature=6.486 | | Etotal =83.095 grad(E)=0.705 E(BOND)=48.186 E(ANGL)=55.605 | | E(DIHE)=1.383 E(IMPR)=3.061 E(VDW )=45.779 E(ELEC)=36.507 | | E(HARM)=32.088 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=3.770 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3520.588 E(kin)=5463.712 temperature=389.250 | | Etotal =-8984.300 grad(E)=33.345 E(BOND)=2016.352 E(ANGL)=1507.032 | | E(DIHE)=673.694 E(IMPR)=114.808 E(VDW )=834.864 E(ELEC)=-15473.008 | | E(HARM)=1301.285 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=31.639 | | 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 150 steps ----------------------- | E(kin)+E(total)=771.100 E(kin)=266.032 temperature=18.953 | | Etotal =579.125 grad(E)=1.429 E(BOND)=121.944 E(ANGL)=106.484 | | E(DIHE)=4.063 E(IMPR)=3.981 E(VDW )=67.499 E(ELEC)=144.149 | | E(HARM)=314.866 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3192.416 E(kin)=5764.505 temperature=410.679 | | Etotal =-8956.921 grad(E)=32.918 E(BOND)=1986.361 E(ANGL)=1487.051 | | E(DIHE)=681.591 E(IMPR)=112.561 E(VDW )=853.960 E(ELEC)=-15407.487 | | E(HARM)=1283.668 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=30.669 | | 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)=-3155.630 E(kin)=5623.818 temperature=400.656 | | Etotal =-8779.448 grad(E)=33.785 E(BOND)=2061.619 E(ANGL)=1555.981 | | E(DIHE)=681.340 E(IMPR)=112.040 E(VDW )=855.663 E(ELEC)=-15428.776 | | E(HARM)=1341.409 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=31.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.920 E(kin)=67.485 temperature=4.808 | | Etotal =70.432 grad(E)=0.543 E(BOND)=43.409 E(ANGL)=47.392 | | E(DIHE)=1.301 E(IMPR)=2.287 E(VDW )=17.532 E(ELEC)=27.125 | | E(HARM)=26.568 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.106 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3429.349 E(kin)=5503.738 temperature=392.101 | | Etotal =-8933.087 grad(E)=33.455 E(BOND)=2027.669 E(ANGL)=1519.269 | | E(DIHE)=675.606 E(IMPR)=114.116 E(VDW )=840.064 E(ELEC)=-15461.950 | | E(HARM)=1311.316 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=31.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=686.301 E(kin)=242.950 temperature=17.308 | | Etotal =510.537 grad(E)=1.281 E(BOND)=109.581 E(ANGL)=97.544 | | E(DIHE)=4.875 E(IMPR)=3.825 E(VDW )=59.792 E(ELEC)=127.024 | | E(HARM)=273.558 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30524 -12.23162 -16.52599 velocity [A/ps] : 0.00584 -0.01943 -0.02615 ang. mom. [amu A/ps] : 44168.97698 157751.67149 -50790.19616 kin. ener. [Kcal/mol] : 0.30833 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1820 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30524 -12.23162 -16.52599 velocity [A/ps] : 0.01143 -0.00364 -0.01137 ang. mom. [amu A/ps] : 257560.09040-294554.41248 -45466.71784 kin. ener. [Kcal/mol] : 0.07687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30524 -12.23162 -16.52599 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)=-3084.291 E(kin)=7156.298 temperature=509.834 | | Etotal =-10240.589 grad(E)=32.395 E(BOND)=1986.361 E(ANGL)=1487.051 | | E(DIHE)=681.591 E(IMPR)=112.561 E(VDW )=853.960 E(ELEC)=-15407.487 | | E(HARM)=0.000 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=30.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-161.257 E(kin)=6847.897 temperature=487.863 | | Etotal =-7009.154 grad(E)=38.771 E(BOND)=2590.010 E(ANGL)=1990.959 | | E(DIHE)=694.614 E(IMPR)=128.252 E(VDW )=660.478 E(ELEC)=-14968.007 | | E(HARM)=1846.309 E(CDIH)=22.612 E(NCS )=0.000 E(NOE )=25.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1473.540 E(kin)=6535.859 temperature=465.632 | | Etotal =-8009.399 grad(E)=36.747 E(BOND)=2376.625 E(ANGL)=1800.499 | | E(DIHE)=684.645 E(IMPR)=118.929 E(VDW )=823.286 E(ELEC)=-15228.214 | | E(HARM)=1368.197 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=34.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1007.602 E(kin)=246.652 temperature=17.572 | | Etotal =932.961 grad(E)=1.577 E(BOND)=146.092 E(ANGL)=135.795 | | E(DIHE)=5.169 E(IMPR)=7.041 E(VDW )=103.400 E(ELEC)=168.403 | | E(HARM)=612.835 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-273.008 E(kin)=6981.424 temperature=497.376 | | Etotal =-7254.432 grad(E)=39.224 E(BOND)=2570.727 E(ANGL)=2011.220 | | E(DIHE)=670.908 E(IMPR)=121.060 E(VDW )=887.895 E(ELEC)=-15201.776 | | E(HARM)=1649.268 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=27.309 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-155.279 E(kin)=7041.740 temperature=501.673 | | Etotal =-7197.020 grad(E)=38.571 E(BOND)=2573.647 E(ANGL)=1956.953 | | E(DIHE)=681.867 E(IMPR)=130.131 E(VDW )=776.999 E(ELEC)=-15038.432 | | E(HARM)=1675.640 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=32.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.825 E(kin)=92.404 temperature=6.583 | | Etotal =117.354 grad(E)=0.766 E(BOND)=57.523 E(ANGL)=70.229 | | E(DIHE)=8.817 E(IMPR)=5.921 E(VDW )=60.097 E(ELEC)=78.368 | | E(HARM)=70.588 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-814.409 E(kin)=6788.800 temperature=483.653 | | Etotal =-7603.209 grad(E)=37.659 E(BOND)=2475.136 E(ANGL)=1878.726 | | E(DIHE)=683.256 E(IMPR)=124.530 E(VDW )=800.143 E(ELEC)=-15133.323 | | E(HARM)=1521.918 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=33.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=971.412 E(kin)=314.113 temperature=22.378 | | Etotal =779.156 grad(E)=1.539 E(BOND)=148.426 E(ANGL)=133.438 | | E(DIHE)=7.359 E(IMPR)=8.584 E(VDW )=87.677 E(ELEC)=162.033 | | E(HARM)=462.499 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-216.684 E(kin)=7032.227 temperature=500.995 | | Etotal =-7248.911 grad(E)=38.069 E(BOND)=2510.382 E(ANGL)=1924.738 | | E(DIHE)=679.692 E(IMPR)=131.336 E(VDW )=746.234 E(ELEC)=-14909.559 | | E(HARM)=1610.386 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=42.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-253.442 E(kin)=7006.919 temperature=499.192 | | Etotal =-7260.361 grad(E)=38.413 E(BOND)=2554.936 E(ANGL)=1926.218 | | E(DIHE)=676.470 E(IMPR)=124.308 E(VDW )=840.001 E(ELEC)=-15047.457 | | E(HARM)=1615.464 E(CDIH)=12.326 E(NCS )=0.000 E(NOE )=37.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.867 E(kin)=63.292 temperature=4.509 | | Etotal =65.790 grad(E)=0.544 E(BOND)=43.892 E(ANGL)=60.858 | | E(DIHE)=3.251 E(IMPR)=3.235 E(VDW )=54.599 E(ELEC)=99.638 | | E(HARM)=22.137 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-627.420 E(kin)=6861.506 temperature=488.832 | | Etotal =-7488.926 grad(E)=37.910 E(BOND)=2501.736 E(ANGL)=1894.557 | | E(DIHE)=680.994 E(IMPR)=124.456 E(VDW )=813.429 E(ELEC)=-15104.701 | | E(HARM)=1553.100 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=34.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=836.115 E(kin)=278.721 temperature=19.857 | | Etotal =657.485 grad(E)=1.343 E(BOND)=129.399 E(ANGL)=116.646 | | E(DIHE)=7.061 E(IMPR)=7.254 E(VDW )=80.446 E(ELEC)=149.836 | | E(HARM)=380.409 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-369.826 E(kin)=7108.513 temperature=506.430 | | Etotal =-7478.339 grad(E)=37.477 E(BOND)=2459.724 E(ANGL)=1903.641 | | E(DIHE)=694.411 E(IMPR)=131.371 E(VDW )=807.815 E(ELEC)=-15061.454 | | E(HARM)=1536.322 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=40.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-313.692 E(kin)=7046.390 temperature=502.004 | | Etotal =-7360.083 grad(E)=38.317 E(BOND)=2527.976 E(ANGL)=1948.210 | | E(DIHE)=682.051 E(IMPR)=126.216 E(VDW )=760.134 E(ELEC)=-15035.759 | | E(HARM)=1577.973 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=40.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.876 E(kin)=76.339 temperature=5.439 | | Etotal =90.766 grad(E)=0.664 E(BOND)=54.036 E(ANGL)=61.612 | | E(DIHE)=4.621 E(IMPR)=5.057 E(VDW )=33.367 E(ELEC)=47.350 | | E(HARM)=22.663 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=2.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-548.988 E(kin)=6907.727 temperature=492.125 | | Etotal =-7456.715 grad(E)=38.012 E(BOND)=2508.296 E(ANGL)=1907.970 | | E(DIHE)=681.258 E(IMPR)=124.896 E(VDW )=800.105 E(ELEC)=-15087.466 | | E(HARM)=1559.318 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=36.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=737.379 E(kin)=257.158 temperature=18.321 | | Etotal =573.923 grad(E)=1.222 E(BOND)=115.833 E(ANGL)=108.136 | | E(DIHE)=6.553 E(IMPR)=6.815 E(VDW )=75.263 E(ELEC)=135.240 | | E(HARM)=329.815 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=5.260 | | 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] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.03688 -0.05481 0.01222 ang. mom. [amu A/ps] : -58190.33428 207071.88130 45638.61964 kin. ener. [Kcal/mol] : 1.26984 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: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4709 SELRPN: 0 atoms have been selected out of 4709 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.05856 0.00303 -0.04764 ang. mom. [amu A/ps] : -1204.78028 -79783.80089 297421.17489 kin. ener. [Kcal/mol] : 1.60612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 456771 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)=-600.192 E(kin)=7025.647 temperature=500.526 | | Etotal =-7625.839 grad(E)=37.024 E(BOND)=2459.724 E(ANGL)=1903.641 | | E(DIHE)=2083.232 E(IMPR)=131.371 E(VDW )=807.815 E(ELEC)=-15061.454 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=40.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-595.423 E(kin)=7103.494 temperature=506.072 | | Etotal =-7698.917 grad(E)=37.070 E(BOND)=2387.247 E(ANGL)=2033.300 | | E(DIHE)=1717.087 E(IMPR)=131.824 E(VDW )=675.540 E(ELEC)=-14691.043 | | E(HARM)=0.000 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=36.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-539.741 E(kin)=7019.815 temperature=500.111 | | Etotal =-7559.556 grad(E)=37.076 E(BOND)=2425.362 E(ANGL)=2016.021 | | E(DIHE)=1876.109 E(IMPR)=135.141 E(VDW )=817.521 E(ELEC)=-14882.101 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=40.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.942 E(kin)=86.058 temperature=6.131 | | Etotal =113.200 grad(E)=0.214 E(BOND)=48.225 E(ANGL)=59.133 | | E(DIHE)=102.921 E(IMPR)=3.803 E(VDW )=84.994 E(ELEC)=164.656 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-913.380 E(kin)=6958.404 temperature=495.736 | | Etotal =-7871.783 grad(E)=37.038 E(BOND)=2319.211 E(ANGL)=2224.475 | | E(DIHE)=1642.263 E(IMPR)=164.498 E(VDW )=516.938 E(ELEC)=-14789.112 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=35.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-856.303 E(kin)=7054.740 temperature=502.599 | | Etotal =-7911.043 grad(E)=36.659 E(BOND)=2365.079 E(ANGL)=2046.664 | | E(DIHE)=1649.572 E(IMPR)=155.282 E(VDW )=591.581 E(ELEC)=-14770.123 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=41.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.448 E(kin)=65.762 temperature=4.685 | | Etotal =90.769 grad(E)=0.266 E(BOND)=48.337 E(ANGL)=52.201 | | E(DIHE)=19.944 E(IMPR)=7.877 E(VDW )=58.398 E(ELEC)=44.320 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-698.022 E(kin)=7037.277 temperature=501.355 | | Etotal =-7735.299 grad(E)=36.867 E(BOND)=2395.221 E(ANGL)=2031.342 | | E(DIHE)=1762.840 E(IMPR)=145.211 E(VDW )=704.551 E(ELEC)=-14826.112 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=40.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.440 E(kin)=78.551 temperature=5.596 | | Etotal =203.500 grad(E)=0.319 E(BOND)=56.917 E(ANGL)=57.841 | | E(DIHE)=135.370 E(IMPR)=11.818 E(VDW )=134.460 E(ELEC)=132.939 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1113.873 E(kin)=7119.245 temperature=507.194 | | Etotal =-8233.118 grad(E)=36.463 E(BOND)=2232.573 E(ANGL)=2049.764 | | E(DIHE)=1653.311 E(IMPR)=156.796 E(VDW )=510.551 E(ELEC)=-14902.765 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=52.628 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1022.144 E(kin)=7047.280 temperature=502.067 | | Etotal =-8069.424 grad(E)=36.509 E(BOND)=2339.489 E(ANGL)=2056.139 | | E(DIHE)=1656.317 E(IMPR)=158.782 E(VDW )=540.755 E(ELEC)=-14881.205 | | E(HARM)=0.000 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=43.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.045 E(kin)=65.556 temperature=4.670 | | Etotal =83.005 grad(E)=0.485 E(BOND)=50.859 E(ANGL)=41.337 | | E(DIHE)=12.685 E(IMPR)=3.746 E(VDW )=29.780 E(ELEC)=39.815 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=8.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-806.063 E(kin)=7040.612 temperature=501.592 | | Etotal =-7846.674 grad(E)=36.748 E(BOND)=2376.643 E(ANGL)=2039.608 | | E(DIHE)=1727.333 E(IMPR)=149.735 E(VDW )=649.952 E(ELEC)=-14844.476 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=41.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.765 E(kin)=74.621 temperature=5.316 | | Etotal =233.909 grad(E)=0.418 E(BOND)=60.928 E(ANGL)=54.191 | | E(DIHE)=121.622 E(IMPR)=11.778 E(VDW )=135.317 E(ELEC)=113.950 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=6.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1217.810 E(kin)=7001.248 temperature=498.788 | | Etotal =-8219.058 grad(E)=36.148 E(BOND)=2357.977 E(ANGL)=2063.789 | | E(DIHE)=1646.442 E(IMPR)=152.540 E(VDW )=679.955 E(ELEC)=-15173.882 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=41.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1155.130 E(kin)=7027.593 temperature=500.665 | | Etotal =-8182.722 grad(E)=36.399 E(BOND)=2319.002 E(ANGL)=2076.078 | | E(DIHE)=1644.378 E(IMPR)=158.819 E(VDW )=597.001 E(ELEC)=-15045.823 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.423 E(kin)=56.907 temperature=4.054 | | Etotal =63.851 grad(E)=0.358 E(BOND)=42.794 E(ANGL)=40.791 | | E(DIHE)=10.066 E(IMPR)=5.087 E(VDW )=54.426 E(ELEC)=84.425 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=10.732 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-893.330 E(kin)=7037.357 temperature=501.360 | | Etotal =-7930.686 grad(E)=36.660 E(BOND)=2362.233 E(ANGL)=2048.725 | | E(DIHE)=1706.594 E(IMPR)=152.006 E(VDW )=636.714 E(ELEC)=-14894.813 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=44.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.076 E(kin)=70.835 temperature=5.046 | | Etotal =251.453 grad(E)=0.431 E(BOND)=62.169 E(ANGL)=53.552 | | E(DIHE)=111.398 E(IMPR)=11.224 E(VDW )=122.471 E(ELEC)=138.281 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1401.661 E(kin)=7054.486 temperature=502.581 | | Etotal =-8456.147 grad(E)=35.573 E(BOND)=2282.877 E(ANGL)=2052.540 | | E(DIHE)=1582.786 E(IMPR)=159.171 E(VDW )=665.210 E(ELEC)=-15267.387 | | E(HARM)=0.000 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=57.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1224.731 E(kin)=7040.563 temperature=501.589 | | Etotal =-8265.293 grad(E)=36.290 E(BOND)=2306.288 E(ANGL)=2093.196 | | E(DIHE)=1611.438 E(IMPR)=158.735 E(VDW )=682.068 E(ELEC)=-15189.263 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=57.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.445 E(kin)=63.957 temperature=4.556 | | Etotal =110.341 grad(E)=0.435 E(BOND)=44.594 E(ANGL)=44.546 | | E(DIHE)=21.473 E(IMPR)=3.789 E(VDW )=20.498 E(ELEC)=28.989 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=4.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-959.610 E(kin)=7037.998 temperature=501.406 | | Etotal =-7997.608 grad(E)=36.586 E(BOND)=2351.044 E(ANGL)=2057.620 | | E(DIHE)=1687.563 E(IMPR)=153.352 E(VDW )=645.785 E(ELEC)=-14953.703 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=47.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=255.823 E(kin)=69.526 temperature=4.953 | | Etotal =266.330 grad(E)=0.457 E(BOND)=63.170 E(ANGL)=54.841 | | E(DIHE)=107.092 E(IMPR)=10.531 E(VDW )=111.411 E(ELEC)=171.282 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=9.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1438.367 E(kin)=6997.274 temperature=498.505 | | Etotal =-8435.642 grad(E)=35.971 E(BOND)=2324.968 E(ANGL)=2074.937 | | E(DIHE)=1595.191 E(IMPR)=177.154 E(VDW )=546.237 E(ELEC)=-15224.115 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=58.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1416.824 E(kin)=7022.502 temperature=500.302 | | Etotal =-8439.326 grad(E)=36.049 E(BOND)=2283.537 E(ANGL)=2049.689 | | E(DIHE)=1597.333 E(IMPR)=171.898 E(VDW )=595.096 E(ELEC)=-15199.740 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=50.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.164 E(kin)=46.489 temperature=3.312 | | Etotal =49.738 grad(E)=0.416 E(BOND)=50.980 E(ANGL)=35.655 | | E(DIHE)=8.112 E(IMPR)=6.199 E(VDW )=87.202 E(ELEC)=97.850 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=5.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1035.812 E(kin)=7035.415 temperature=501.222 | | Etotal =-8071.227 grad(E)=36.497 E(BOND)=2339.793 E(ANGL)=2056.298 | | E(DIHE)=1672.525 E(IMPR)=156.443 E(VDW )=637.337 E(ELEC)=-14994.709 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=47.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=289.163 E(kin)=66.496 temperature=4.737 | | Etotal =294.315 grad(E)=0.493 E(BOND)=66.268 E(ANGL)=52.220 | | E(DIHE)=103.436 E(IMPR)=12.108 E(VDW )=109.398 E(ELEC)=185.611 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=9.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1526.454 E(kin)=7061.105 temperature=503.052 | | Etotal =-8587.559 grad(E)=35.466 E(BOND)=2227.010 E(ANGL)=2052.089 | | E(DIHE)=1559.784 E(IMPR)=174.613 E(VDW )=602.203 E(ELEC)=-15257.709 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=42.082 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1481.764 E(kin)=7029.610 temperature=500.809 | | Etotal =-8511.375 grad(E)=35.970 E(BOND)=2285.109 E(ANGL)=2057.761 | | E(DIHE)=1583.629 E(IMPR)=167.298 E(VDW )=597.511 E(ELEC)=-15265.962 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=49.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.365 E(kin)=46.248 temperature=3.295 | | Etotal =60.924 grad(E)=0.310 E(BOND)=40.418 E(ANGL)=29.882 | | E(DIHE)=15.112 E(IMPR)=5.290 E(VDW )=34.365 E(ELEC)=31.246 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=12.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1099.520 E(kin)=7034.586 temperature=501.163 | | Etotal =-8134.106 grad(E)=36.421 E(BOND)=2331.981 E(ANGL)=2056.507 | | E(DIHE)=1659.825 E(IMPR)=157.994 E(VDW )=631.648 E(ELEC)=-15033.459 | | E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=47.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=310.328 E(kin)=64.029 temperature=4.562 | | Etotal =313.846 grad(E)=0.506 E(BOND)=66.058 E(ANGL)=49.651 | | E(DIHE)=100.850 E(IMPR)=12.003 E(VDW )=103.059 E(ELEC)=196.669 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=9.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1653.585 E(kin)=7055.243 temperature=502.635 | | Etotal =-8708.828 grad(E)=36.015 E(BOND)=2191.870 E(ANGL)=2159.842 | | E(DIHE)=1524.437 E(IMPR)=164.653 E(VDW )=643.192 E(ELEC)=-15472.030 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=65.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.319 E(kin)=7036.223 temperature=501.280 | | Etotal =-8660.543 grad(E)=35.818 E(BOND)=2268.574 E(ANGL)=2048.973 | | E(DIHE)=1548.560 E(IMPR)=172.147 E(VDW )=594.419 E(ELEC)=-15364.644 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=58.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.767 E(kin)=36.234 temperature=2.581 | | Etotal =54.307 grad(E)=0.238 E(BOND)=43.674 E(ANGL)=39.893 | | E(DIHE)=12.301 E(IMPR)=5.415 E(VDW )=42.244 E(ELEC)=68.050 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=9.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1165.120 E(kin)=7034.791 temperature=501.178 | | Etotal =-8199.910 grad(E)=36.346 E(BOND)=2324.055 E(ANGL)=2055.565 | | E(DIHE)=1645.917 E(IMPR)=159.763 E(VDW )=626.994 E(ELEC)=-15074.858 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=49.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=338.768 E(kin)=61.251 temperature=4.364 | | Etotal =341.858 grad(E)=0.520 E(BOND)=67.055 E(ANGL)=48.602 | | E(DIHE)=101.353 E(IMPR)=12.314 E(VDW )=98.327 E(ELEC)=215.451 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=10.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1843.463 E(kin)=7111.738 temperature=506.659 | | Etotal =-8955.201 grad(E)=35.206 E(BOND)=2175.563 E(ANGL)=2015.463 | | E(DIHE)=1528.208 E(IMPR)=165.352 E(VDW )=690.491 E(ELEC)=-15600.673 | | E(HARM)=0.000 E(CDIH)=17.268 E(NCS )=0.000 E(NOE )=53.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.592 E(kin)=7042.180 temperature=501.704 | | Etotal =-8798.772 grad(E)=35.654 E(BOND)=2256.152 E(ANGL)=2057.305 | | E(DIHE)=1526.435 E(IMPR)=167.084 E(VDW )=657.953 E(ELEC)=-15528.991 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=49.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.289 E(kin)=34.253 temperature=2.440 | | Etotal =60.931 grad(E)=0.308 E(BOND)=38.486 E(ANGL)=40.199 | | E(DIHE)=7.152 E(IMPR)=4.591 E(VDW )=42.850 E(ELEC)=53.586 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=6.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1230.839 E(kin)=7035.612 temperature=501.236 | | Etotal =-8266.450 grad(E)=36.269 E(BOND)=2316.510 E(ANGL)=2055.758 | | E(DIHE)=1632.641 E(IMPR)=160.576 E(VDW )=630.434 E(ELEC)=-15125.317 | | E(HARM)=0.000 E(CDIH)=13.613 E(NCS )=0.000 E(NOE )=49.333 | | 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 450 steps ----------------------- | E(kin)+E(total)=369.897 E(kin)=58.912 temperature=4.197 | | Etotal =373.785 grad(E)=0.546 E(BOND)=67.947 E(ANGL)=47.745 | | E(DIHE)=102.697 E(IMPR)=11.934 E(VDW )=94.301 E(ELEC)=248.897 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=10.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1826.905 E(kin)=7010.125 temperature=499.420 | | Etotal =-8837.030 grad(E)=35.822 E(BOND)=2266.500 E(ANGL)=2134.218 | | E(DIHE)=1496.673 E(IMPR)=193.675 E(VDW )=603.626 E(ELEC)=-15606.902 | | E(HARM)=0.000 E(CDIH)=20.207 E(NCS )=0.000 E(NOE )=54.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.287 E(kin)=7015.177 temperature=499.780 | | Etotal =-8895.465 grad(E)=35.476 E(BOND)=2243.246 E(ANGL)=2039.831 | | E(DIHE)=1515.286 E(IMPR)=174.234 E(VDW )=615.060 E(ELEC)=-15549.885 | | E(HARM)=0.000 E(CDIH)=15.382 E(NCS )=0.000 E(NOE )=51.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.556 E(kin)=41.834 temperature=2.980 | | Etotal =52.690 grad(E)=0.232 E(BOND)=38.828 E(ANGL)=43.834 | | E(DIHE)=10.531 E(IMPR)=8.602 E(VDW )=30.255 E(ELEC)=30.565 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=4.934 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1295.784 E(kin)=7033.568 temperature=501.090 | | Etotal =-8329.352 grad(E)=36.190 E(BOND)=2309.184 E(ANGL)=2054.166 | | E(DIHE)=1620.906 E(IMPR)=161.942 E(VDW )=628.896 E(ELEC)=-15167.774 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=49.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=401.515 E(kin)=57.759 temperature=4.115 | | Etotal =402.033 grad(E)=0.575 E(BOND)=69.202 E(ANGL)=47.609 | | E(DIHE)=103.646 E(IMPR)=12.344 E(VDW )=90.090 E(ELEC)=268.461 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=9.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1883.918 E(kin)=7023.596 temperature=500.380 | | Etotal =-8907.514 grad(E)=35.648 E(BOND)=2200.207 E(ANGL)=2095.020 | | E(DIHE)=1545.440 E(IMPR)=205.783 E(VDW )=411.626 E(ELEC)=-15448.456 | | E(HARM)=0.000 E(CDIH)=22.418 E(NCS )=0.000 E(NOE )=60.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1909.576 E(kin)=7024.561 temperature=500.449 | | Etotal =-8934.137 grad(E)=35.459 E(BOND)=2238.056 E(ANGL)=2052.001 | | E(DIHE)=1538.316 E(IMPR)=189.218 E(VDW )=504.848 E(ELEC)=-15526.751 | | E(HARM)=0.000 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=53.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.449 E(kin)=50.459 temperature=3.595 | | Etotal =55.235 grad(E)=0.271 E(BOND)=41.315 E(ANGL)=42.955 | | E(DIHE)=12.595 E(IMPR)=8.503 E(VDW )=46.838 E(ELEC)=50.853 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=6.223 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1351.583 E(kin)=7032.750 temperature=501.032 | | Etotal =-8384.332 grad(E)=36.123 E(BOND)=2302.718 E(ANGL)=2053.969 | | E(DIHE)=1613.398 E(IMPR)=164.422 E(VDW )=617.619 E(ELEC)=-15200.408 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=49.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=421.705 E(kin)=57.193 temperature=4.075 | | Etotal =421.240 grad(E)=0.593 E(BOND)=70.192 E(ANGL)=47.209 | | E(DIHE)=101.706 E(IMPR)=14.373 E(VDW )=94.072 E(ELEC)=276.414 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=9.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2017.738 E(kin)=6992.319 temperature=498.152 | | Etotal =-9010.056 grad(E)=35.362 E(BOND)=2207.454 E(ANGL)=2028.320 | | E(DIHE)=1520.342 E(IMPR)=181.977 E(VDW )=537.595 E(ELEC)=-15547.244 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=46.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1947.344 E(kin)=7033.758 temperature=501.104 | | Etotal =-8981.102 grad(E)=35.400 E(BOND)=2222.729 E(ANGL)=2067.109 | | E(DIHE)=1527.240 E(IMPR)=196.002 E(VDW )=458.077 E(ELEC)=-15513.866 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=47.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.391 E(kin)=41.904 temperature=2.985 | | Etotal =58.420 grad(E)=0.219 E(BOND)=37.246 E(ANGL)=35.684 | | E(DIHE)=9.816 E(IMPR)=6.969 E(VDW )=42.775 E(ELEC)=79.621 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=6.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1401.230 E(kin)=7032.834 temperature=501.038 | | Etotal =-8434.063 grad(E)=36.063 E(BOND)=2296.052 E(ANGL)=2055.064 | | E(DIHE)=1606.218 E(IMPR)=167.053 E(VDW )=604.324 E(ELEC)=-15226.529 | | E(HARM)=0.000 E(CDIH)=14.064 E(NCS )=0.000 E(NOE )=49.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=436.226 E(kin)=56.079 temperature=3.995 | | Etotal =436.056 grad(E)=0.605 E(BOND)=71.559 E(ANGL)=46.500 | | E(DIHE)=100.286 E(IMPR)=16.419 E(VDW )=101.039 E(ELEC)=279.413 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2112.910 E(kin)=7046.135 temperature=501.986 | | Etotal =-9159.045 grad(E)=35.225 E(BOND)=2199.140 E(ANGL)=1993.448 | | E(DIHE)=1505.770 E(IMPR)=164.679 E(VDW )=631.038 E(ELEC)=-15701.576 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=36.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1997.856 E(kin)=7031.363 temperature=500.933 | | Etotal =-9029.219 grad(E)=35.386 E(BOND)=2228.330 E(ANGL)=2059.044 | | E(DIHE)=1510.981 E(IMPR)=167.592 E(VDW )=586.108 E(ELEC)=-15636.522 | | E(HARM)=0.000 E(CDIH)=13.224 E(NCS )=0.000 E(NOE )=42.024 | | 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)=62.557 E(kin)=50.161 temperature=3.574 | | Etotal =86.553 grad(E)=0.197 E(BOND)=39.334 E(ANGL)=38.068 | | E(DIHE)=5.579 E(IMPR)=5.109 E(VDW )=33.772 E(ELEC)=37.350 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=5.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1447.124 E(kin)=7032.720 temperature=501.030 | | Etotal =-8479.844 grad(E)=36.011 E(BOND)=2290.843 E(ANGL)=2055.370 | | E(DIHE)=1598.892 E(IMPR)=167.095 E(VDW )=602.923 E(ELEC)=-15258.067 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=49.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=448.588 E(kin)=55.647 temperature=3.964 | | Etotal =448.604 grad(E)=0.611 E(BOND)=71.912 E(ANGL)=45.918 | | E(DIHE)=99.649 E(IMPR)=15.839 E(VDW )=97.647 E(ELEC)=290.015 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=9.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2151.704 E(kin)=6983.437 temperature=497.519 | | Etotal =-9135.141 grad(E)=35.159 E(BOND)=2226.127 E(ANGL)=2078.456 | | E(DIHE)=1527.707 E(IMPR)=167.703 E(VDW )=623.832 E(ELEC)=-15803.427 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=29.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.729 E(kin)=7020.943 temperature=500.191 | | Etotal =-9167.673 grad(E)=35.253 E(BOND)=2206.709 E(ANGL)=2022.968 | | E(DIHE)=1516.023 E(IMPR)=172.582 E(VDW )=604.853 E(ELEC)=-15748.251 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=41.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.636 E(kin)=45.957 temperature=3.274 | | Etotal =49.911 grad(E)=0.284 E(BOND)=28.759 E(ANGL)=37.704 | | E(DIHE)=11.844 E(IMPR)=6.449 E(VDW )=38.264 E(ELEC)=26.975 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1497.096 E(kin)=7031.879 temperature=500.970 | | Etotal =-8528.975 grad(E)=35.957 E(BOND)=2284.833 E(ANGL)=2053.056 | | E(DIHE)=1592.973 E(IMPR)=167.487 E(VDW )=603.061 E(ELEC)=-15293.080 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=48.533 | | 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 700 steps ----------------------- | E(kin)+E(total)=468.376 E(kin)=55.095 temperature=3.925 | | Etotal =467.363 grad(E)=0.625 E(BOND)=73.011 E(ANGL)=46.142 | | E(DIHE)=98.419 E(IMPR)=15.425 E(VDW )=94.650 E(ELEC)=306.741 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=9.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2207.177 E(kin)=7098.830 temperature=505.740 | | Etotal =-9306.007 grad(E)=34.980 E(BOND)=2178.993 E(ANGL)=2055.059 | | E(DIHE)=1512.015 E(IMPR)=176.764 E(VDW )=587.770 E(ELEC)=-15877.787 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=49.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.143 E(kin)=7028.445 temperature=500.725 | | Etotal =-9208.587 grad(E)=35.209 E(BOND)=2209.587 E(ANGL)=2044.943 | | E(DIHE)=1527.874 E(IMPR)=175.398 E(VDW )=588.276 E(ELEC)=-15815.149 | | E(HARM)=0.000 E(CDIH)=13.580 E(NCS )=0.000 E(NOE )=46.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.714 E(kin)=37.383 temperature=2.663 | | Etotal =41.359 grad(E)=0.242 E(BOND)=27.179 E(ANGL)=32.025 | | E(DIHE)=9.548 E(IMPR)=3.327 E(VDW )=24.342 E(ELEC)=16.018 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1542.632 E(kin)=7031.650 temperature=500.954 | | Etotal =-8574.283 grad(E)=35.907 E(BOND)=2279.817 E(ANGL)=2052.515 | | E(DIHE)=1588.633 E(IMPR)=168.014 E(VDW )=602.075 E(ELEC)=-15327.885 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=48.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=483.547 E(kin)=54.102 temperature=3.854 | | Etotal =482.410 grad(E)=0.635 E(BOND)=73.326 E(ANGL)=45.383 | | E(DIHE)=96.490 E(IMPR)=15.057 E(VDW )=91.731 E(ELEC)=323.718 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=9.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2315.424 E(kin)=6953.368 temperature=495.377 | | Etotal =-9268.792 grad(E)=35.253 E(BOND)=2172.023 E(ANGL)=2083.117 | | E(DIHE)=1505.713 E(IMPR)=161.462 E(VDW )=547.003 E(ELEC)=-15785.978 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=42.809 | | 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)=-2293.930 E(kin)=7029.230 temperature=500.781 | | Etotal =-9323.161 grad(E)=35.083 E(BOND)=2194.948 E(ANGL)=2024.966 | | E(DIHE)=1498.758 E(IMPR)=166.172 E(VDW )=571.969 E(ELEC)=-15836.905 | | E(HARM)=0.000 E(CDIH)=14.003 E(NCS )=0.000 E(NOE )=42.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.484 E(kin)=41.706 temperature=2.971 | | Etotal =46.827 grad(E)=0.256 E(BOND)=28.616 E(ANGL)=29.916 | | E(DIHE)=9.827 E(IMPR)=7.946 E(VDW )=30.664 E(ELEC)=35.108 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=7.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1589.588 E(kin)=7031.499 temperature=500.943 | | Etotal =-8621.087 grad(E)=35.856 E(BOND)=2274.512 E(ANGL)=2050.793 | | E(DIHE)=1583.016 E(IMPR)=167.899 E(VDW )=600.193 E(ELEC)=-15359.699 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=48.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=502.360 E(kin)=53.415 temperature=3.805 | | Etotal =501.171 grad(E)=0.650 E(BOND)=74.256 E(ANGL)=45.070 | | E(DIHE)=95.957 E(IMPR)=14.720 E(VDW )=89.445 E(ELEC)=336.902 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=9.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2143.746 E(kin)=7094.599 temperature=505.438 | | Etotal =-9238.345 grad(E)=34.907 E(BOND)=2172.534 E(ANGL)=2016.048 | | E(DIHE)=1507.660 E(IMPR)=166.111 E(VDW )=488.066 E(ELEC)=-15639.499 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=38.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.458 E(kin)=7000.247 temperature=498.717 | | Etotal =-9162.705 grad(E)=35.210 E(BOND)=2204.700 E(ANGL)=2052.067 | | E(DIHE)=1504.723 E(IMPR)=163.911 E(VDW )=515.455 E(ELEC)=-15657.537 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=40.164 | | 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)=51.024 E(kin)=52.178 temperature=3.717 | | Etotal =48.164 grad(E)=0.362 E(BOND)=33.674 E(ANGL)=43.680 | | E(DIHE)=6.102 E(IMPR)=3.913 E(VDW )=27.625 E(ELEC)=58.714 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=6.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1623.287 E(kin)=7029.661 temperature=500.812 | | Etotal =-8652.947 grad(E)=35.818 E(BOND)=2270.406 E(ANGL)=2050.868 | | E(DIHE)=1578.410 E(IMPR)=167.664 E(VDW )=595.209 E(ELEC)=-15377.219 | | E(HARM)=0.000 E(CDIH)=14.099 E(NCS )=0.000 E(NOE )=47.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=505.809 E(kin)=53.847 temperature=3.836 | | Etotal =502.767 grad(E)=0.654 E(BOND)=74.338 E(ANGL)=44.990 | | E(DIHE)=94.908 E(IMPR)=14.343 E(VDW )=89.288 E(ELEC)=334.574 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=9.189 | | 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 547744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2275.822 E(kin)=7071.987 temperature=503.828 | | Etotal =-9347.809 grad(E)=34.290 E(BOND)=2148.560 E(ANGL)=1957.143 | | E(DIHE)=1506.288 E(IMPR)=165.962 E(VDW )=487.432 E(ELEC)=-15677.527 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=51.433 | | 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)=-2175.876 E(kin)=7032.273 temperature=500.998 | | Etotal =-9208.149 grad(E)=35.137 E(BOND)=2202.616 E(ANGL)=2057.180 | | E(DIHE)=1506.023 E(IMPR)=167.335 E(VDW )=524.469 E(ELEC)=-15726.335 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=46.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.572 E(kin)=53.460 temperature=3.809 | | Etotal =76.033 grad(E)=0.408 E(BOND)=35.073 E(ANGL)=43.590 | | E(DIHE)=5.877 E(IMPR)=3.351 E(VDW )=27.057 E(ELEC)=40.621 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=6.514 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1653.986 E(kin)=7029.806 temperature=500.822 | | Etotal =-8683.792 grad(E)=35.780 E(BOND)=2266.640 E(ANGL)=2051.219 | | E(DIHE)=1574.389 E(IMPR)=167.646 E(VDW )=591.279 E(ELEC)=-15396.614 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=47.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=507.707 E(kin)=53.829 temperature=3.835 | | Etotal =505.199 grad(E)=0.662 E(BOND)=74.354 E(ANGL)=44.937 | | E(DIHE)=93.723 E(IMPR)=13.961 E(VDW )=88.502 E(ELEC)=334.974 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=9.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2318.821 E(kin)=6981.596 temperature=497.388 | | Etotal =-9300.417 grad(E)=35.119 E(BOND)=2174.795 E(ANGL)=2065.766 | | E(DIHE)=1501.243 E(IMPR)=164.606 E(VDW )=428.827 E(ELEC)=-15689.138 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=43.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.461 E(kin)=7022.796 temperature=500.323 | | Etotal =-9310.258 grad(E)=35.074 E(BOND)=2191.725 E(ANGL)=2020.148 | | E(DIHE)=1504.648 E(IMPR)=167.509 E(VDW )=433.196 E(ELEC)=-15681.005 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=39.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.000 E(kin)=41.608 temperature=2.964 | | Etotal =49.348 grad(E)=0.383 E(BOND)=39.195 E(ANGL)=52.023 | | E(DIHE)=10.900 E(IMPR)=8.378 E(VDW )=30.343 E(ELEC)=44.075 | | E(HARM)=0.000 E(CDIH)=5.039 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1687.327 E(kin)=7029.437 temperature=500.796 | | Etotal =-8716.764 grad(E)=35.743 E(BOND)=2262.697 E(ANGL)=2049.583 | | E(DIHE)=1570.718 E(IMPR)=167.639 E(VDW )=582.959 E(ELEC)=-15411.582 | | E(HARM)=0.000 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=47.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=514.044 E(kin)=53.279 temperature=3.796 | | Etotal =511.361 grad(E)=0.669 E(BOND)=74.822 E(ANGL)=45.865 | | E(DIHE)=92.577 E(IMPR)=13.724 E(VDW )=93.354 E(ELEC)=332.321 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=9.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2168.942 E(kin)=6993.546 temperature=498.239 | | Etotal =-9162.487 grad(E)=35.280 E(BOND)=2287.333 E(ANGL)=2070.946 | | E(DIHE)=1494.672 E(IMPR)=171.339 E(VDW )=467.415 E(ELEC)=-15720.313 | | E(HARM)=0.000 E(CDIH)=18.085 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.705 E(kin)=7000.007 temperature=498.699 | | Etotal =-9255.712 grad(E)=35.183 E(BOND)=2207.774 E(ANGL)=2056.239 | | E(DIHE)=1498.098 E(IMPR)=167.429 E(VDW )=469.616 E(ELEC)=-15715.579 | | E(HARM)=0.000 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=44.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.926 E(kin)=41.112 temperature=2.929 | | Etotal =59.440 grad(E)=0.345 E(BOND)=40.305 E(ANGL)=33.413 | | E(DIHE)=4.278 E(IMPR)=7.064 E(VDW )=21.056 E(ELEC)=29.341 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=4.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1715.746 E(kin)=7027.965 temperature=500.691 | | Etotal =-8743.711 grad(E)=35.715 E(BOND)=2259.951 E(ANGL)=2049.916 | | E(DIHE)=1567.087 E(IMPR)=167.628 E(VDW )=577.292 E(ELEC)=-15426.782 | | E(HARM)=0.000 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=47.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=516.171 E(kin)=53.126 temperature=3.785 | | Etotal =512.239 grad(E)=0.668 E(BOND)=74.450 E(ANGL)=45.347 | | E(DIHE)=91.615 E(IMPR)=13.470 E(VDW )=94.401 E(ELEC)=330.678 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=8.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2393.546 E(kin)=6963.386 temperature=496.091 | | Etotal =-9356.932 grad(E)=35.400 E(BOND)=2227.965 E(ANGL)=2007.881 | | E(DIHE)=1480.434 E(IMPR)=176.690 E(VDW )=356.013 E(ELEC)=-15669.969 | | E(HARM)=0.000 E(CDIH)=26.854 E(NCS )=0.000 E(NOE )=37.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.690 E(kin)=7047.089 temperature=502.054 | | Etotal =-9325.779 grad(E)=35.131 E(BOND)=2199.766 E(ANGL)=1995.923 | | E(DIHE)=1492.458 E(IMPR)=163.618 E(VDW )=392.732 E(ELEC)=-15630.849 | | E(HARM)=0.000 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=45.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.616 E(kin)=36.944 temperature=2.632 | | Etotal =74.311 grad(E)=0.248 E(BOND)=28.980 E(ANGL)=44.391 | | E(DIHE)=6.802 E(IMPR)=6.680 E(VDW )=56.681 E(ELEC)=54.501 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=8.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1742.553 E(kin)=7028.876 temperature=500.756 | | Etotal =-8771.429 grad(E)=35.687 E(BOND)=2257.085 E(ANGL)=2047.345 | | E(DIHE)=1563.533 E(IMPR)=167.437 E(VDW )=568.503 E(ELEC)=-15436.499 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=46.946 | | 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 1050 steps ----------------------- | E(kin)+E(total)=518.023 E(kin)=52.626 temperature=3.749 | | Etotal =515.289 grad(E)=0.665 E(BOND)=74.048 E(ANGL)=46.738 | | E(DIHE)=90.821 E(IMPR)=13.253 E(VDW )=100.920 E(ELEC)=325.839 | | E(HARM)=0.000 E(CDIH)=4.438 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 | ------------------------------------------------------------------------------- NBONDS: found 560342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2241.231 E(kin)=7006.456 temperature=499.159 | | Etotal =-9247.687 grad(E)=35.523 E(BOND)=2253.750 E(ANGL)=1999.281 | | E(DIHE)=1474.607 E(IMPR)=172.754 E(VDW )=508.426 E(ELEC)=-15715.588 | | E(HARM)=0.000 E(CDIH)=22.449 E(NCS )=0.000 E(NOE )=36.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.354 E(kin)=7000.751 temperature=498.752 | | Etotal =-9315.105 grad(E)=35.134 E(BOND)=2196.686 E(ANGL)=1995.987 | | E(DIHE)=1471.638 E(IMPR)=168.697 E(VDW )=438.735 E(ELEC)=-15644.282 | | E(HARM)=0.000 E(CDIH)=15.653 E(NCS )=0.000 E(NOE )=41.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.107 E(kin)=48.727 temperature=3.471 | | Etotal =60.233 grad(E)=0.418 E(BOND)=46.050 E(ANGL)=35.148 | | E(DIHE)=13.933 E(IMPR)=6.814 E(VDW )=42.645 E(ELEC)=38.271 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=6.435 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1768.544 E(kin)=7027.598 temperature=500.665 | | Etotal =-8796.141 grad(E)=35.662 E(BOND)=2254.339 E(ANGL)=2045.010 | | E(DIHE)=1559.356 E(IMPR)=167.495 E(VDW )=562.604 E(ELEC)=-15445.944 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=46.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=520.006 E(kin)=52.782 temperature=3.760 | | Etotal =516.181 grad(E)=0.666 E(BOND)=74.085 E(ANGL)=47.495 | | E(DIHE)=90.823 E(IMPR)=13.032 E(VDW )=102.642 E(ELEC)=321.380 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2328.885 E(kin)=7000.014 temperature=498.700 | | Etotal =-9328.899 grad(E)=35.097 E(BOND)=2181.600 E(ANGL)=2037.997 | | E(DIHE)=1467.495 E(IMPR)=168.205 E(VDW )=446.902 E(ELEC)=-15703.807 | | E(HARM)=0.000 E(CDIH)=12.442 E(NCS )=0.000 E(NOE )=60.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2293.674 E(kin)=7027.810 temperature=500.680 | | Etotal =-9321.484 grad(E)=35.171 E(BOND)=2208.546 E(ANGL)=1987.337 | | E(DIHE)=1467.487 E(IMPR)=170.259 E(VDW )=509.935 E(ELEC)=-15723.285 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=42.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.826 E(kin)=35.097 temperature=2.500 | | Etotal =42.089 grad(E)=0.294 E(BOND)=43.064 E(ANGL)=25.270 | | E(DIHE)=11.054 E(IMPR)=5.068 E(VDW )=39.152 E(ELEC)=31.085 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=6.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1791.375 E(kin)=7027.607 temperature=500.666 | | Etotal =-8818.982 grad(E)=35.641 E(BOND)=2252.348 E(ANGL)=2042.503 | | E(DIHE)=1555.362 E(IMPR)=167.615 E(VDW )=560.314 E(ELEC)=-15458.002 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=46.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=519.758 E(kin)=52.138 temperature=3.714 | | Etotal =516.153 grad(E)=0.662 E(BOND)=73.606 E(ANGL)=48.206 | | E(DIHE)=90.810 E(IMPR)=12.802 E(VDW )=101.288 E(ELEC)=319.429 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=8.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2356.960 E(kin)=7059.888 temperature=502.966 | | Etotal =-9416.849 grad(E)=34.906 E(BOND)=2213.561 E(ANGL)=2005.414 | | E(DIHE)=1468.716 E(IMPR)=152.374 E(VDW )=456.139 E(ELEC)=-15762.486 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=38.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.759 E(kin)=7023.328 temperature=500.361 | | Etotal =-9351.088 grad(E)=35.104 E(BOND)=2198.517 E(ANGL)=1999.145 | | E(DIHE)=1477.162 E(IMPR)=161.004 E(VDW )=390.205 E(ELEC)=-15636.410 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=46.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.080 E(kin)=44.560 temperature=3.175 | | Etotal =47.721 grad(E)=0.271 E(BOND)=35.305 E(ANGL)=21.857 | | E(DIHE)=7.084 E(IMPR)=6.539 E(VDW )=29.784 E(ELEC)=47.939 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1813.725 E(kin)=7027.429 temperature=500.653 | | Etotal =-8841.153 grad(E)=35.618 E(BOND)=2250.105 E(ANGL)=2040.696 | | E(DIHE)=1552.104 E(IMPR)=167.339 E(VDW )=553.227 E(ELEC)=-15465.436 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=46.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=519.996 E(kin)=51.851 temperature=3.694 | | Etotal =516.443 grad(E)=0.659 E(BOND)=73.210 E(ANGL)=48.187 | | E(DIHE)=90.272 E(IMPR)=12.672 E(VDW )=104.996 E(ELEC)=314.881 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=8.780 | | 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 563732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2264.518 E(kin)=6981.661 temperature=497.392 | | Etotal =-9246.178 grad(E)=34.976 E(BOND)=2187.230 E(ANGL)=2027.760 | | E(DIHE)=1485.617 E(IMPR)=149.535 E(VDW )=326.933 E(ELEC)=-15478.374 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=46.518 | | 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)=-2306.331 E(kin)=7004.611 temperature=499.028 | | Etotal =-9310.943 grad(E)=35.131 E(BOND)=2200.469 E(ANGL)=2009.896 | | E(DIHE)=1477.190 E(IMPR)=157.264 E(VDW )=414.360 E(ELEC)=-15623.483 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=40.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.075 E(kin)=38.106 temperature=2.715 | | Etotal =59.274 grad(E)=0.214 E(BOND)=39.688 E(ANGL)=29.012 | | E(DIHE)=7.153 E(IMPR)=10.368 E(VDW )=52.415 E(ELEC)=100.361 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=6.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1833.429 E(kin)=7026.516 temperature=500.588 | | Etotal =-8859.945 grad(E)=35.599 E(BOND)=2248.120 E(ANGL)=2039.464 | | E(DIHE)=1549.107 E(IMPR)=166.936 E(VDW )=547.672 E(ELEC)=-15471.758 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=46.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=518.647 E(kin)=51.566 temperature=3.674 | | Etotal =514.452 grad(E)=0.654 E(BOND)=72.821 E(ANGL)=47.950 | | E(DIHE)=89.670 E(IMPR)=12.742 E(VDW )=106.928 E(ELEC)=310.719 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=8.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2126.293 E(kin)=7014.373 temperature=499.723 | | Etotal =-9140.666 grad(E)=35.618 E(BOND)=2208.167 E(ANGL)=2030.156 | | E(DIHE)=1486.687 E(IMPR)=153.994 E(VDW )=339.036 E(ELEC)=-15410.954 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=39.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.124 E(kin)=7004.365 temperature=499.010 | | Etotal =-9177.489 grad(E)=35.249 E(BOND)=2206.288 E(ANGL)=1999.457 | | E(DIHE)=1480.416 E(IMPR)=156.743 E(VDW )=359.264 E(ELEC)=-15439.426 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=46.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.957 E(kin)=32.996 temperature=2.351 | | Etotal =39.045 grad(E)=0.220 E(BOND)=34.631 E(ANGL)=32.020 | | E(DIHE)=4.792 E(IMPR)=5.573 E(VDW )=22.765 E(ELEC)=48.928 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1846.494 E(kin)=7025.664 temperature=500.527 | | Etotal =-8872.158 grad(E)=35.585 E(BOND)=2246.511 E(ANGL)=2037.926 | | E(DIHE)=1546.465 E(IMPR)=166.544 E(VDW )=540.425 E(ELEC)=-15470.514 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=46.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=512.799 E(kin)=51.155 temperature=3.644 | | Etotal =508.202 grad(E)=0.647 E(BOND)=72.179 E(ANGL)=48.056 | | E(DIHE)=88.920 E(IMPR)=12.695 E(VDW )=111.025 E(ELEC)=304.900 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=8.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2228.086 E(kin)=7090.199 temperature=505.125 | | Etotal =-9318.285 grad(E)=35.044 E(BOND)=2141.879 E(ANGL)=2006.916 | | E(DIHE)=1488.277 E(IMPR)=163.902 E(VDW )=364.093 E(ELEC)=-15540.157 | | E(HARM)=0.000 E(CDIH)=12.229 E(NCS )=0.000 E(NOE )=44.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2197.512 E(kin)=7030.808 temperature=500.894 | | Etotal =-9228.320 grad(E)=35.218 E(BOND)=2204.331 E(ANGL)=1999.139 | | E(DIHE)=1492.857 E(IMPR)=154.830 E(VDW )=383.141 E(ELEC)=-15518.117 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=40.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.077 E(kin)=32.466 temperature=2.313 | | Etotal =44.128 grad(E)=0.162 E(BOND)=29.704 E(ANGL)=31.566 | | E(DIHE)=7.508 E(IMPR)=5.242 E(VDW )=17.218 E(ELEC)=33.936 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1859.495 E(kin)=7025.854 temperature=500.541 | | Etotal =-8885.349 grad(E)=35.572 E(BOND)=2244.949 E(ANGL)=2036.489 | | E(DIHE)=1544.479 E(IMPR)=166.111 E(VDW )=534.600 E(ELEC)=-15472.277 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=46.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=507.611 E(kin)=50.595 temperature=3.605 | | Etotal =503.289 grad(E)=0.639 E(BOND)=71.505 E(ANGL)=48.108 | | E(DIHE)=87.855 E(IMPR)=12.693 E(VDW )=112.975 E(ELEC)=299.406 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2153.577 E(kin)=7014.950 temperature=499.764 | | Etotal =-9168.527 grad(E)=35.546 E(BOND)=2213.142 E(ANGL)=1975.699 | | E(DIHE)=1499.820 E(IMPR)=168.878 E(VDW )=343.761 E(ELEC)=-15413.265 | | E(HARM)=0.000 E(CDIH)=10.066 E(NCS )=0.000 E(NOE )=33.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.867 E(kin)=7008.287 temperature=499.289 | | Etotal =-9250.154 grad(E)=35.239 E(BOND)=2206.756 E(ANGL)=1982.233 | | E(DIHE)=1494.104 E(IMPR)=161.395 E(VDW )=357.437 E(ELEC)=-15502.454 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=39.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.847 E(kin)=41.475 temperature=2.955 | | Etotal =62.409 grad(E)=0.221 E(BOND)=31.913 E(ANGL)=24.705 | | E(DIHE)=5.006 E(IMPR)=5.979 E(VDW )=19.144 E(ELEC)=32.731 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1873.151 E(kin)=7025.227 temperature=500.496 | | Etotal =-8898.378 grad(E)=35.560 E(BOND)=2243.585 E(ANGL)=2034.551 | | E(DIHE)=1542.680 E(IMPR)=165.942 E(VDW )=528.273 E(ELEC)=-15473.355 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=45.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=503.549 E(kin)=50.403 temperature=3.591 | | Etotal =498.975 grad(E)=0.632 E(BOND)=70.831 E(ANGL)=48.527 | | E(DIHE)=86.782 E(IMPR)=12.546 E(VDW )=115.765 E(ELEC)=294.130 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=8.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2092.049 E(kin)=7090.446 temperature=505.143 | | Etotal =-9182.495 grad(E)=34.984 E(BOND)=2201.410 E(ANGL)=2029.965 | | E(DIHE)=1510.585 E(IMPR)=174.252 E(VDW )=298.567 E(ELEC)=-15470.549 | | E(HARM)=0.000 E(CDIH)=17.201 E(NCS )=0.000 E(NOE )=56.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2072.405 E(kin)=7011.824 temperature=499.541 | | Etotal =-9084.228 grad(E)=35.458 E(BOND)=2237.638 E(ANGL)=2036.472 | | E(DIHE)=1495.581 E(IMPR)=171.851 E(VDW )=340.977 E(ELEC)=-15423.537 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=44.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.051 E(kin)=52.778 temperature=3.760 | | Etotal =62.249 grad(E)=0.316 E(BOND)=38.539 E(ANGL)=47.806 | | E(DIHE)=12.765 E(IMPR)=2.385 E(VDW )=18.112 E(ELEC)=30.298 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1880.022 E(kin)=7024.765 temperature=500.463 | | Etotal =-8904.787 grad(E)=35.556 E(BOND)=2243.380 E(ANGL)=2034.618 | | E(DIHE)=1541.056 E(IMPR)=166.146 E(VDW )=521.814 E(ELEC)=-15471.637 | | E(HARM)=0.000 E(CDIH)=14.056 E(NCS )=0.000 E(NOE )=45.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=496.205 E(kin)=50.546 temperature=3.601 | | Etotal =491.603 grad(E)=0.624 E(BOND)=69.974 E(ANGL)=48.504 | | E(DIHE)=85.738 E(IMPR)=12.382 E(VDW )=118.822 E(ELEC)=289.212 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2214.197 E(kin)=7008.309 temperature=499.291 | | Etotal =-9222.506 grad(E)=35.084 E(BOND)=2189.075 E(ANGL)=1981.546 | | E(DIHE)=1465.096 E(IMPR)=150.608 E(VDW )=410.255 E(ELEC)=-15473.595 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=42.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.272 E(kin)=7031.838 temperature=500.967 | | Etotal =-9194.110 grad(E)=35.375 E(BOND)=2226.005 E(ANGL)=2003.169 | | E(DIHE)=1482.600 E(IMPR)=162.866 E(VDW )=398.386 E(ELEC)=-15528.499 | | E(HARM)=0.000 E(CDIH)=14.714 E(NCS )=0.000 E(NOE )=46.649 | | 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)=51.869 E(kin)=49.415 temperature=3.520 | | Etotal =69.342 grad(E)=0.408 E(BOND)=35.278 E(ANGL)=51.301 | | E(DIHE)=13.071 E(IMPR)=7.174 E(VDW )=50.199 E(ELEC)=53.899 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=5.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1889.430 E(kin)=7025.001 temperature=500.480 | | Etotal =-8914.431 grad(E)=35.550 E(BOND)=2242.801 E(ANGL)=2033.569 | | E(DIHE)=1539.108 E(IMPR)=166.037 E(VDW )=517.700 E(ELEC)=-15473.533 | | E(HARM)=0.000 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=45.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=490.580 E(kin)=50.525 temperature=3.600 | | Etotal =486.288 grad(E)=0.619 E(BOND)=69.169 E(ANGL)=48.927 | | E(DIHE)=84.981 E(IMPR)=12.259 E(VDW )=119.260 E(ELEC)=284.704 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=8.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2070.699 E(kin)=7008.052 temperature=499.273 | | Etotal =-9078.751 grad(E)=35.298 E(BOND)=2272.122 E(ANGL)=1952.885 | | E(DIHE)=1489.409 E(IMPR)=170.629 E(VDW )=434.515 E(ELEC)=-15452.061 | | E(HARM)=0.000 E(CDIH)=12.549 E(NCS )=0.000 E(NOE )=41.203 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2149.828 E(kin)=7000.196 temperature=498.713 | | Etotal =-9150.024 grad(E)=35.412 E(BOND)=2229.129 E(ANGL)=1981.055 | | E(DIHE)=1479.960 E(IMPR)=165.788 E(VDW )=417.646 E(ELEC)=-15483.989 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=46.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.944 E(kin)=50.052 temperature=3.566 | | Etotal =76.208 grad(E)=0.417 E(BOND)=34.378 E(ANGL)=48.921 | | E(DIHE)=4.361 E(IMPR)=6.209 E(VDW )=14.171 E(ELEC)=33.488 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=6.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1897.830 E(kin)=7024.200 temperature=500.423 | | Etotal =-8922.031 grad(E)=35.546 E(BOND)=2242.360 E(ANGL)=2031.875 | | E(DIHE)=1537.200 E(IMPR)=166.028 E(VDW )=514.473 E(ELEC)=-15473.870 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=45.828 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=484.888 E(kin)=50.700 temperature=3.612 | | Etotal =480.383 grad(E)=0.614 E(BOND)=68.367 E(ANGL)=49.799 | | E(DIHE)=84.253 E(IMPR)=12.111 E(VDW )=118.672 E(ELEC)=280.145 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=8.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2191.636 E(kin)=6990.088 temperature=497.993 | | Etotal =-9181.724 grad(E)=35.251 E(BOND)=2197.665 E(ANGL)=2076.160 | | E(DIHE)=1460.036 E(IMPR)=176.816 E(VDW )=361.266 E(ELEC)=-15519.116 | | E(HARM)=0.000 E(CDIH)=17.719 E(NCS )=0.000 E(NOE )=47.730 | | 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)=-2136.474 E(kin)=7032.842 temperature=501.039 | | Etotal =-9169.316 grad(E)=35.463 E(BOND)=2231.455 E(ANGL)=2002.952 | | E(DIHE)=1483.607 E(IMPR)=171.531 E(VDW )=376.019 E(ELEC)=-15495.371 | | E(HARM)=0.000 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=46.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.365 E(kin)=50.379 temperature=3.589 | | Etotal =69.224 grad(E)=0.347 E(BOND)=32.676 E(ANGL)=48.149 | | E(DIHE)=10.524 E(IMPR)=4.978 E(VDW )=29.619 E(ELEC)=36.732 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1905.288 E(kin)=7024.471 temperature=500.442 | | Etotal =-8929.758 grad(E)=35.543 E(BOND)=2242.019 E(ANGL)=2030.971 | | E(DIHE)=1535.525 E(IMPR)=166.200 E(VDW )=510.146 E(ELEC)=-15474.542 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=45.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=479.154 E(kin)=50.712 temperature=3.613 | | Etotal =474.928 grad(E)=0.607 E(BOND)=67.564 E(ANGL)=50.002 | | E(DIHE)=83.470 E(IMPR)=11.991 E(VDW )=119.376 E(ELEC)=275.835 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2172.919 E(kin)=7051.433 temperature=502.363 | | Etotal =-9224.352 grad(E)=35.453 E(BOND)=2199.232 E(ANGL)=1994.590 | | E(DIHE)=1481.177 E(IMPR)=163.526 E(VDW )=408.472 E(ELEC)=-15531.310 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=51.646 | | 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)=-2237.371 E(kin)=7018.675 temperature=500.029 | | Etotal =-9256.046 grad(E)=35.394 E(BOND)=2220.218 E(ANGL)=2003.638 | | E(DIHE)=1473.847 E(IMPR)=173.049 E(VDW )=316.235 E(ELEC)=-15506.178 | | E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=50.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.579 E(kin)=60.297 temperature=4.296 | | Etotal =74.419 grad(E)=0.392 E(BOND)=36.561 E(ANGL)=45.238 | | E(DIHE)=4.503 E(IMPR)=5.500 E(VDW )=54.794 E(ELEC)=51.387 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=3.945 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1915.351 E(kin)=7024.295 temperature=500.430 | | Etotal =-8939.646 grad(E)=35.539 E(BOND)=2241.358 E(ANGL)=2030.143 | | E(DIHE)=1533.656 E(IMPR)=166.408 E(VDW )=504.270 E(ELEC)=-15475.500 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=46.007 | | 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 1650 steps ----------------------- | E(kin)+E(total)=475.335 E(kin)=51.039 temperature=3.636 | | Etotal =471.188 grad(E)=0.603 E(BOND)=66.941 E(ANGL)=50.084 | | E(DIHE)=82.876 E(IMPR)=11.904 E(VDW )=122.535 E(ELEC)=271.824 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=8.391 | | 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 563270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2157.246 E(kin)=6916.904 temperature=492.779 | | Etotal =-9074.150 grad(E)=35.861 E(BOND)=2280.443 E(ANGL)=2069.569 | | E(DIHE)=1463.365 E(IMPR)=162.291 E(VDW )=489.785 E(ELEC)=-15592.292 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=40.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.183 E(kin)=7013.933 temperature=499.692 | | Etotal =-9205.115 grad(E)=35.441 E(BOND)=2234.840 E(ANGL)=1999.655 | | E(DIHE)=1479.001 E(IMPR)=169.831 E(VDW )=442.766 E(ELEC)=-15581.047 | | E(HARM)=0.000 E(CDIH)=9.675 E(NCS )=0.000 E(NOE )=40.165 | | 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)=28.449 E(kin)=42.469 temperature=3.026 | | Etotal =50.448 grad(E)=0.184 E(BOND)=29.945 E(ANGL)=50.812 | | E(DIHE)=8.935 E(IMPR)=5.875 E(VDW )=24.087 E(ELEC)=32.283 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1923.463 E(kin)=7023.990 temperature=500.408 | | Etotal =-8947.454 grad(E)=35.536 E(BOND)=2241.166 E(ANGL)=2029.246 | | E(DIHE)=1532.048 E(IMPR)=166.509 E(VDW )=502.461 E(ELEC)=-15478.605 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=45.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=470.631 E(kin)=50.837 temperature=3.622 | | Etotal =466.449 grad(E)=0.595 E(BOND)=66.158 E(ANGL)=50.369 | | E(DIHE)=82.183 E(IMPR)=11.785 E(VDW )=121.236 E(ELEC)=268.447 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2186.618 E(kin)=7116.886 temperature=507.026 | | Etotal =-9303.504 grad(E)=35.249 E(BOND)=2221.442 E(ANGL)=1939.104 | | E(DIHE)=1472.686 E(IMPR)=172.670 E(VDW )=399.239 E(ELEC)=-15553.253 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=37.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.570 E(kin)=7025.628 temperature=500.525 | | Etotal =-9148.199 grad(E)=35.572 E(BOND)=2235.876 E(ANGL)=2031.220 | | E(DIHE)=1470.489 E(IMPR)=164.656 E(VDW )=440.615 E(ELEC)=-15534.782 | | E(HARM)=0.000 E(CDIH)=11.378 E(NCS )=0.000 E(NOE )=32.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.669 E(kin)=46.436 temperature=3.308 | | Etotal =56.877 grad(E)=0.225 E(BOND)=43.270 E(ANGL)=48.543 | | E(DIHE)=4.870 E(IMPR)=3.448 E(VDW )=30.340 E(ELEC)=29.561 | | E(HARM)=0.000 E(CDIH)=2.689 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1929.152 E(kin)=7024.037 temperature=500.411 | | Etotal =-8953.189 grad(E)=35.537 E(BOND)=2241.015 E(ANGL)=2029.303 | | E(DIHE)=1530.290 E(IMPR)=166.456 E(VDW )=500.694 E(ELEC)=-15480.210 | | E(HARM)=0.000 E(CDIH)=13.813 E(NCS )=0.000 E(NOE )=45.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=465.064 E(kin)=50.718 temperature=3.613 | | Etotal =461.052 grad(E)=0.587 E(BOND)=65.621 E(ANGL)=50.319 | | E(DIHE)=81.651 E(IMPR)=11.635 E(VDW )=120.045 E(ELEC)=264.797 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=8.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2187.584 E(kin)=6971.355 temperature=496.658 | | Etotal =-9158.939 grad(E)=35.570 E(BOND)=2281.037 E(ANGL)=1933.959 | | E(DIHE)=1489.641 E(IMPR)=163.534 E(VDW )=240.709 E(ELEC)=-15331.755 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=53.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2221.680 E(kin)=7015.262 temperature=499.786 | | Etotal =-9236.941 grad(E)=35.458 E(BOND)=2221.227 E(ANGL)=1961.063 | | E(DIHE)=1482.360 E(IMPR)=164.589 E(VDW )=307.521 E(ELEC)=-15427.327 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=42.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.868 E(kin)=44.190 temperature=3.148 | | Etotal =49.714 grad(E)=0.280 E(BOND)=47.437 E(ANGL)=27.296 | | E(DIHE)=11.747 E(IMPR)=5.693 E(VDW )=56.642 E(ELEC)=71.533 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=10.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1937.278 E(kin)=7023.793 temperature=500.394 | | Etotal =-8961.071 grad(E)=35.535 E(BOND)=2240.466 E(ANGL)=2027.407 | | E(DIHE)=1528.958 E(IMPR)=166.404 E(VDW )=495.328 E(ELEC)=-15478.741 | | E(HARM)=0.000 E(CDIH)=13.750 E(NCS )=0.000 E(NOE )=45.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=461.087 E(kin)=50.568 temperature=3.603 | | Etotal =457.064 grad(E)=0.581 E(BOND)=65.265 E(ANGL)=51.070 | | E(DIHE)=80.917 E(IMPR)=11.515 E(VDW )=122.912 E(ELEC)=261.510 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=8.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2311.773 E(kin)=7007.807 temperature=499.255 | | Etotal =-9319.580 grad(E)=35.384 E(BOND)=2174.838 E(ANGL)=2026.694 | | E(DIHE)=1459.608 E(IMPR)=176.097 E(VDW )=346.295 E(ELEC)=-15568.187 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=49.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2205.264 E(kin)=7033.936 temperature=501.117 | | Etotal =-9239.200 grad(E)=35.534 E(BOND)=2234.976 E(ANGL)=2012.683 | | E(DIHE)=1474.870 E(IMPR)=168.141 E(VDW )=333.186 E(ELEC)=-15516.158 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=41.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.368 E(kin)=52.213 temperature=3.720 | | Etotal =80.861 grad(E)=0.200 E(BOND)=36.248 E(ANGL)=30.446 | | E(DIHE)=12.580 E(IMPR)=4.457 E(VDW )=32.580 E(ELEC)=79.331 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1944.521 E(kin)=7024.067 temperature=500.414 | | Etotal =-8968.588 grad(E)=35.535 E(BOND)=2240.317 E(ANGL)=2027.009 | | E(DIHE)=1527.496 E(IMPR)=166.451 E(VDW )=490.946 E(ELEC)=-15479.752 | | E(HARM)=0.000 E(CDIH)=13.700 E(NCS )=0.000 E(NOE )=45.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=456.982 E(kin)=50.640 temperature=3.608 | | Etotal =453.291 grad(E)=0.574 E(BOND)=64.658 E(ANGL)=50.679 | | E(DIHE)=80.324 E(IMPR)=11.386 E(VDW )=124.173 E(ELEC)=258.353 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=8.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2297.949 E(kin)=7079.604 temperature=504.370 | | Etotal =-9377.552 grad(E)=35.287 E(BOND)=2177.955 E(ANGL)=1954.409 | | E(DIHE)=1464.249 E(IMPR)=170.593 E(VDW )=372.537 E(ELEC)=-15575.603 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=51.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.064 E(kin)=7018.854 temperature=500.042 | | Etotal =-9293.918 grad(E)=35.346 E(BOND)=2209.064 E(ANGL)=1979.703 | | E(DIHE)=1472.896 E(IMPR)=166.942 E(VDW )=326.052 E(ELEC)=-15507.528 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=45.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.135 E(kin)=39.427 temperature=2.809 | | Etotal =41.634 grad(E)=0.260 E(BOND)=35.085 E(ANGL)=28.534 | | E(DIHE)=7.278 E(IMPR)=6.436 E(VDW )=42.726 E(ELEC)=47.357 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1953.219 E(kin)=7023.930 temperature=500.404 | | Etotal =-8977.149 grad(E)=35.530 E(BOND)=2239.495 E(ANGL)=2025.764 | | E(DIHE)=1526.060 E(IMPR)=166.464 E(VDW )=486.606 E(ELEC)=-15480.483 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=45.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.032 E(kin)=50.384 temperature=3.589 | | Etotal =450.359 grad(E)=0.569 E(BOND)=64.250 E(ANGL)=50.790 | | E(DIHE)=79.749 E(IMPR)=11.283 E(VDW )=125.531 E(ELEC)=255.085 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=8.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2244.350 E(kin)=6989.162 temperature=497.927 | | Etotal =-9233.512 grad(E)=35.494 E(BOND)=2190.131 E(ANGL)=2001.872 | | E(DIHE)=1496.907 E(IMPR)=188.427 E(VDW )=393.009 E(ELEC)=-15553.531 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=45.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.312 E(kin)=7010.303 temperature=499.433 | | Etotal =-9306.615 grad(E)=35.358 E(BOND)=2215.382 E(ANGL)=1961.887 | | E(DIHE)=1481.601 E(IMPR)=173.824 E(VDW )=398.761 E(ELEC)=-15600.094 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=47.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.778 E(kin)=46.255 temperature=3.295 | | Etotal =62.388 grad(E)=0.321 E(BOND)=36.153 E(ANGL)=27.747 | | E(DIHE)=8.358 E(IMPR)=7.235 E(VDW )=14.515 E(ELEC)=40.279 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=7.456 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1962.017 E(kin)=7023.581 temperature=500.379 | | Etotal =-8985.597 grad(E)=35.525 E(BOND)=2238.876 E(ANGL)=2024.127 | | E(DIHE)=1524.920 E(IMPR)=166.652 E(VDW )=484.354 E(ELEC)=-15483.550 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=45.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=451.489 E(kin)=50.328 temperature=3.586 | | Etotal =447.699 grad(E)=0.565 E(BOND)=63.799 E(ANGL)=51.333 | | E(DIHE)=79.044 E(IMPR)=11.258 E(VDW )=124.708 E(ELEC)=252.585 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=8.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2122.034 E(kin)=6992.413 temperature=498.158 | | Etotal =-9114.448 grad(E)=35.994 E(BOND)=2253.465 E(ANGL)=2006.139 | | E(DIHE)=1507.070 E(IMPR)=172.796 E(VDW )=464.892 E(ELEC)=-15570.500 | | E(HARM)=0.000 E(CDIH)=14.480 E(NCS )=0.000 E(NOE )=37.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.268 E(kin)=7004.380 temperature=499.011 | | Etotal =-9177.648 grad(E)=35.473 E(BOND)=2227.085 E(ANGL)=2003.416 | | E(DIHE)=1507.289 E(IMPR)=179.104 E(VDW )=335.432 E(ELEC)=-15481.156 | | E(HARM)=0.000 E(CDIH)=12.107 E(NCS )=0.000 E(NOE )=39.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.114 E(kin)=35.357 temperature=2.519 | | Etotal =47.780 grad(E)=0.278 E(BOND)=35.561 E(ANGL)=29.390 | | E(DIHE)=8.408 E(IMPR)=4.528 E(VDW )=44.148 E(ELEC)=69.455 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=3.358 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1967.298 E(kin)=7023.101 temperature=500.345 | | Etotal =-8990.399 grad(E)=35.524 E(BOND)=2238.582 E(ANGL)=2023.609 | | E(DIHE)=1524.479 E(IMPR)=166.964 E(VDW )=480.631 E(ELEC)=-15483.490 | | E(HARM)=0.000 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=45.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=447.071 E(kin)=50.098 temperature=3.569 | | Etotal =443.147 grad(E)=0.559 E(BOND)=63.274 E(ANGL)=51.003 | | E(DIHE)=78.110 E(IMPR)=11.308 E(VDW )=125.510 E(ELEC)=249.649 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4709 SELRPN: 0 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.01637 -0.03041 0.03285 ang. mom. [amu A/ps] :-146274.09918 -86764.25935 2838.08007 kin. ener. [Kcal/mol] : 0.63931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 12118 exclusions, 4145 interactions(1-4) and 7973 GB exclusions NBONDS: found 558691 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)=-1005.794 E(kin)=7022.063 temperature=500.271 | | Etotal =-8027.857 grad(E)=35.450 E(BOND)=2208.459 E(ANGL)=2063.903 | | E(DIHE)=2511.784 E(IMPR)=241.914 E(VDW )=464.892 E(ELEC)=-15570.500 | | E(HARM)=0.000 E(CDIH)=14.480 E(NCS )=0.000 E(NOE )=37.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1297.554 E(kin)=7021.152 temperature=500.206 | | Etotal =-8318.706 grad(E)=35.225 E(BOND)=2213.145 E(ANGL)=2009.224 | | E(DIHE)=2335.884 E(IMPR)=217.491 E(VDW )=395.222 E(ELEC)=-15541.132 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=44.732 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1147.534 E(kin)=7054.635 temperature=502.591 | | Etotal =-8202.169 grad(E)=35.574 E(BOND)=2259.404 E(ANGL)=2043.213 | | E(DIHE)=2379.110 E(IMPR)=222.790 E(VDW )=420.784 E(ELEC)=-15580.217 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=40.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.223 E(kin)=50.376 temperature=3.589 | | Etotal =106.572 grad(E)=0.362 E(BOND)=50.513 E(ANGL)=31.214 | | E(DIHE)=50.521 E(IMPR)=7.788 E(VDW )=26.762 E(ELEC)=41.125 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=7.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1290.120 E(kin)=7019.338 temperature=500.077 | | Etotal =-8309.458 grad(E)=35.220 E(BOND)=2210.988 E(ANGL)=1972.946 | | E(DIHE)=2329.440 E(IMPR)=203.333 E(VDW )=330.437 E(ELEC)=-15410.990 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=43.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1295.298 E(kin)=7016.981 temperature=499.909 | | Etotal =-8312.279 grad(E)=35.399 E(BOND)=2229.366 E(ANGL)=1969.363 | | E(DIHE)=2314.103 E(IMPR)=205.862 E(VDW )=331.197 E(ELEC)=-15422.002 | | E(HARM)=0.000 E(CDIH)=12.261 E(NCS )=0.000 E(NOE )=47.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.832 E(kin)=41.969 temperature=2.990 | | Etotal =43.082 grad(E)=0.274 E(BOND)=30.446 E(ANGL)=36.564 | | E(DIHE)=8.256 E(IMPR)=7.168 E(VDW )=27.844 E(ELEC)=42.580 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=5.285 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1221.416 E(kin)=7035.808 temperature=501.250 | | Etotal =-8257.224 grad(E)=35.487 E(BOND)=2244.385 E(ANGL)=2006.288 | | E(DIHE)=2346.606 E(IMPR)=214.326 E(VDW )=375.991 E(ELEC)=-15501.110 | | E(HARM)=0.000 E(CDIH)=12.180 E(NCS )=0.000 E(NOE )=44.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.538 E(kin)=50.041 temperature=3.565 | | Etotal =98.173 grad(E)=0.333 E(BOND)=44.326 E(ANGL)=50.191 | | E(DIHE)=48.649 E(IMPR)=11.299 E(VDW )=52.462 E(ELEC)=89.499 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1346.626 E(kin)=6954.596 temperature=495.464 | | Etotal =-8301.222 grad(E)=35.548 E(BOND)=2245.541 E(ANGL)=1994.802 | | E(DIHE)=2299.966 E(IMPR)=193.781 E(VDW )=293.473 E(ELEC)=-15393.559 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=53.822 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1316.897 E(kin)=7024.500 temperature=500.444 | | Etotal =-8341.397 grad(E)=35.380 E(BOND)=2229.169 E(ANGL)=1972.775 | | E(DIHE)=2313.215 E(IMPR)=195.986 E(VDW )=336.163 E(ELEC)=-15448.969 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=48.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.722 E(kin)=47.462 temperature=3.381 | | Etotal =56.509 grad(E)=0.325 E(BOND)=37.387 E(ANGL)=32.277 | | E(DIHE)=9.935 E(IMPR)=3.686 E(VDW )=34.868 E(ELEC)=45.880 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1253.243 E(kin)=7032.039 temperature=500.982 | | Etotal =-8285.282 grad(E)=35.451 E(BOND)=2239.313 E(ANGL)=1995.117 | | E(DIHE)=2335.476 E(IMPR)=208.213 E(VDW )=362.715 E(ELEC)=-15483.729 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=45.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.564 E(kin)=49.484 temperature=3.525 | | Etotal =95.206 grad(E)=0.334 E(BOND)=42.747 E(ANGL)=47.710 | | E(DIHE)=43.110 E(IMPR)=12.821 E(VDW )=50.917 E(ELEC)=81.522 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=7.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1231.587 E(kin)=7002.628 temperature=498.886 | | Etotal =-8234.215 grad(E)=35.812 E(BOND)=2267.364 E(ANGL)=2045.283 | | E(DIHE)=2317.408 E(IMPR)=194.987 E(VDW )=376.910 E(ELEC)=-15500.836 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=52.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1285.906 E(kin)=7006.349 temperature=499.151 | | Etotal =-8292.255 grad(E)=35.475 E(BOND)=2244.086 E(ANGL)=1998.078 | | E(DIHE)=2300.702 E(IMPR)=193.686 E(VDW )=352.641 E(ELEC)=-15446.321 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=51.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.463 E(kin)=26.795 temperature=1.909 | | Etotal =38.028 grad(E)=0.197 E(BOND)=28.584 E(ANGL)=25.843 | | E(DIHE)=9.473 E(IMPR)=7.465 E(VDW )=33.886 E(ELEC)=26.165 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1261.409 E(kin)=7025.616 temperature=500.524 | | Etotal =-8287.025 grad(E)=35.457 E(BOND)=2240.506 E(ANGL)=1995.857 | | E(DIHE)=2326.782 E(IMPR)=204.581 E(VDW )=360.196 E(ELEC)=-15474.377 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=46.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.919 E(kin)=46.257 temperature=3.296 | | Etotal =84.669 grad(E)=0.306 E(BOND)=39.737 E(ANGL)=43.311 | | E(DIHE)=40.534 E(IMPR)=13.296 E(VDW )=47.440 E(ELEC)=73.607 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.00189 0.02207 0.00473 ang. mom. [amu A/ps] : 149840.01513 40648.59834 -3140.86190 kin. ener. [Kcal/mol] : 0.14440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-1411.899 E(kin)=6726.414 temperature=479.208 | | Etotal =-8138.313 grad(E)=35.325 E(BOND)=2226.982 E(ANGL)=2103.572 | | E(DIHE)=2317.408 E(IMPR)=272.982 E(VDW )=376.910 E(ELEC)=-15500.836 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=52.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1778.872 E(kin)=6678.726 temperature=475.811 | | Etotal =-8457.598 grad(E)=34.782 E(BOND)=2173.122 E(ANGL)=1915.743 | | E(DIHE)=2323.046 E(IMPR)=204.465 E(VDW )=338.613 E(ELEC)=-15480.147 | | E(HARM)=0.000 E(CDIH)=14.150 E(NCS )=0.000 E(NOE )=53.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1653.020 E(kin)=6711.699 temperature=478.160 | | Etotal =-8364.719 grad(E)=34.640 E(BOND)=2168.091 E(ANGL)=1938.579 | | E(DIHE)=2312.909 E(IMPR)=230.986 E(VDW )=362.059 E(ELEC)=-15437.281 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=48.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.108 E(kin)=46.710 temperature=3.328 | | Etotal =92.655 grad(E)=0.304 E(BOND)=34.121 E(ANGL)=51.055 | | E(DIHE)=6.581 E(IMPR)=20.493 E(VDW )=25.062 E(ELEC)=61.856 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=4.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1974.671 E(kin)=6658.159 temperature=474.345 | | Etotal =-8632.830 grad(E)=34.551 E(BOND)=2151.550 E(ANGL)=1890.728 | | E(DIHE)=2312.982 E(IMPR)=212.840 E(VDW )=392.876 E(ELEC)=-15641.813 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=35.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.889 E(kin)=6690.990 temperature=476.684 | | Etotal =-8580.878 grad(E)=34.263 E(BOND)=2123.945 E(ANGL)=1902.793 | | E(DIHE)=2302.037 E(IMPR)=220.337 E(VDW )=344.223 E(ELEC)=-15523.713 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=39.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.319 E(kin)=44.143 temperature=3.145 | | Etotal =62.122 grad(E)=0.208 E(BOND)=31.623 E(ANGL)=45.640 | | E(DIHE)=7.406 E(IMPR)=7.786 E(VDW )=34.865 E(ELEC)=74.504 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1771.455 E(kin)=6701.344 temperature=477.422 | | Etotal =-8472.799 grad(E)=34.452 E(BOND)=2146.018 E(ANGL)=1920.686 | | E(DIHE)=2307.473 E(IMPR)=225.662 E(VDW )=353.141 E(ELEC)=-15480.497 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=44.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.999 E(kin)=46.610 temperature=3.321 | | Etotal =133.803 grad(E)=0.321 E(BOND)=39.615 E(ANGL)=51.623 | | E(DIHE)=8.867 E(IMPR)=16.390 E(VDW )=31.644 E(ELEC)=80.970 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=7.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1876.063 E(kin)=6677.193 temperature=475.701 | | Etotal =-8553.256 grad(E)=34.303 E(BOND)=2136.199 E(ANGL)=1901.324 | | E(DIHE)=2340.669 E(IMPR)=224.895 E(VDW )=423.292 E(ELEC)=-15640.791 | | E(HARM)=0.000 E(CDIH)=19.714 E(NCS )=0.000 E(NOE )=41.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2000.275 E(kin)=6654.572 temperature=474.090 | | Etotal =-8654.847 grad(E)=34.153 E(BOND)=2115.540 E(ANGL)=1884.940 | | E(DIHE)=2313.711 E(IMPR)=219.966 E(VDW )=415.375 E(ELEC)=-15666.768 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=50.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.157 E(kin)=45.899 temperature=3.270 | | Etotal =76.365 grad(E)=0.266 E(BOND)=35.879 E(ANGL)=23.864 | | E(DIHE)=13.808 E(IMPR)=4.308 E(VDW )=25.015 E(ELEC)=35.670 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=5.934 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1847.728 E(kin)=6685.753 temperature=476.311 | | Etotal =-8533.481 grad(E)=34.352 E(BOND)=2135.858 E(ANGL)=1908.771 | | E(DIHE)=2309.552 E(IMPR)=223.763 E(VDW )=373.885 E(ELEC)=-15542.587 | | E(HARM)=0.000 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=46.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.557 E(kin)=51.349 temperature=3.658 | | Etotal =145.754 grad(E)=0.335 E(BOND)=41.009 E(ANGL)=47.439 | | E(DIHE)=11.163 E(IMPR)=13.874 E(VDW )=41.676 E(ELEC)=111.827 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=7.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1954.139 E(kin)=6699.074 temperature=477.260 | | Etotal =-8653.213 grad(E)=34.333 E(BOND)=2116.860 E(ANGL)=1859.886 | | E(DIHE)=2346.841 E(IMPR)=227.414 E(VDW )=337.408 E(ELEC)=-15604.653 | | E(HARM)=0.000 E(CDIH)=21.242 E(NCS )=0.000 E(NOE )=41.789 | | 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)=-1905.126 E(kin)=6678.186 temperature=475.772 | | Etotal =-8583.313 grad(E)=34.318 E(BOND)=2131.529 E(ANGL)=1887.360 | | E(DIHE)=2326.778 E(IMPR)=219.585 E(VDW )=384.416 E(ELEC)=-15591.223 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=42.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.718 E(kin)=42.439 temperature=3.023 | | Etotal =54.819 grad(E)=0.215 E(BOND)=29.922 E(ANGL)=30.483 | | E(DIHE)=16.416 E(IMPR)=10.446 E(VDW )=34.639 E(ELEC)=45.385 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1862.078 E(kin)=6683.862 temperature=476.176 | | Etotal =-8545.939 grad(E)=34.343 E(BOND)=2134.776 E(ANGL)=1903.418 | | E(DIHE)=2313.859 E(IMPR)=222.718 E(VDW )=376.518 E(ELEC)=-15554.746 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=45.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.067 E(kin)=49.381 temperature=3.518 | | Etotal =130.958 grad(E)=0.310 E(BOND)=38.583 E(ANGL)=44.789 | | E(DIHE)=14.713 E(IMPR)=13.226 E(VDW )=40.291 E(ELEC)=101.673 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=7.122 | | 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] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.01356 -0.00122 0.01255 ang. mom. [amu A/ps] :-257006.33121 317258.96406 168825.75809 kin. ener. [Kcal/mol] : 0.09644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-2300.018 E(kin)=6246.136 temperature=444.992 | | Etotal =-8546.154 grad(E)=33.946 E(BOND)=2080.940 E(ANGL)=1911.900 | | E(DIHE)=2346.841 E(IMPR)=318.379 E(VDW )=337.408 E(ELEC)=-15604.653 | | E(HARM)=0.000 E(CDIH)=21.242 E(NCS )=0.000 E(NOE )=41.789 | | 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 558344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2645.665 E(kin)=6407.822 temperature=456.511 | | Etotal =-9053.488 grad(E)=32.710 E(BOND)=1981.678 E(ANGL)=1741.620 | | E(DIHE)=2317.612 E(IMPR)=263.248 E(VDW )=461.646 E(ELEC)=-15871.044 | | E(HARM)=0.000 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=41.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.206 E(kin)=6361.600 temperature=453.218 | | Etotal =-8850.806 grad(E)=33.445 E(BOND)=2029.628 E(ANGL)=1822.310 | | E(DIHE)=2316.912 E(IMPR)=266.763 E(VDW )=367.815 E(ELEC)=-15715.312 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=45.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.740 E(kin)=44.868 temperature=3.197 | | Etotal =106.182 grad(E)=0.375 E(BOND)=32.763 E(ANGL)=50.655 | | E(DIHE)=12.503 E(IMPR)=15.324 E(VDW )=47.501 E(ELEC)=90.065 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=2.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2725.358 E(kin)=6341.689 temperature=451.799 | | Etotal =-9067.047 grad(E)=32.802 E(BOND)=1983.265 E(ANGL)=1796.341 | | E(DIHE)=2317.589 E(IMPR)=244.897 E(VDW )=408.984 E(ELEC)=-15873.795 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=41.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2690.556 E(kin)=6324.394 temperature=450.567 | | Etotal =-9014.949 grad(E)=33.157 E(BOND)=2008.618 E(ANGL)=1795.389 | | E(DIHE)=2319.412 E(IMPR)=242.486 E(VDW )=422.496 E(ELEC)=-15864.402 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=47.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.423 E(kin)=47.497 temperature=3.384 | | Etotal =49.087 grad(E)=0.349 E(BOND)=39.868 E(ANGL)=39.557 | | E(DIHE)=8.205 E(IMPR)=8.302 E(VDW )=21.184 E(ELEC)=24.836 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=6.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2589.881 E(kin)=6342.997 temperature=451.892 | | Etotal =-8932.878 grad(E)=33.301 E(BOND)=2019.123 E(ANGL)=1808.850 | | E(DIHE)=2318.162 E(IMPR)=254.625 E(VDW )=395.156 E(ELEC)=-15789.857 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=46.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.153 E(kin)=49.806 temperature=3.548 | | Etotal =116.524 grad(E)=0.390 E(BOND)=37.971 E(ANGL)=47.397 | | E(DIHE)=10.649 E(IMPR)=17.298 E(VDW )=45.826 E(ELEC)=99.606 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2692.862 E(kin)=6348.006 temperature=452.249 | | Etotal =-9040.868 grad(E)=32.752 E(BOND)=2011.652 E(ANGL)=1819.854 | | E(DIHE)=2314.983 E(IMPR)=240.117 E(VDW )=368.916 E(ELEC)=-15850.500 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=47.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.338 E(kin)=6312.532 temperature=449.722 | | Etotal =-9016.870 grad(E)=33.144 E(BOND)=2012.878 E(ANGL)=1805.281 | | E(DIHE)=2309.426 E(IMPR)=246.473 E(VDW )=384.886 E(ELEC)=-15828.413 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=41.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.695 E(kin)=25.734 temperature=1.833 | | Etotal =29.334 grad(E)=0.246 E(BOND)=29.425 E(ANGL)=41.549 | | E(DIHE)=8.173 E(IMPR)=11.136 E(VDW )=29.238 E(ELEC)=64.690 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2628.033 E(kin)=6332.842 temperature=451.169 | | Etotal =-8960.875 grad(E)=33.249 E(BOND)=2017.041 E(ANGL)=1807.660 | | E(DIHE)=2315.250 E(IMPR)=251.907 E(VDW )=391.732 E(ELEC)=-15802.709 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=44.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.548 E(kin)=45.615 temperature=3.250 | | Etotal =104.434 grad(E)=0.357 E(BOND)=35.475 E(ANGL)=45.562 | | E(DIHE)=10.715 E(IMPR)=15.987 E(VDW )=41.333 E(ELEC)=91.321 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2837.870 E(kin)=6274.950 temperature=447.044 | | Etotal =-9112.820 grad(E)=32.905 E(BOND)=2029.223 E(ANGL)=1835.978 | | E(DIHE)=2316.931 E(IMPR)=231.015 E(VDW )=380.492 E(ELEC)=-15949.851 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=34.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2780.851 E(kin)=6333.206 temperature=451.195 | | Etotal =-9114.056 grad(E)=33.015 E(BOND)=2000.632 E(ANGL)=1791.740 | | E(DIHE)=2310.649 E(IMPR)=240.516 E(VDW )=406.119 E(ELEC)=-15918.836 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=44.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.658 E(kin)=41.189 temperature=2.934 | | Etotal =68.063 grad(E)=0.326 E(BOND)=28.164 E(ANGL)=33.848 | | E(DIHE)=8.489 E(IMPR)=8.993 E(VDW )=21.179 E(ELEC)=55.528 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2666.238 E(kin)=6332.933 temperature=451.175 | | Etotal =-8999.171 grad(E)=33.190 E(BOND)=2012.939 E(ANGL)=1803.680 | | E(DIHE)=2314.099 E(IMPR)=249.060 E(VDW )=395.329 E(ELEC)=-15831.741 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=44.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.691 E(kin)=44.550 temperature=3.174 | | Etotal =117.207 grad(E)=0.364 E(BOND)=34.535 E(ANGL)=43.484 | | E(DIHE)=10.397 E(IMPR)=15.370 E(VDW )=37.845 E(ELEC)=97.745 | | E(HARM)=0.000 E(CDIH)=4.709 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.04515 0.07715 -0.00378 ang. mom. [amu A/ps] :-133035.55473 26315.95818-146952.71090 kin. ener. [Kcal/mol] : 2.25245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-2996.066 E(kin)=6004.971 temperature=427.810 | | Etotal =-9001.037 grad(E)=32.605 E(BOND)=1995.812 E(ANGL)=1888.768 | | E(DIHE)=2316.931 E(IMPR)=323.420 E(VDW )=380.492 E(ELEC)=-15949.851 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=34.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3365.537 E(kin)=5933.362 temperature=422.709 | | Etotal =-9298.898 grad(E)=32.284 E(BOND)=2010.858 E(ANGL)=1715.786 | | E(DIHE)=2288.134 E(IMPR)=284.590 E(VDW )=457.606 E(ELEC)=-16105.695 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=40.239 | | 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)=-3202.404 E(kin)=6009.635 temperature=428.143 | | Etotal =-9212.039 grad(E)=32.553 E(BOND)=1972.726 E(ANGL)=1741.874 | | E(DIHE)=2288.186 E(IMPR)=289.168 E(VDW )=419.676 E(ELEC)=-15979.937 | | E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=44.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.543 E(kin)=48.184 temperature=3.433 | | Etotal =107.998 grad(E)=0.263 E(BOND)=46.519 E(ANGL)=38.324 | | E(DIHE)=12.567 E(IMPR)=9.430 E(VDW )=15.035 E(ELEC)=48.801 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=7.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3491.647 E(kin)=5965.757 temperature=425.017 | | Etotal =-9457.405 grad(E)=32.013 E(BOND)=1944.601 E(ANGL)=1707.812 | | E(DIHE)=2298.421 E(IMPR)=239.302 E(VDW )=476.994 E(ELEC)=-16178.191 | | E(HARM)=0.000 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=43.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3431.654 E(kin)=5981.279 temperature=426.123 | | Etotal =-9412.933 grad(E)=32.251 E(BOND)=1950.438 E(ANGL)=1707.557 | | E(DIHE)=2295.510 E(IMPR)=254.455 E(VDW )=426.111 E(ELEC)=-16095.909 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=38.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.673 E(kin)=47.293 temperature=3.369 | | Etotal =68.962 grad(E)=0.197 E(BOND)=37.054 E(ANGL)=26.045 | | E(DIHE)=9.683 E(IMPR)=11.650 E(VDW )=34.593 E(ELEC)=40.589 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3317.029 E(kin)=5995.457 temperature=427.133 | | Etotal =-9312.486 grad(E)=32.402 E(BOND)=1961.582 E(ANGL)=1724.715 | | E(DIHE)=2291.848 E(IMPR)=271.811 E(VDW )=422.893 E(ELEC)=-16037.923 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=41.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.993 E(kin)=49.801 temperature=3.548 | | Etotal =135.275 grad(E)=0.277 E(BOND)=43.505 E(ANGL)=36.986 | | E(DIHE)=11.801 E(IMPR)=20.337 E(VDW )=26.865 E(ELEC)=73.327 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3471.497 E(kin)=6066.823 temperature=432.217 | | Etotal =-9538.321 grad(E)=32.031 E(BOND)=1941.312 E(ANGL)=1639.285 | | E(DIHE)=2266.628 E(IMPR)=243.221 E(VDW )=512.299 E(ELEC)=-16204.765 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=51.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3481.673 E(kin)=5966.116 temperature=425.042 | | Etotal =-9447.789 grad(E)=32.160 E(BOND)=1942.635 E(ANGL)=1684.690 | | E(DIHE)=2297.973 E(IMPR)=247.326 E(VDW )=535.377 E(ELEC)=-16211.574 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=44.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.241 E(kin)=43.232 temperature=3.080 | | Etotal =44.042 grad(E)=0.238 E(BOND)=35.354 E(ANGL)=24.313 | | E(DIHE)=12.050 E(IMPR)=8.758 E(VDW )=26.312 E(ELEC)=45.804 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3371.910 E(kin)=5985.677 temperature=426.436 | | Etotal =-9357.587 grad(E)=32.321 E(BOND)=1955.267 E(ANGL)=1711.373 | | E(DIHE)=2293.890 E(IMPR)=263.650 E(VDW )=460.388 E(ELEC)=-16095.807 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=42.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.995 E(kin)=49.677 temperature=3.539 | | Etotal =130.055 grad(E)=0.288 E(BOND)=41.931 E(ANGL)=38.276 | | E(DIHE)=12.230 E(IMPR)=20.845 E(VDW )=59.360 E(ELEC)=104.809 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3569.014 E(kin)=5992.583 temperature=426.928 | | Etotal =-9561.597 grad(E)=32.219 E(BOND)=1951.284 E(ANGL)=1652.546 | | E(DIHE)=2272.036 E(IMPR)=252.073 E(VDW )=472.115 E(ELEC)=-16205.984 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=36.339 | | 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)=-3560.433 E(kin)=5976.475 temperature=425.780 | | Etotal =-9536.908 grad(E)=32.071 E(BOND)=1933.547 E(ANGL)=1672.666 | | E(DIHE)=2281.537 E(IMPR)=242.257 E(VDW )=492.350 E(ELEC)=-16212.503 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=39.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.384 E(kin)=43.319 temperature=3.086 | | Etotal =45.783 grad(E)=0.305 E(BOND)=28.486 E(ANGL)=29.076 | | E(DIHE)=7.356 E(IMPR)=8.377 E(VDW )=10.738 E(ELEC)=26.664 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=8.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3419.041 E(kin)=5983.376 temperature=426.272 | | Etotal =-9402.417 grad(E)=32.259 E(BOND)=1949.837 E(ANGL)=1701.696 | | E(DIHE)=2290.802 E(IMPR)=258.301 E(VDW )=468.378 E(ELEC)=-16124.981 | | E(HARM)=0.000 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=41.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.486 E(kin)=48.331 temperature=3.443 | | Etotal =138.705 grad(E)=0.312 E(BOND)=40.124 E(ANGL)=39.888 | | E(DIHE)=12.423 E(IMPR)=20.718 E(VDW )=53.508 E(ELEC)=104.737 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.01917 -0.04075 -0.00391 ang. mom. [amu A/ps] : 5130.20548 -26928.10991 27722.37059 kin. ener. [Kcal/mol] : 0.57486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-3798.938 E(kin)=5649.934 temperature=402.517 | | Etotal =-9448.872 grad(E)=31.962 E(BOND)=1916.911 E(ANGL)=1698.815 | | E(DIHE)=2272.036 E(IMPR)=352.902 E(VDW )=472.115 E(ELEC)=-16205.984 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=36.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4164.643 E(kin)=5688.159 temperature=405.240 | | Etotal =-9852.803 grad(E)=31.453 E(BOND)=1860.555 E(ANGL)=1554.474 | | E(DIHE)=2273.270 E(IMPR)=238.558 E(VDW )=425.483 E(ELEC)=-16265.242 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=52.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4041.939 E(kin)=5660.457 temperature=403.266 | | Etotal =-9702.396 grad(E)=31.775 E(BOND)=1893.892 E(ANGL)=1614.550 | | E(DIHE)=2278.286 E(IMPR)=271.876 E(VDW )=454.239 E(ELEC)=-16268.566 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=42.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.828 E(kin)=45.524 temperature=3.243 | | Etotal =102.515 grad(E)=0.219 E(BOND)=32.819 E(ANGL)=30.742 | | E(DIHE)=3.730 E(IMPR)=25.652 E(VDW )=31.627 E(ELEC)=34.149 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=10.786 | | 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 567297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4272.446 E(kin)=5558.556 temperature=396.007 | | Etotal =-9831.002 grad(E)=31.663 E(BOND)=1878.660 E(ANGL)=1575.645 | | E(DIHE)=2276.428 E(IMPR)=260.795 E(VDW )=555.828 E(ELEC)=-16428.720 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=43.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4244.540 E(kin)=5625.120 temperature=400.749 | | Etotal =-9869.660 grad(E)=31.535 E(BOND)=1880.218 E(ANGL)=1573.664 | | E(DIHE)=2285.546 E(IMPR)=258.837 E(VDW )=519.468 E(ELEC)=-16446.124 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=47.720 | | 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)=56.089 E(kin)=43.410 temperature=3.093 | | Etotal =63.858 grad(E)=0.203 E(BOND)=33.746 E(ANGL)=25.364 | | E(DIHE)=8.934 E(IMPR)=11.706 E(VDW )=46.912 E(ELEC)=105.087 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4143.239 E(kin)=5642.789 temperature=402.008 | | Etotal =-9786.028 grad(E)=31.655 E(BOND)=1887.055 E(ANGL)=1594.107 | | E(DIHE)=2281.916 E(IMPR)=265.356 E(VDW )=486.854 E(ELEC)=-16357.345 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=45.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.892 E(kin)=47.860 temperature=3.410 | | Etotal =119.532 grad(E)=0.243 E(BOND)=33.981 E(ANGL)=34.816 | | E(DIHE)=7.749 E(IMPR)=20.977 E(VDW )=51.616 E(ELEC)=118.265 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4287.346 E(kin)=5601.878 temperature=399.093 | | Etotal =-9889.224 grad(E)=31.394 E(BOND)=1853.008 E(ANGL)=1586.117 | | E(DIHE)=2273.163 E(IMPR)=260.934 E(VDW )=475.234 E(ELEC)=-16386.189 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=40.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4252.292 E(kin)=5617.243 temperature=400.188 | | Etotal =-9869.535 grad(E)=31.496 E(BOND)=1870.003 E(ANGL)=1585.495 | | E(DIHE)=2282.013 E(IMPR)=254.565 E(VDW )=496.772 E(ELEC)=-16416.497 | | E(HARM)=0.000 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=47.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.296 E(kin)=39.217 temperature=2.794 | | Etotal =49.321 grad(E)=0.253 E(BOND)=25.190 E(ANGL)=25.911 | | E(DIHE)=5.889 E(IMPR)=9.168 E(VDW )=32.579 E(ELEC)=22.963 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=5.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4179.590 E(kin)=5634.274 temperature=401.401 | | Etotal =-9813.864 grad(E)=31.602 E(BOND)=1881.371 E(ANGL)=1591.236 | | E(DIHE)=2281.948 E(IMPR)=261.759 E(VDW )=490.160 E(ELEC)=-16377.062 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=46.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.166 E(kin)=46.741 temperature=3.330 | | Etotal =109.022 grad(E)=0.257 E(BOND)=32.341 E(ANGL)=32.379 | | E(DIHE)=7.183 E(IMPR)=18.635 E(VDW )=46.388 E(ELEC)=101.379 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=7.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4248.963 E(kin)=5653.357 temperature=402.761 | | Etotal =-9902.321 grad(E)=31.280 E(BOND)=1825.087 E(ANGL)=1595.257 | | E(DIHE)=2298.771 E(IMPR)=250.707 E(VDW )=556.293 E(ELEC)=-16482.485 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=43.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4253.035 E(kin)=5610.589 temperature=399.714 | | Etotal =-9863.624 grad(E)=31.494 E(BOND)=1864.741 E(ANGL)=1584.614 | | E(DIHE)=2277.580 E(IMPR)=261.074 E(VDW )=489.999 E(ELEC)=-16396.308 | | E(HARM)=0.000 E(CDIH)=9.816 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)=23.575 E(kin)=41.369 temperature=2.947 | | Etotal =44.501 grad(E)=0.311 E(BOND)=38.550 E(ANGL)=25.258 | | E(DIHE)=14.054 E(IMPR)=6.713 E(VDW )=35.535 E(ELEC)=66.657 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4197.952 E(kin)=5628.352 temperature=400.979 | | Etotal =-9826.304 grad(E)=31.575 E(BOND)=1877.214 E(ANGL)=1589.581 | | E(DIHE)=2280.856 E(IMPR)=261.588 E(VDW )=490.120 E(ELEC)=-16381.874 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=45.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.579 E(kin)=46.600 temperature=3.320 | | Etotal =99.366 grad(E)=0.276 E(BOND)=34.754 E(ANGL)=30.887 | | E(DIHE)=9.573 E(IMPR)=16.486 E(VDW )=43.927 E(ELEC)=94.279 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=6.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.00602 -0.04336 0.06354 ang. mom. [amu A/ps] : 14826.11645 33764.98119 45633.69633 kin. ener. [Kcal/mol] : 1.67504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-4510.898 E(kin)=5275.578 temperature=375.846 | | Etotal =-9786.476 grad(E)=31.100 E(BOND)=1793.552 E(ANGL)=1642.353 | | E(DIHE)=2298.771 E(IMPR)=350.990 E(VDW )=556.293 E(ELEC)=-16482.485 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=43.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5105.155 E(kin)=5341.817 temperature=380.566 | | Etotal =-10446.972 grad(E)=29.662 E(BOND)=1727.910 E(ANGL)=1487.377 | | E(DIHE)=2273.580 E(IMPR)=247.562 E(VDW )=575.871 E(ELEC)=-16809.119 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=37.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4802.413 E(kin)=5337.379 temperature=380.249 | | Etotal =-10139.792 grad(E)=30.466 E(BOND)=1787.450 E(ANGL)=1523.009 | | E(DIHE)=2289.998 E(IMPR)=279.959 E(VDW )=552.145 E(ELEC)=-16628.299 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=46.658 | | 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)=171.086 E(kin)=38.601 temperature=2.750 | | Etotal =175.772 grad(E)=0.404 E(BOND)=39.299 E(ANGL)=49.422 | | E(DIHE)=9.783 E(IMPR)=22.704 E(VDW )=13.602 E(ELEC)=97.607 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5168.513 E(kin)=5239.891 temperature=373.304 | | Etotal =-10408.403 grad(E)=29.876 E(BOND)=1733.523 E(ANGL)=1470.506 | | E(DIHE)=2295.091 E(IMPR)=262.379 E(VDW )=599.148 E(ELEC)=-16821.298 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=39.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5135.406 E(kin)=5269.157 temperature=375.389 | | Etotal =-10404.563 grad(E)=30.028 E(BOND)=1748.795 E(ANGL)=1490.119 | | E(DIHE)=2290.395 E(IMPR)=248.112 E(VDW )=604.481 E(ELEC)=-16838.838 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=43.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.136 E(kin)=31.211 temperature=2.224 | | Etotal =35.763 grad(E)=0.204 E(BOND)=29.834 E(ANGL)=19.404 | | E(DIHE)=9.286 E(IMPR)=13.050 E(VDW )=22.341 E(ELEC)=39.358 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4968.910 E(kin)=5303.268 temperature=377.819 | | Etotal =-10272.177 grad(E)=30.247 E(BOND)=1768.122 E(ANGL)=1506.564 | | E(DIHE)=2290.197 E(IMPR)=264.035 E(VDW )=578.313 E(ELEC)=-16733.569 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=44.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.348 E(kin)=48.945 temperature=3.487 | | Etotal =183.339 grad(E)=0.388 E(BOND)=39.885 E(ANGL)=40.988 | | E(DIHE)=9.540 E(IMPR)=24.423 E(VDW )=32.044 E(ELEC)=128.917 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5217.833 E(kin)=5259.014 temperature=374.666 | | Etotal =-10476.847 grad(E)=29.789 E(BOND)=1750.478 E(ANGL)=1432.390 | | E(DIHE)=2295.980 E(IMPR)=238.403 E(VDW )=689.063 E(ELEC)=-16960.939 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=65.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5180.949 E(kin)=5270.354 temperature=375.474 | | Etotal =-10451.303 grad(E)=29.965 E(BOND)=1749.659 E(ANGL)=1480.055 | | E(DIHE)=2295.504 E(IMPR)=245.654 E(VDW )=617.353 E(ELEC)=-16898.963 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=46.050 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.054 E(kin)=28.479 temperature=2.029 | | Etotal =39.992 grad(E)=0.236 E(BOND)=20.979 E(ANGL)=28.360 | | E(DIHE)=10.034 E(IMPR)=8.597 E(VDW )=37.583 E(ELEC)=68.268 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5039.589 E(kin)=5292.296 temperature=377.038 | | Etotal =-10331.886 grad(E)=30.153 E(BOND)=1761.968 E(ANGL)=1497.728 | | E(DIHE)=2291.966 E(IMPR)=257.908 E(VDW )=591.326 E(ELEC)=-16788.700 | | E(HARM)=0.000 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=45.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.571 E(kin)=45.915 temperature=3.271 | | Etotal =173.413 grad(E)=0.369 E(BOND)=35.819 E(ANGL)=39.297 | | E(DIHE)=10.024 E(IMPR)=22.302 E(VDW )=38.653 E(ELEC)=136.793 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5112.488 E(kin)=5337.769 temperature=380.277 | | Etotal =-10450.257 grad(E)=29.601 E(BOND)=1750.427 E(ANGL)=1450.997 | | E(DIHE)=2286.319 E(IMPR)=238.968 E(VDW )=586.637 E(ELEC)=-16824.192 | | E(HARM)=0.000 E(CDIH)=12.846 E(NCS )=0.000 E(NOE )=47.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5131.607 E(kin)=5252.478 temperature=374.201 | | Etotal =-10384.085 grad(E)=30.012 E(BOND)=1746.104 E(ANGL)=1504.187 | | E(DIHE)=2285.153 E(IMPR)=251.122 E(VDW )=627.378 E(ELEC)=-16853.868 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=42.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.319 E(kin)=35.564 temperature=2.534 | | Etotal =40.557 grad(E)=0.212 E(BOND)=21.165 E(ANGL)=26.005 | | E(DIHE)=6.990 E(IMPR)=8.826 E(VDW )=50.003 E(ELEC)=72.317 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=5.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5062.594 E(kin)=5282.342 temperature=376.328 | | Etotal =-10344.936 grad(E)=30.118 E(BOND)=1758.002 E(ANGL)=1499.342 | | E(DIHE)=2290.263 E(IMPR)=256.212 E(VDW )=600.339 E(ELEC)=-16804.992 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=44.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.883 E(kin)=46.847 temperature=3.337 | | Etotal =153.220 grad(E)=0.343 E(BOND)=33.488 E(ANGL)=36.539 | | E(DIHE)=9.812 E(IMPR)=20.028 E(VDW )=44.602 E(ELEC)=127.035 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=6.706 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.02126 0.03262 0.03082 ang. mom. [amu A/ps] : -63746.42158-123899.43964-136646.75943 kin. ener. [Kcal/mol] : 0.69384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-5375.369 E(kin)=4962.990 temperature=353.577 | | Etotal =-10338.359 grad(E)=29.482 E(BOND)=1720.807 E(ANGL)=1496.927 | | E(DIHE)=2286.319 E(IMPR)=334.555 E(VDW )=586.637 E(ELEC)=-16824.192 | | E(HARM)=0.000 E(CDIH)=12.846 E(NCS )=0.000 E(NOE )=47.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5758.507 E(kin)=4990.336 temperature=355.525 | | Etotal =-10748.843 grad(E)=28.441 E(BOND)=1611.095 E(ANGL)=1350.021 | | E(DIHE)=2305.308 E(IMPR)=265.886 E(VDW )=608.164 E(ELEC)=-16956.191 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=53.565 | | 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)=-5596.668 E(kin)=4960.034 temperature=353.366 | | Etotal =-10556.702 grad(E)=29.032 E(BOND)=1673.770 E(ANGL)=1425.724 | | E(DIHE)=2292.149 E(IMPR)=270.549 E(VDW )=518.350 E(ELEC)=-16793.187 | | E(HARM)=0.000 E(CDIH)=11.226 E(NCS )=0.000 E(NOE )=44.719 | | 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)=117.371 E(kin)=35.067 temperature=2.498 | | Etotal =110.832 grad(E)=0.248 E(BOND)=32.095 E(ANGL)=30.146 | | E(DIHE)=7.731 E(IMPR)=18.881 E(VDW )=48.522 E(ELEC)=77.938 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5930.047 E(kin)=4941.599 temperature=352.053 | | Etotal =-10871.646 grad(E)=28.257 E(BOND)=1626.895 E(ANGL)=1413.721 | | E(DIHE)=2282.968 E(IMPR)=256.493 E(VDW )=650.095 E(ELEC)=-17147.653 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=37.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5874.802 E(kin)=4932.541 temperature=351.408 | | Etotal =-10807.342 grad(E)=28.635 E(BOND)=1658.095 E(ANGL)=1407.293 | | E(DIHE)=2281.127 E(IMPR)=255.832 E(VDW )=607.820 E(ELEC)=-17070.274 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=43.189 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.633 E(kin)=25.808 temperature=1.839 | | Etotal =52.856 grad(E)=0.184 E(BOND)=19.995 E(ANGL)=18.544 | | E(DIHE)=10.139 E(IMPR)=6.362 E(VDW )=29.587 E(ELEC)=62.841 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=4.385 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5735.735 E(kin)=4946.287 temperature=352.387 | | Etotal =-10682.022 grad(E)=28.833 E(BOND)=1665.933 E(ANGL)=1416.508 | | E(DIHE)=2286.638 E(IMPR)=263.190 E(VDW )=563.085 E(ELEC)=-16931.731 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=43.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.998 E(kin)=33.717 temperature=2.402 | | Etotal =152.459 grad(E)=0.295 E(BOND)=27.863 E(ANGL)=26.669 | | E(DIHE)=10.566 E(IMPR)=15.894 E(VDW )=60.134 E(ELEC)=155.583 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=4.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6073.164 E(kin)=4896.266 temperature=348.823 | | Etotal =-10969.430 grad(E)=28.286 E(BOND)=1649.767 E(ANGL)=1365.627 | | E(DIHE)=2279.332 E(IMPR)=259.361 E(VDW )=638.243 E(ELEC)=-17203.040 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=33.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5994.766 E(kin)=4929.916 temperature=351.221 | | Etotal =-10924.682 grad(E)=28.481 E(BOND)=1646.486 E(ANGL)=1384.102 | | E(DIHE)=2281.910 E(IMPR)=249.073 E(VDW )=623.090 E(ELEC)=-17163.917 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=45.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.780 E(kin)=35.715 temperature=2.544 | | Etotal =60.104 grad(E)=0.208 E(BOND)=25.264 E(ANGL)=26.745 | | E(DIHE)=5.291 E(IMPR)=11.321 E(VDW )=20.522 E(ELEC)=39.465 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5822.079 E(kin)=4940.830 temperature=351.998 | | Etotal =-10762.909 grad(E)=28.716 E(BOND)=1659.450 E(ANGL)=1405.706 | | E(DIHE)=2285.062 E(IMPR)=258.485 E(VDW )=583.087 E(ELEC)=-17009.126 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.280 E(kin)=35.251 temperature=2.511 | | Etotal =172.584 grad(E)=0.316 E(BOND)=28.537 E(ANGL)=30.757 | | E(DIHE)=9.420 E(IMPR)=15.982 E(VDW )=57.890 E(ELEC)=169.224 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=4.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6070.397 E(kin)=4928.214 temperature=351.099 | | Etotal =-10998.611 grad(E)=28.480 E(BOND)=1671.181 E(ANGL)=1336.308 | | E(DIHE)=2305.285 E(IMPR)=250.386 E(VDW )=663.188 E(ELEC)=-17276.216 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=43.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6052.995 E(kin)=4913.397 temperature=350.044 | | Etotal =-10966.391 grad(E)=28.397 E(BOND)=1639.365 E(ANGL)=1372.077 | | E(DIHE)=2287.772 E(IMPR)=257.684 E(VDW )=654.246 E(ELEC)=-17230.294 | | E(HARM)=0.000 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=43.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.441 E(kin)=30.633 temperature=2.182 | | Etotal =33.574 grad(E)=0.178 E(BOND)=25.208 E(ANGL)=22.925 | | E(DIHE)=4.882 E(IMPR)=11.698 E(VDW )=24.292 E(ELEC)=32.629 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5879.808 E(kin)=4933.972 temperature=351.510 | | Etotal =-10813.779 grad(E)=28.636 E(BOND)=1654.429 E(ANGL)=1397.299 | | E(DIHE)=2285.740 E(IMPR)=258.285 E(VDW )=600.876 E(ELEC)=-17064.418 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=44.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.287 E(kin)=36.162 temperature=2.576 | | Etotal =174.311 grad(E)=0.319 E(BOND)=29.074 E(ANGL)=32.449 | | E(DIHE)=8.596 E(IMPR)=15.030 E(VDW )=60.087 E(ELEC)=175.827 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=5.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.08010 0.03769 -0.03965 ang. mom. [amu A/ps] : -1275.71063 -31850.05410 -20465.56322 kin. ener. [Kcal/mol] : 2.64733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-6335.388 E(kin)=4549.030 temperature=324.085 | | Etotal =-10884.418 grad(E)=28.490 E(BOND)=1645.204 E(ANGL)=1376.324 | | E(DIHE)=2305.285 E(IMPR)=350.540 E(VDW )=663.188 E(ELEC)=-17276.216 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=43.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6735.512 E(kin)=4598.801 temperature=327.631 | | Etotal =-11334.312 grad(E)=28.160 E(BOND)=1646.119 E(ANGL)=1294.931 | | E(DIHE)=2283.087 E(IMPR)=237.427 E(VDW )=608.817 E(ELEC)=-17445.198 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=33.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6553.861 E(kin)=4612.924 temperature=328.637 | | Etotal =-11166.786 grad(E)=28.254 E(BOND)=1627.774 E(ANGL)=1304.000 | | E(DIHE)=2292.386 E(IMPR)=264.677 E(VDW )=647.800 E(ELEC)=-17358.656 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=44.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.195 E(kin)=35.019 temperature=2.495 | | Etotal =139.234 grad(E)=0.252 E(BOND)=29.135 E(ANGL)=34.145 | | E(DIHE)=7.001 E(IMPR)=17.615 E(VDW )=28.050 E(ELEC)=61.719 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=6.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6875.111 E(kin)=4562.646 temperature=325.055 | | Etotal =-11437.757 grad(E)=27.463 E(BOND)=1598.744 E(ANGL)=1280.270 | | E(DIHE)=2284.966 E(IMPR)=235.915 E(VDW )=722.867 E(ELEC)=-17618.164 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=51.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6835.389 E(kin)=4577.096 temperature=326.085 | | Etotal =-11412.485 grad(E)=27.805 E(BOND)=1598.135 E(ANGL)=1296.890 | | E(DIHE)=2285.104 E(IMPR)=246.597 E(VDW )=680.486 E(ELEC)=-17570.595 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=42.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.864 E(kin)=30.123 temperature=2.146 | | Etotal =31.218 grad(E)=0.261 E(BOND)=27.383 E(ANGL)=19.734 | | E(DIHE)=5.735 E(IMPR)=11.435 E(VDW )=40.327 E(ELEC)=60.792 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=8.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6694.625 E(kin)=4595.010 temperature=327.361 | | Etotal =-11289.635 grad(E)=28.029 E(BOND)=1612.955 E(ANGL)=1300.445 | | E(DIHE)=2288.745 E(IMPR)=255.637 E(VDW )=664.143 E(ELEC)=-17464.626 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=43.177 | | 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)=175.266 E(kin)=37.253 temperature=2.654 | | Etotal =158.973 grad(E)=0.341 E(BOND)=31.922 E(ANGL)=28.112 | | E(DIHE)=7.363 E(IMPR)=17.385 E(VDW )=38.388 E(ELEC)=122.401 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6958.223 E(kin)=4552.282 temperature=324.317 | | Etotal =-11510.504 grad(E)=27.613 E(BOND)=1601.748 E(ANGL)=1273.281 | | E(DIHE)=2293.554 E(IMPR)=225.790 E(VDW )=791.033 E(ELEC)=-17754.815 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=46.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6935.329 E(kin)=4572.254 temperature=325.740 | | Etotal =-11507.583 grad(E)=27.680 E(BOND)=1591.787 E(ANGL)=1282.820 | | E(DIHE)=2288.311 E(IMPR)=235.360 E(VDW )=735.144 E(ELEC)=-17693.345 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=44.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.791 E(kin)=26.881 temperature=1.915 | | Etotal =36.079 grad(E)=0.170 E(BOND)=25.269 E(ANGL)=15.559 | | E(DIHE)=7.584 E(IMPR)=12.484 E(VDW )=27.026 E(ELEC)=40.574 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6774.860 E(kin)=4587.425 temperature=326.821 | | Etotal =-11362.284 grad(E)=27.913 E(BOND)=1605.899 E(ANGL)=1294.570 | | E(DIHE)=2288.600 E(IMPR)=248.878 E(VDW )=687.810 E(ELEC)=-17540.865 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=43.645 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.732 E(kin)=35.793 temperature=2.550 | | Etotal =166.847 grad(E)=0.338 E(BOND)=31.492 E(ANGL)=26.011 | | E(DIHE)=7.440 E(IMPR)=18.569 E(VDW )=48.437 E(ELEC)=148.868 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6989.834 E(kin)=4526.499 temperature=322.480 | | Etotal =-11516.333 grad(E)=27.876 E(BOND)=1616.251 E(ANGL)=1293.708 | | E(DIHE)=2282.061 E(IMPR)=248.264 E(VDW )=767.982 E(ELEC)=-17769.914 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=31.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6959.109 E(kin)=4566.093 temperature=325.301 | | Etotal =-11525.202 grad(E)=27.678 E(BOND)=1589.794 E(ANGL)=1274.316 | | E(DIHE)=2289.407 E(IMPR)=241.101 E(VDW )=759.226 E(ELEC)=-17731.000 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=39.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.334 E(kin)=28.720 temperature=2.046 | | Etotal =38.407 grad(E)=0.184 E(BOND)=28.093 E(ANGL)=14.799 | | E(DIHE)=6.707 E(IMPR)=9.781 E(VDW )=19.763 E(ELEC)=27.406 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6820.922 E(kin)=4582.092 temperature=326.441 | | Etotal =-11403.014 grad(E)=27.854 E(BOND)=1601.873 E(ANGL)=1289.506 | | E(DIHE)=2288.802 E(IMPR)=246.934 E(VDW )=705.664 E(ELEC)=-17588.399 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=42.716 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.484 E(kin)=35.389 temperature=2.521 | | Etotal =161.938 grad(E)=0.323 E(BOND)=31.460 E(ANGL)=25.280 | | E(DIHE)=7.272 E(IMPR)=17.143 E(VDW )=53.043 E(ELEC)=153.582 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=6.909 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.02296 -0.00784 -0.00213 ang. mom. [amu A/ps] :-234501.59828 28491.30315-102797.24122 kin. ener. [Kcal/mol] : 0.16687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-7163.978 E(kin)=4240.546 temperature=302.108 | | Etotal =-11404.524 grad(E)=27.943 E(BOND)=1590.677 E(ANGL)=1333.924 | | E(DIHE)=2282.061 E(IMPR)=345.432 E(VDW )=767.982 E(ELEC)=-17769.914 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=31.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7608.887 E(kin)=4241.092 temperature=302.147 | | Etotal =-11849.979 grad(E)=27.158 E(BOND)=1527.923 E(ANGL)=1257.112 | | E(DIHE)=2287.789 E(IMPR)=239.867 E(VDW )=871.288 E(ELEC)=-18084.266 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=41.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7447.632 E(kin)=4265.359 temperature=303.876 | | Etotal =-11712.990 grad(E)=27.256 E(BOND)=1536.043 E(ANGL)=1269.532 | | E(DIHE)=2291.464 E(IMPR)=258.652 E(VDW )=780.213 E(ELEC)=-17897.299 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=37.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.760 E(kin)=37.568 temperature=2.676 | | Etotal =123.087 grad(E)=0.271 E(BOND)=30.069 E(ANGL)=22.184 | | E(DIHE)=5.765 E(IMPR)=21.810 E(VDW )=44.022 E(ELEC)=108.867 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=6.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7753.419 E(kin)=4271.471 temperature=304.311 | | Etotal =-12024.889 grad(E)=26.501 E(BOND)=1486.513 E(ANGL)=1194.568 | | E(DIHE)=2271.905 E(IMPR)=223.314 E(VDW )=708.663 E(ELEC)=-17966.032 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=48.424 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7694.245 E(kin)=4229.313 temperature=301.308 | | Etotal =-11923.559 grad(E)=26.856 E(BOND)=1517.385 E(ANGL)=1220.115 | | E(DIHE)=2283.736 E(IMPR)=244.770 E(VDW )=823.304 E(ELEC)=-18066.384 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=44.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.948 E(kin)=28.294 temperature=2.016 | | Etotal =42.541 grad(E)=0.170 E(BOND)=22.986 E(ANGL)=24.709 | | E(DIHE)=10.322 E(IMPR)=10.945 E(VDW )=44.952 E(ELEC)=33.515 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7570.939 E(kin)=4247.336 temperature=302.592 | | Etotal =-11818.275 grad(E)=27.056 E(BOND)=1526.714 E(ANGL)=1244.824 | | E(DIHE)=2287.600 E(IMPR)=251.711 E(VDW )=801.758 E(ELEC)=-17981.841 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=40.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.488 E(kin)=37.826 temperature=2.695 | | Etotal =139.874 grad(E)=0.302 E(BOND)=28.342 E(ANGL)=34.086 | | E(DIHE)=9.210 E(IMPR)=18.599 E(VDW )=49.432 E(ELEC)=116.769 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=6.442 | | 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 588105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7756.978 E(kin)=4164.906 temperature=296.719 | | Etotal =-11921.885 grad(E)=26.927 E(BOND)=1538.739 E(ANGL)=1224.066 | | E(DIHE)=2288.052 E(IMPR)=230.218 E(VDW )=708.672 E(ELEC)=-17963.662 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=44.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7760.646 E(kin)=4209.163 temperature=299.872 | | Etotal =-11969.809 grad(E)=26.746 E(BOND)=1504.042 E(ANGL)=1228.416 | | E(DIHE)=2273.603 E(IMPR)=230.443 E(VDW )=727.449 E(ELEC)=-17985.392 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=43.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.328 E(kin)=26.435 temperature=1.883 | | Etotal =27.343 grad(E)=0.201 E(BOND)=28.013 E(ANGL)=16.982 | | E(DIHE)=7.746 E(IMPR)=7.315 E(VDW )=45.461 E(ELEC)=61.261 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=5.961 | | 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)=-7634.174 E(kin)=4234.612 temperature=301.685 | | Etotal =-11868.786 grad(E)=26.953 E(BOND)=1519.157 E(ANGL)=1239.354 | | E(DIHE)=2282.934 E(IMPR)=244.622 E(VDW )=776.989 E(ELEC)=-17983.025 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=41.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.131 E(kin)=38.866 temperature=2.769 | | Etotal =135.629 grad(E)=0.309 E(BOND)=30.188 E(ANGL)=30.505 | | E(DIHE)=10.958 E(IMPR)=18.680 E(VDW )=59.540 E(ELEC)=101.705 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=6.408 | | 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 589627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7828.293 E(kin)=4220.543 temperature=300.683 | | Etotal =-12048.836 grad(E)=26.739 E(BOND)=1498.553 E(ANGL)=1171.092 | | E(DIHE)=2295.036 E(IMPR)=223.088 E(VDW )=740.855 E(ELEC)=-18033.282 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=49.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7753.202 E(kin)=4221.155 temperature=300.727 | | Etotal =-11974.358 grad(E)=26.745 E(BOND)=1507.709 E(ANGL)=1211.856 | | E(DIHE)=2284.710 E(IMPR)=237.376 E(VDW )=740.325 E(ELEC)=-18010.179 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=46.287 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.298 E(kin)=30.908 temperature=2.202 | | Etotal =49.654 grad(E)=0.197 E(BOND)=23.037 E(ANGL)=22.727 | | E(DIHE)=4.493 E(IMPR)=5.871 E(VDW )=35.317 E(ELEC)=70.519 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=2.970 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7663.931 E(kin)=4231.248 temperature=301.446 | | Etotal =-11895.179 grad(E)=26.901 E(BOND)=1516.295 E(ANGL)=1232.480 | | E(DIHE)=2283.378 E(IMPR)=242.811 E(VDW )=767.823 E(ELEC)=-17989.813 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=42.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.771 E(kin)=37.493 temperature=2.671 | | Etotal =128.462 grad(E)=0.299 E(BOND)=28.996 E(ANGL)=31.126 | | E(DIHE)=9.783 E(IMPR)=16.739 E(VDW )=56.768 E(ELEC)=95.600 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.01469 -0.01235 0.03938 ang. mom. [amu A/ps] : 21491.03333 279029.20545-246374.69566 kin. ener. [Kcal/mol] : 0.54008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-8147.439 E(kin)=3821.758 temperature=272.272 | | Etotal =-11969.197 grad(E)=26.853 E(BOND)=1473.326 E(ANGL)=1206.291 | | E(DIHE)=2295.036 E(IMPR)=292.755 E(VDW )=740.855 E(ELEC)=-18033.282 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=49.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8464.604 E(kin)=3843.559 temperature=273.826 | | Etotal =-12308.163 grad(E)=26.345 E(BOND)=1474.031 E(ANGL)=1148.019 | | E(DIHE)=2292.038 E(IMPR)=236.812 E(VDW )=785.778 E(ELEC)=-18290.668 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=37.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8317.382 E(kin)=3899.506 temperature=277.811 | | Etotal =-12216.888 grad(E)=26.242 E(BOND)=1450.482 E(ANGL)=1168.526 | | E(DIHE)=2293.505 E(IMPR)=238.218 E(VDW )=711.222 E(ELEC)=-18128.745 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=42.419 | | 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)=100.354 E(kin)=27.315 temperature=1.946 | | Etotal =96.347 grad(E)=0.240 E(BOND)=31.254 E(ANGL)=21.537 | | E(DIHE)=6.929 E(IMPR)=11.587 E(VDW )=36.127 E(ELEC)=86.605 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=3.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8572.774 E(kin)=3877.356 temperature=276.233 | | Etotal =-12450.130 grad(E)=25.804 E(BOND)=1438.607 E(ANGL)=1134.270 | | E(DIHE)=2287.254 E(IMPR)=237.844 E(VDW )=797.674 E(ELEC)=-18401.717 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=47.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8558.713 E(kin)=3873.556 temperature=275.963 | | Etotal =-12432.269 grad(E)=25.838 E(BOND)=1425.776 E(ANGL)=1136.277 | | E(DIHE)=2280.459 E(IMPR)=222.505 E(VDW )=825.380 E(ELEC)=-18373.999 | | E(HARM)=0.000 E(CDIH)=7.603 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 50 steps ----------------------- | E(kin)+E(total)=33.301 E(kin)=31.770 temperature=2.263 | | Etotal =29.500 grad(E)=0.192 E(BOND)=27.351 E(ANGL)=18.796 | | E(DIHE)=5.804 E(IMPR)=9.426 E(VDW )=15.224 E(ELEC)=23.760 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8438.048 E(kin)=3886.531 temperature=276.887 | | Etotal =-12324.579 grad(E)=26.040 E(BOND)=1438.129 E(ANGL)=1152.402 | | E(DIHE)=2286.982 E(IMPR)=230.362 E(VDW )=768.301 E(ELEC)=-18251.372 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=43.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.951 E(kin)=32.343 temperature=2.304 | | Etotal =129.127 grad(E)=0.297 E(BOND)=31.860 E(ANGL)=25.857 | | E(DIHE)=9.132 E(IMPR)=13.164 E(VDW )=63.455 E(ELEC)=138.094 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=3.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8615.005 E(kin)=3839.427 temperature=273.531 | | Etotal =-12454.432 grad(E)=25.682 E(BOND)=1441.122 E(ANGL)=1120.489 | | E(DIHE)=2294.393 E(IMPR)=225.496 E(VDW )=884.260 E(ELEC)=-18465.659 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=37.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8612.729 E(kin)=3864.314 temperature=275.304 | | Etotal =-12477.043 grad(E)=25.721 E(BOND)=1417.998 E(ANGL)=1129.354 | | E(DIHE)=2288.347 E(IMPR)=217.103 E(VDW )=802.926 E(ELEC)=-18385.880 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=43.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.228 E(kin)=25.588 temperature=1.823 | | Etotal =22.610 grad(E)=0.184 E(BOND)=23.679 E(ANGL)=15.617 | | E(DIHE)=3.369 E(IMPR)=9.900 E(VDW )=25.592 E(ELEC)=37.094 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8496.275 E(kin)=3879.125 temperature=276.359 | | Etotal =-12375.400 grad(E)=25.934 E(BOND)=1431.419 E(ANGL)=1144.719 | | E(DIHE)=2287.437 E(IMPR)=225.942 E(VDW )=779.843 E(ELEC)=-18296.208 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=43.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.324 E(kin)=32.021 temperature=2.281 | | Etotal =128.265 grad(E)=0.304 E(BOND)=30.881 E(ANGL)=25.398 | | E(DIHE)=7.733 E(IMPR)=13.684 E(VDW )=56.295 E(ELEC)=131.120 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=5.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8689.496 E(kin)=3893.299 temperature=277.369 | | Etotal =-12582.796 grad(E)=25.687 E(BOND)=1432.431 E(ANGL)=1112.127 | | E(DIHE)=2296.082 E(IMPR)=208.324 E(VDW )=846.676 E(ELEC)=-18518.099 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=29.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8637.044 E(kin)=3871.245 temperature=275.798 | | Etotal =-12508.289 grad(E)=25.689 E(BOND)=1422.838 E(ANGL)=1136.964 | | E(DIHE)=2295.132 E(IMPR)=221.323 E(VDW )=912.752 E(ELEC)=-18542.372 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=34.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.151 E(kin)=24.145 temperature=1.720 | | Etotal =39.529 grad(E)=0.192 E(BOND)=25.370 E(ANGL)=21.434 | | E(DIHE)=6.740 E(IMPR)=8.915 E(VDW )=33.505 E(ELEC)=38.776 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=4.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8531.467 E(kin)=3877.155 temperature=276.219 | | Etotal =-12408.622 grad(E)=25.872 E(BOND)=1429.274 E(ANGL)=1142.780 | | E(DIHE)=2289.361 E(IMPR)=224.787 E(VDW )=813.070 E(ELEC)=-18357.749 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=41.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.125 E(kin)=30.436 temperature=2.168 | | Etotal =126.652 grad(E)=0.300 E(BOND)=29.832 E(ANGL)=24.696 | | E(DIHE)=8.204 E(IMPR)=12.818 E(VDW )=77.264 E(ELEC)=156.946 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=6.110 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.05235 0.01441 -0.00684 ang. mom. [amu A/ps] : -16066.62865 -23102.31181 -49297.66120 kin. ener. [Kcal/mol] : 0.84256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-8964.687 E(kin)=3534.531 temperature=251.810 | | Etotal =-12499.218 grad(E)=25.949 E(BOND)=1411.429 E(ANGL)=1148.430 | | E(DIHE)=2296.082 E(IMPR)=276.601 E(VDW )=846.676 E(ELEC)=-18518.099 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=29.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9320.205 E(kin)=3531.249 temperature=251.576 | | Etotal =-12851.455 grad(E)=25.029 E(BOND)=1393.347 E(ANGL)=1074.313 | | E(DIHE)=2284.959 E(IMPR)=215.267 E(VDW )=907.191 E(ELEC)=-18770.709 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=40.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9182.186 E(kin)=3552.833 temperature=253.113 | | Etotal =-12735.019 grad(E)=25.222 E(BOND)=1379.817 E(ANGL)=1071.851 | | E(DIHE)=2290.523 E(IMPR)=225.701 E(VDW )=869.632 E(ELEC)=-18622.636 | | E(HARM)=0.000 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=42.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.774 E(kin)=32.251 temperature=2.298 | | Etotal =101.206 grad(E)=0.338 E(BOND)=26.444 E(ANGL)=24.600 | | E(DIHE)=4.950 E(IMPR)=9.953 E(VDW )=33.854 E(ELEC)=90.685 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=3.680 | | 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 598657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9455.483 E(kin)=3538.325 temperature=252.080 | | Etotal =-12993.809 grad(E)=24.705 E(BOND)=1380.355 E(ANGL)=1038.487 | | E(DIHE)=2283.689 E(IMPR)=203.349 E(VDW )=939.790 E(ELEC)=-18894.654 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=45.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9382.381 E(kin)=3525.721 temperature=251.182 | | Etotal =-12908.102 grad(E)=24.857 E(BOND)=1361.726 E(ANGL)=1052.773 | | E(DIHE)=2284.434 E(IMPR)=206.274 E(VDW )=926.446 E(ELEC)=-18792.551 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=44.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.828 E(kin)=20.236 temperature=1.442 | | Etotal =44.065 grad(E)=0.207 E(BOND)=22.236 E(ANGL)=19.034 | | E(DIHE)=7.032 E(IMPR)=7.811 E(VDW )=30.542 E(ELEC)=52.873 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=3.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9282.284 E(kin)=3539.277 temperature=252.148 | | Etotal =-12821.561 grad(E)=25.039 E(BOND)=1370.772 E(ANGL)=1062.312 | | E(DIHE)=2287.478 E(IMPR)=215.987 E(VDW )=898.039 E(ELEC)=-18707.593 | | E(HARM)=0.000 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=43.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.326 E(kin)=30.143 temperature=2.147 | | Etotal =116.540 grad(E)=0.335 E(BOND)=26.051 E(ANGL)=23.973 | | E(DIHE)=6.800 E(IMPR)=13.206 E(VDW )=42.970 E(ELEC)=112.816 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=3.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9515.392 E(kin)=3533.272 temperature=251.720 | | Etotal =-13048.664 grad(E)=24.703 E(BOND)=1359.451 E(ANGL)=1054.161 | | E(DIHE)=2286.439 E(IMPR)=204.340 E(VDW )=904.455 E(ELEC)=-18905.291 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=38.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9483.234 E(kin)=3516.379 temperature=250.516 | | Etotal =-12999.613 grad(E)=24.681 E(BOND)=1351.261 E(ANGL)=1045.456 | | E(DIHE)=2285.426 E(IMPR)=206.542 E(VDW )=908.138 E(ELEC)=-18846.662 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=42.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.468 E(kin)=16.143 temperature=1.150 | | Etotal =22.310 grad(E)=0.073 E(BOND)=26.906 E(ANGL)=17.669 | | E(DIHE)=4.402 E(IMPR)=4.637 E(VDW )=31.787 E(ELEC)=47.734 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=4.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9349.267 E(kin)=3531.644 temperature=251.604 | | Etotal =-12880.911 grad(E)=24.920 E(BOND)=1364.268 E(ANGL)=1056.693 | | E(DIHE)=2286.794 E(IMPR)=212.839 E(VDW )=901.405 E(ELEC)=-18753.950 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=42.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.679 E(kin)=28.445 temperature=2.026 | | Etotal =127.536 grad(E)=0.324 E(BOND)=27.899 E(ANGL)=23.459 | | E(DIHE)=6.182 E(IMPR)=11.969 E(VDW )=39.880 E(ELEC)=116.371 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9578.906 E(kin)=3538.775 temperature=252.112 | | Etotal =-13117.681 grad(E)=24.405 E(BOND)=1353.141 E(ANGL)=1013.904 | | E(DIHE)=2292.470 E(IMPR)=215.036 E(VDW )=1049.435 E(ELEC)=-19095.390 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=48.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9502.825 E(kin)=3516.971 temperature=250.559 | | Etotal =-13019.796 grad(E)=24.639 E(BOND)=1352.184 E(ANGL)=1048.237 | | E(DIHE)=2283.253 E(IMPR)=206.605 E(VDW )=969.121 E(ELEC)=-18930.626 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=44.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.266 E(kin)=31.084 temperature=2.215 | | Etotal =52.278 grad(E)=0.140 E(BOND)=28.879 E(ANGL)=21.326 | | E(DIHE)=7.164 E(IMPR)=10.136 E(VDW )=41.231 E(ELEC)=90.447 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9387.657 E(kin)=3527.976 temperature=251.343 | | Etotal =-12915.633 grad(E)=24.850 E(BOND)=1361.247 E(ANGL)=1054.579 | | E(DIHE)=2285.909 E(IMPR)=211.281 E(VDW )=918.334 E(ELEC)=-18798.119 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=43.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.422 E(kin)=29.812 temperature=2.124 | | Etotal =128.448 grad(E)=0.314 E(BOND)=28.630 E(ANGL)=23.235 | | E(DIHE)=6.622 E(IMPR)=11.849 E(VDW )=49.775 E(ELEC)=134.367 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=4.641 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.03128 0.02526 0.00399 ang. mom. [amu A/ps] : 43681.44150 -32950.96273 120330.67862 kin. ener. [Kcal/mol] : 0.45930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-9914.329 E(kin)=3124.523 temperature=222.600 | | Etotal =-13038.853 grad(E)=24.795 E(BOND)=1333.331 E(ANGL)=1047.508 | | E(DIHE)=2292.470 E(IMPR)=280.071 E(VDW )=1049.435 E(ELEC)=-19095.390 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=48.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10149.022 E(kin)=3198.288 temperature=227.855 | | Etotal =-13347.310 grad(E)=23.668 E(BOND)=1288.388 E(ANGL)=1002.106 | | E(DIHE)=2279.094 E(IMPR)=195.102 E(VDW )=887.646 E(ELEC)=-19048.395 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=41.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10051.752 E(kin)=3187.928 temperature=227.117 | | Etotal =-13239.680 grad(E)=24.071 E(BOND)=1320.372 E(ANGL)=1001.381 | | E(DIHE)=2290.236 E(IMPR)=206.951 E(VDW )=958.887 E(ELEC)=-19068.132 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=41.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.548 E(kin)=25.479 temperature=1.815 | | Etotal =71.885 grad(E)=0.246 E(BOND)=24.498 E(ANGL)=21.259 | | E(DIHE)=5.092 E(IMPR)=13.518 E(VDW )=58.119 E(ELEC)=31.117 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10304.290 E(kin)=3137.644 temperature=223.534 | | Etotal =-13441.934 grad(E)=23.613 E(BOND)=1319.778 E(ANGL)=969.353 | | E(DIHE)=2279.819 E(IMPR)=208.091 E(VDW )=1058.063 E(ELEC)=-19325.637 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=39.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10224.416 E(kin)=3175.874 temperature=226.258 | | Etotal =-13400.289 grad(E)=23.725 E(BOND)=1304.210 E(ANGL)=971.211 | | E(DIHE)=2278.305 E(IMPR)=192.289 E(VDW )=959.648 E(ELEC)=-19156.068 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=44.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.005 E(kin)=23.889 temperature=1.702 | | Etotal =56.288 grad(E)=0.157 E(BOND)=19.091 E(ANGL)=20.357 | | E(DIHE)=4.832 E(IMPR)=6.008 E(VDW )=42.846 E(ELEC)=80.949 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10138.084 E(kin)=3181.901 temperature=226.687 | | Etotal =-13319.985 grad(E)=23.898 E(BOND)=1312.291 E(ANGL)=986.296 | | E(DIHE)=2284.270 E(IMPR)=199.620 E(VDW )=959.267 E(ELEC)=-19112.100 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=42.631 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.329 E(kin)=25.422 temperature=1.811 | | Etotal =103.038 grad(E)=0.270 E(BOND)=23.401 E(ANGL)=25.705 | | E(DIHE)=7.760 E(IMPR)=12.773 E(VDW )=51.059 E(ELEC)=75.456 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=4.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10340.281 E(kin)=3174.222 temperature=226.140 | | Etotal =-13514.503 grad(E)=23.654 E(BOND)=1321.147 E(ANGL)=943.859 | | E(DIHE)=2280.098 E(IMPR)=196.733 E(VDW )=1061.047 E(ELEC)=-19371.373 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=45.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10339.884 E(kin)=3163.831 temperature=225.400 | | Etotal =-13503.715 grad(E)=23.514 E(BOND)=1297.735 E(ANGL)=952.414 | | E(DIHE)=2278.275 E(IMPR)=188.974 E(VDW )=1076.545 E(ELEC)=-19353.479 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=46.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.054 E(kin)=20.789 temperature=1.481 | | Etotal =21.006 grad(E)=0.137 E(BOND)=19.316 E(ANGL)=12.873 | | E(DIHE)=3.199 E(IMPR)=7.891 E(VDW )=9.669 E(ELEC)=21.648 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10205.350 E(kin)=3175.878 temperature=226.258 | | Etotal =-13381.228 grad(E)=23.770 E(BOND)=1307.439 E(ANGL)=975.002 | | E(DIHE)=2282.272 E(IMPR)=196.071 E(VDW )=998.360 E(ELEC)=-19192.560 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=44.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.269 E(kin)=25.445 temperature=1.813 | | Etotal =121.353 grad(E)=0.296 E(BOND)=23.163 E(ANGL)=27.401 | | E(DIHE)=7.180 E(IMPR)=12.438 E(VDW )=69.467 E(ELEC)=129.998 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10376.814 E(kin)=3161.967 temperature=225.267 | | Etotal =-13538.781 grad(E)=23.517 E(BOND)=1302.855 E(ANGL)=954.289 | | E(DIHE)=2283.738 E(IMPR)=207.631 E(VDW )=1084.730 E(ELEC)=-19425.485 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=41.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10371.534 E(kin)=3162.704 temperature=225.320 | | Etotal =-13534.238 grad(E)=23.438 E(BOND)=1295.977 E(ANGL)=947.859 | | E(DIHE)=2286.176 E(IMPR)=193.406 E(VDW )=1069.922 E(ELEC)=-19378.617 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=40.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.940 E(kin)=21.918 temperature=1.561 | | Etotal =19.889 grad(E)=0.190 E(BOND)=17.809 E(ANGL)=17.409 | | E(DIHE)=5.056 E(IMPR)=7.500 E(VDW )=11.735 E(ELEC)=24.000 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10246.896 E(kin)=3172.584 temperature=226.024 | | Etotal =-13419.481 grad(E)=23.687 E(BOND)=1304.573 E(ANGL)=968.216 | | E(DIHE)=2283.248 E(IMPR)=195.405 E(VDW )=1016.250 E(ELEC)=-19239.074 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=43.088 | | 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)=133.857 E(kin)=25.263 temperature=1.800 | | Etotal =124.633 grad(E)=0.309 E(BOND)=22.502 E(ANGL)=27.875 | | E(DIHE)=6.922 E(IMPR)=11.464 E(VDW )=67.925 E(ELEC)=138.959 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=5.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.00867 -0.02099 0.01549 ang. mom. [amu A/ps] : 73466.96657 111300.05177-114075.44177 kin. ener. [Kcal/mol] : 0.21259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-10706.956 E(kin)=2802.877 temperature=199.685 | | Etotal =-13509.833 grad(E)=23.599 E(BOND)=1283.291 E(ANGL)=987.144 | | E(DIHE)=2283.738 E(IMPR)=223.288 E(VDW )=1084.730 E(ELEC)=-19425.485 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=41.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11097.308 E(kin)=2811.530 temperature=200.301 | | Etotal =-13908.838 grad(E)=22.265 E(BOND)=1242.135 E(ANGL)=851.358 | | E(DIHE)=2278.120 E(IMPR)=179.785 E(VDW )=1143.753 E(ELEC)=-19660.964 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=47.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10947.127 E(kin)=2854.645 temperature=203.373 | | Etotal =-13801.772 grad(E)=22.533 E(BOND)=1236.261 E(ANGL)=885.966 | | E(DIHE)=2281.994 E(IMPR)=191.939 E(VDW )=1073.618 E(ELEC)=-19521.769 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=40.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.486 E(kin)=29.541 temperature=2.105 | | Etotal =104.323 grad(E)=0.314 E(BOND)=21.641 E(ANGL)=37.511 | | E(DIHE)=5.909 E(IMPR)=7.922 E(VDW )=36.443 E(ELEC)=76.615 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=4.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11204.622 E(kin)=2835.674 temperature=202.021 | | Etotal =-14040.296 grad(E)=21.853 E(BOND)=1243.903 E(ANGL)=843.242 | | E(DIHE)=2272.168 E(IMPR)=181.953 E(VDW )=1126.365 E(ELEC)=-19754.330 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=40.285 | | 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)=-11151.014 E(kin)=2820.675 temperature=200.953 | | Etotal =-13971.689 grad(E)=22.172 E(BOND)=1222.607 E(ANGL)=859.439 | | E(DIHE)=2278.161 E(IMPR)=177.427 E(VDW )=1160.859 E(ELEC)=-19720.044 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=42.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.982 E(kin)=20.566 temperature=1.465 | | Etotal =41.049 grad(E)=0.224 E(BOND)=18.510 E(ANGL)=18.552 | | E(DIHE)=7.553 E(IMPR)=8.891 E(VDW )=17.047 E(ELEC)=29.110 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=4.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11049.070 E(kin)=2837.660 temperature=202.163 | | Etotal =-13886.730 grad(E)=22.352 E(BOND)=1229.434 E(ANGL)=872.703 | | E(DIHE)=2280.078 E(IMPR)=184.683 E(VDW )=1117.239 E(ELEC)=-19620.907 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=41.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.718 E(kin)=30.599 temperature=2.180 | | Etotal =116.199 grad(E)=0.327 E(BOND)=21.263 E(ANGL)=32.428 | | E(DIHE)=7.047 E(IMPR)=11.115 E(VDW )=52.077 E(ELEC)=114.834 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=4.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11207.555 E(kin)=2842.113 temperature=202.480 | | Etotal =-14049.668 grad(E)=22.018 E(BOND)=1201.044 E(ANGL)=862.456 | | E(DIHE)=2287.495 E(IMPR)=166.920 E(VDW )=1177.405 E(ELEC)=-19788.553 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=35.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11213.725 E(kin)=2808.116 temperature=200.058 | | Etotal =-14021.841 grad(E)=22.055 E(BOND)=1217.381 E(ANGL)=855.430 | | E(DIHE)=2273.333 E(IMPR)=178.740 E(VDW )=1145.446 E(ELEC)=-19744.166 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=42.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.277 E(kin)=17.966 temperature=1.280 | | Etotal =17.242 grad(E)=0.132 E(BOND)=17.137 E(ANGL)=14.348 | | E(DIHE)=5.978 E(IMPR)=4.603 E(VDW )=30.232 E(ELEC)=32.300 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=3.840 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11103.955 E(kin)=2827.812 temperature=201.461 | | Etotal =-13931.767 grad(E)=22.253 E(BOND)=1225.417 E(ANGL)=866.945 | | E(DIHE)=2277.829 E(IMPR)=182.702 E(VDW )=1126.641 E(ELEC)=-19661.993 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=41.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.342 E(kin)=30.426 temperature=2.168 | | Etotal =114.705 grad(E)=0.311 E(BOND)=20.774 E(ANGL)=28.913 | | E(DIHE)=7.425 E(IMPR)=9.863 E(VDW )=47.849 E(ELEC)=111.871 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=4.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11237.057 E(kin)=2807.256 temperature=199.997 | | Etotal =-14044.313 grad(E)=22.141 E(BOND)=1192.533 E(ANGL)=852.536 | | E(DIHE)=2276.706 E(IMPR)=195.918 E(VDW )=1134.690 E(ELEC)=-19740.072 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=36.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11212.409 E(kin)=2810.640 temperature=200.238 | | Etotal =-14023.049 grad(E)=22.075 E(BOND)=1211.318 E(ANGL)=864.891 | | E(DIHE)=2288.789 E(IMPR)=179.355 E(VDW )=1175.415 E(ELEC)=-19790.696 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=40.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.199 E(kin)=20.587 temperature=1.467 | | Etotal =26.314 grad(E)=0.152 E(BOND)=16.199 E(ANGL)=9.969 | | E(DIHE)=6.266 E(IMPR)=6.808 E(VDW )=30.189 E(ELEC)=27.897 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=3.323 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11131.069 E(kin)=2823.519 temperature=201.155 | | Etotal =-13954.588 grad(E)=22.209 E(BOND)=1221.892 E(ANGL)=866.431 | | E(DIHE)=2280.569 E(IMPR)=181.865 E(VDW )=1138.835 E(ELEC)=-19694.169 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=41.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.527 E(kin)=29.250 temperature=2.084 | | Etotal =107.719 grad(E)=0.290 E(BOND)=20.653 E(ANGL)=25.546 | | E(DIHE)=8.584 E(IMPR)=9.308 E(VDW )=48.898 E(ELEC)=112.636 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=4.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.00260 0.01444 0.00524 ang. mom. [amu A/ps] : -39687.24827 117667.97079 87538.84789 kin. ener. [Kcal/mol] : 0.06834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-11597.743 E(kin)=2422.201 temperature=172.564 | | Etotal =-14019.944 grad(E)=22.220 E(BOND)=1175.945 E(ANGL)=885.192 | | E(DIHE)=2276.706 E(IMPR)=204.218 E(VDW )=1134.690 E(ELEC)=-19740.072 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=36.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11924.429 E(kin)=2518.968 temperature=179.458 | | Etotal =-14443.397 grad(E)=20.638 E(BOND)=1105.607 E(ANGL)=793.058 | | E(DIHE)=2277.346 E(IMPR)=153.104 E(VDW )=1117.469 E(ELEC)=-19936.922 | | E(HARM)=0.000 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=37.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11793.094 E(kin)=2497.648 temperature=177.939 | | Etotal =-14290.742 grad(E)=21.185 E(BOND)=1141.990 E(ANGL)=817.215 | | E(DIHE)=2282.895 E(IMPR)=172.506 E(VDW )=1112.670 E(ELEC)=-19864.984 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=39.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.261 E(kin)=24.665 temperature=1.757 | | Etotal =88.692 grad(E)=0.298 E(BOND)=19.310 E(ANGL)=17.727 | | E(DIHE)=6.500 E(IMPR)=9.059 E(VDW )=10.452 E(ELEC)=59.815 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12029.308 E(kin)=2464.464 temperature=175.575 | | Etotal =-14493.772 grad(E)=20.322 E(BOND)=1144.494 E(ANGL)=775.101 | | E(DIHE)=2258.923 E(IMPR)=168.856 E(VDW )=1260.061 E(ELEC)=-20156.883 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=48.961 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11992.498 E(kin)=2467.795 temperature=175.812 | | Etotal =-14460.293 grad(E)=20.782 E(BOND)=1132.897 E(ANGL)=783.065 | | E(DIHE)=2269.112 E(IMPR)=169.353 E(VDW )=1207.368 E(ELEC)=-20076.126 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=44.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.751 E(kin)=17.445 temperature=1.243 | | Etotal =30.576 grad(E)=0.245 E(BOND)=16.037 E(ANGL)=14.486 | | E(DIHE)=4.366 E(IMPR)=6.156 E(VDW )=42.591 E(ELEC)=66.355 | | E(HARM)=0.000 E(CDIH)=2.398 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11892.796 E(kin)=2482.722 temperature=176.876 | | Etotal =-14375.517 grad(E)=20.984 E(BOND)=1137.444 E(ANGL)=800.140 | | E(DIHE)=2276.003 E(IMPR)=170.930 E(VDW )=1160.019 E(ELEC)=-19970.555 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=42.318 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.256 E(kin)=26.060 temperature=1.857 | | Etotal =107.645 grad(E)=0.340 E(BOND)=18.322 E(ANGL)=23.529 | | E(DIHE)=8.840 E(IMPR)=7.903 E(VDW )=56.600 E(ELEC)=123.027 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=4.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12050.864 E(kin)=2454.519 temperature=174.867 | | Etotal =-14505.382 grad(E)=20.604 E(BOND)=1124.249 E(ANGL)=782.296 | | E(DIHE)=2288.595 E(IMPR)=169.648 E(VDW )=1204.929 E(ELEC)=-20121.681 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=39.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12034.774 E(kin)=2459.197 temperature=175.200 | | Etotal =-14493.971 grad(E)=20.675 E(BOND)=1119.862 E(ANGL)=778.347 | | E(DIHE)=2280.223 E(IMPR)=166.424 E(VDW )=1235.989 E(ELEC)=-20127.051 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=42.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.709 E(kin)=18.162 temperature=1.294 | | Etotal =24.916 grad(E)=0.180 E(BOND)=14.228 E(ANGL)=13.257 | | E(DIHE)=7.802 E(IMPR)=5.585 E(VDW )=29.138 E(ELEC)=13.366 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=2.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11940.122 E(kin)=2474.880 temperature=176.317 | | Etotal =-14415.002 grad(E)=20.881 E(BOND)=1131.583 E(ANGL)=792.876 | | E(DIHE)=2277.410 E(IMPR)=169.428 E(VDW )=1185.342 E(ELEC)=-20022.720 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=42.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.971 E(kin)=26.186 temperature=1.866 | | Etotal =105.119 grad(E)=0.330 E(BOND)=18.973 E(ANGL)=23.091 | | E(DIHE)=8.737 E(IMPR)=7.520 E(VDW )=60.838 E(ELEC)=124.870 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12044.911 E(kin)=2418.755 temperature=172.319 | | Etotal =-14463.667 grad(E)=20.979 E(BOND)=1121.621 E(ANGL)=811.408 | | E(DIHE)=2282.270 E(IMPR)=187.661 E(VDW )=1197.373 E(ELEC)=-20112.350 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=40.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12056.157 E(kin)=2455.355 temperature=174.926 | | Etotal =-14511.512 grad(E)=20.608 E(BOND)=1117.029 E(ANGL)=778.448 | | E(DIHE)=2288.811 E(IMPR)=169.362 E(VDW )=1206.214 E(ELEC)=-20118.346 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=38.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.925 E(kin)=19.367 temperature=1.380 | | Etotal =20.101 grad(E)=0.179 E(BOND)=11.460 E(ANGL)=15.413 | | E(DIHE)=4.855 E(IMPR)=8.565 E(VDW )=7.885 E(ELEC)=10.393 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11969.130 E(kin)=2469.999 temperature=175.969 | | Etotal =-14439.129 grad(E)=20.813 E(BOND)=1127.945 E(ANGL)=789.269 | | E(DIHE)=2280.260 E(IMPR)=169.411 E(VDW )=1190.560 E(ELEC)=-20046.627 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=41.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.038 E(kin)=26.068 temperature=1.857 | | Etotal =100.672 grad(E)=0.322 E(BOND)=18.507 E(ANGL)=22.323 | | E(DIHE)=9.355 E(IMPR)=7.795 E(VDW )=53.602 E(ELEC)=115.913 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.027 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.00489 0.01375 -0.00796 ang. mom. [amu A/ps] : -57280.62471 174320.93762 98515.20263 kin. ener. [Kcal/mol] : 0.07776 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-12337.914 E(kin)=2095.008 temperature=149.254 | | Etotal =-14432.922 grad(E)=21.146 E(BOND)=1113.096 E(ANGL)=841.569 | | E(DIHE)=2282.270 E(IMPR)=196.771 E(VDW )=1197.373 E(ELEC)=-20112.350 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=40.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12735.228 E(kin)=2143.352 temperature=152.698 | | Etotal =-14878.579 grad(E)=19.235 E(BOND)=1047.109 E(ANGL)=708.659 | | E(DIHE)=2290.826 E(IMPR)=153.539 E(VDW )=1204.415 E(ELEC)=-20335.768 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=43.289 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12592.454 E(kin)=2154.340 temperature=153.481 | | Etotal =-14746.794 grad(E)=19.844 E(BOND)=1069.779 E(ANGL)=730.494 | | E(DIHE)=2290.721 E(IMPR)=162.845 E(VDW )=1165.241 E(ELEC)=-20213.508 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=39.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.603 E(kin)=34.070 temperature=2.427 | | Etotal =97.949 grad(E)=0.387 E(BOND)=20.626 E(ANGL)=29.217 | | E(DIHE)=4.818 E(IMPR)=9.276 E(VDW )=24.788 E(ELEC)=71.377 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12810.151 E(kin)=2093.481 temperature=149.145 | | Etotal =-14903.631 grad(E)=19.298 E(BOND)=1066.823 E(ANGL)=717.900 | | E(DIHE)=2267.604 E(IMPR)=144.735 E(VDW )=1280.721 E(ELEC)=-20433.330 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=45.562 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12788.773 E(kin)=2113.490 temperature=150.571 | | Etotal =-14902.263 grad(E)=19.422 E(BOND)=1053.230 E(ANGL)=708.308 | | E(DIHE)=2280.729 E(IMPR)=151.421 E(VDW )=1253.622 E(ELEC)=-20402.364 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=43.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.535 E(kin)=18.721 temperature=1.334 | | Etotal =24.523 grad(E)=0.197 E(BOND)=17.400 E(ANGL)=14.715 | | E(DIHE)=5.850 E(IMPR)=6.543 E(VDW )=27.797 E(ELEC)=37.610 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12690.614 E(kin)=2133.915 temperature=152.026 | | Etotal =-14824.529 grad(E)=19.633 E(BOND)=1061.504 E(ANGL)=719.401 | | E(DIHE)=2285.725 E(IMPR)=157.133 E(VDW )=1209.432 E(ELEC)=-20307.936 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=41.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.632 E(kin)=34.246 temperature=2.440 | | Etotal =105.548 grad(E)=0.373 E(BOND)=20.798 E(ANGL)=25.654 | | E(DIHE)=7.327 E(IMPR)=9.851 E(VDW )=51.442 E(ELEC)=110.324 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12829.258 E(kin)=2121.397 temperature=151.134 | | Etotal =-14950.655 grad(E)=19.353 E(BOND)=1023.382 E(ANGL)=715.212 | | E(DIHE)=2283.200 E(IMPR)=156.081 E(VDW )=1244.758 E(ELEC)=-20426.762 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=41.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12815.277 E(kin)=2108.840 temperature=150.239 | | Etotal =-14924.117 grad(E)=19.382 E(BOND)=1052.599 E(ANGL)=706.476 | | E(DIHE)=2274.639 E(IMPR)=152.034 E(VDW )=1290.997 E(ELEC)=-20452.850 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=43.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.585 E(kin)=15.617 temperature=1.113 | | Etotal =18.812 grad(E)=0.152 E(BOND)=17.196 E(ANGL)=13.875 | | E(DIHE)=3.714 E(IMPR)=6.692 E(VDW )=18.757 E(ELEC)=21.960 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12732.168 E(kin)=2125.557 temperature=151.430 | | Etotal =-14857.725 grad(E)=19.550 E(BOND)=1058.536 E(ANGL)=715.093 | | E(DIHE)=2282.030 E(IMPR)=155.433 E(VDW )=1236.620 E(ELEC)=-20356.241 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=42.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.932 E(kin)=31.668 temperature=2.256 | | Etotal =98.736 grad(E)=0.338 E(BOND)=20.114 E(ANGL)=23.239 | | E(DIHE)=8.228 E(IMPR)=9.241 E(VDW )=57.965 E(ELEC)=113.761 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=4.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12841.137 E(kin)=2094.016 temperature=149.183 | | Etotal =-14935.153 grad(E)=19.467 E(BOND)=1052.251 E(ANGL)=733.166 | | E(DIHE)=2280.320 E(IMPR)=151.725 E(VDW )=1344.979 E(ELEC)=-20535.167 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=32.228 | | 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)=-12840.101 E(kin)=2106.363 temperature=150.063 | | Etotal =-14946.464 grad(E)=19.324 E(BOND)=1047.872 E(ANGL)=708.569 | | E(DIHE)=2282.988 E(IMPR)=152.946 E(VDW )=1307.657 E(ELEC)=-20492.047 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=38.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.476 E(kin)=14.693 temperature=1.047 | | Etotal =14.103 grad(E)=0.136 E(BOND)=16.353 E(ANGL)=10.865 | | E(DIHE)=3.180 E(IMPR)=4.973 E(VDW )=38.774 E(ELEC)=39.107 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=3.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12759.151 E(kin)=2120.758 temperature=151.089 | | Etotal =-14879.910 grad(E)=19.493 E(BOND)=1055.870 E(ANGL)=713.462 | | E(DIHE)=2282.269 E(IMPR)=154.811 E(VDW )=1254.379 E(ELEC)=-20390.192 | | E(HARM)=0.000 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=41.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.490 E(kin)=29.584 temperature=2.108 | | Etotal =94.010 grad(E)=0.316 E(BOND)=19.789 E(ANGL)=21.036 | | E(DIHE)=7.312 E(IMPR)=8.449 E(VDW )=61.984 E(ELEC)=116.390 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=4.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.01492 0.01937 -0.00157 ang. mom. [amu A/ps] :-170120.55726 28664.34087 -97150.57466 kin. ener. [Kcal/mol] : 0.16897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-13118.706 E(kin)=1782.220 temperature=126.970 | | Etotal =-14900.926 grad(E)=19.670 E(BOND)=1052.251 E(ANGL)=761.921 | | E(DIHE)=2280.320 E(IMPR)=157.196 E(VDW )=1344.979 E(ELEC)=-20535.167 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=32.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13543.740 E(kin)=1768.165 temperature=125.969 | | Etotal =-15311.905 grad(E)=17.894 E(BOND)=976.152 E(ANGL)=622.524 | | E(DIHE)=2299.174 E(IMPR)=148.580 E(VDW )=1315.337 E(ELEC)=-20722.895 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=40.709 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13394.922 E(kin)=1806.003 temperature=128.665 | | Etotal =-15200.925 grad(E)=18.226 E(BOND)=993.820 E(ANGL)=649.933 | | E(DIHE)=2291.965 E(IMPR)=145.765 E(VDW )=1326.343 E(ELEC)=-20653.900 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=37.853 | | 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)=135.439 E(kin)=34.506 temperature=2.458 | | Etotal =113.131 grad(E)=0.484 E(BOND)=19.117 E(ANGL)=28.139 | | E(DIHE)=4.315 E(IMPR)=5.072 E(VDW )=17.176 E(ELEC)=64.049 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13599.394 E(kin)=1774.222 temperature=126.400 | | Etotal =-15373.616 grad(E)=17.614 E(BOND)=980.789 E(ANGL)=612.930 | | E(DIHE)=2277.992 E(IMPR)=128.032 E(VDW )=1367.490 E(ELEC)=-20790.415 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=43.530 | | 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)=-13584.873 E(kin)=1761.159 temperature=125.470 | | Etotal =-15346.032 grad(E)=17.766 E(BOND)=976.670 E(ANGL)=625.948 | | E(DIHE)=2288.075 E(IMPR)=137.416 E(VDW )=1359.479 E(ELEC)=-20785.583 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=43.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.947 E(kin)=16.876 temperature=1.202 | | Etotal =22.862 grad(E)=0.312 E(BOND)=13.032 E(ANGL)=15.212 | | E(DIHE)=4.542 E(IMPR)=6.014 E(VDW )=19.844 E(ELEC)=34.829 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13489.897 E(kin)=1783.581 temperature=127.067 | | Etotal =-15273.478 grad(E)=17.996 E(BOND)=985.245 E(ANGL)=637.940 | | E(DIHE)=2290.020 E(IMPR)=141.591 E(VDW )=1342.911 E(ELEC)=-20719.742 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=40.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.542 E(kin)=35.220 temperature=2.509 | | Etotal =109.200 grad(E)=0.467 E(BOND)=18.471 E(ANGL)=25.601 | | E(DIHE)=4.838 E(IMPR)=6.955 E(VDW )=24.878 E(ELEC)=83.623 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=3.764 | | 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 622784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13605.786 E(kin)=1773.373 temperature=126.340 | | Etotal =-15379.159 grad(E)=17.539 E(BOND)=973.433 E(ANGL)=627.729 | | E(DIHE)=2277.106 E(IMPR)=128.557 E(VDW )=1349.913 E(ELEC)=-20780.720 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=38.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13599.757 E(kin)=1755.259 temperature=125.049 | | Etotal =-15355.016 grad(E)=17.743 E(BOND)=975.501 E(ANGL)=631.267 | | E(DIHE)=2280.868 E(IMPR)=135.956 E(VDW )=1365.010 E(ELEC)=-20789.037 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=37.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.346 E(kin)=14.535 temperature=1.035 | | Etotal =16.568 grad(E)=0.229 E(BOND)=12.986 E(ANGL)=13.016 | | E(DIHE)=3.283 E(IMPR)=4.409 E(VDW )=22.743 E(ELEC)=20.980 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=1.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13526.517 E(kin)=1774.140 temperature=126.395 | | Etotal =-15300.658 grad(E)=17.912 E(BOND)=981.997 E(ANGL)=635.716 | | E(DIHE)=2286.969 E(IMPR)=139.712 E(VDW )=1350.278 E(ELEC)=-20742.840 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=39.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.282 E(kin)=32.797 temperature=2.337 | | Etotal =97.564 grad(E)=0.421 E(BOND)=17.457 E(ANGL)=22.435 | | E(DIHE)=6.149 E(IMPR)=6.766 E(VDW )=26.336 E(ELEC)=76.653 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13625.158 E(kin)=1746.702 temperature=124.440 | | Etotal =-15371.860 grad(E)=17.621 E(BOND)=963.478 E(ANGL)=636.011 | | E(DIHE)=2281.820 E(IMPR)=143.191 E(VDW )=1392.744 E(ELEC)=-20835.853 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=39.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13627.016 E(kin)=1756.539 temperature=125.141 | | Etotal =-15383.555 grad(E)=17.687 E(BOND)=968.982 E(ANGL)=622.951 | | E(DIHE)=2281.863 E(IMPR)=138.761 E(VDW )=1337.249 E(ELEC)=-20778.835 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=38.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.697 E(kin)=11.888 temperature=0.847 | | Etotal =12.127 grad(E)=0.141 E(BOND)=12.998 E(ANGL)=10.905 | | E(DIHE)=3.698 E(IMPR)=4.222 E(VDW )=20.757 E(ELEC)=26.955 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=1.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13551.642 E(kin)=1769.740 temperature=126.081 | | Etotal =-15321.382 grad(E)=17.856 E(BOND)=978.743 E(ANGL)=632.525 | | E(DIHE)=2285.693 E(IMPR)=139.475 E(VDW )=1347.020 E(ELEC)=-20751.839 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=39.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.575 E(kin)=30.002 temperature=2.137 | | Etotal =92.002 grad(E)=0.384 E(BOND)=17.394 E(ANGL)=20.923 | | E(DIHE)=6.055 E(IMPR)=6.242 E(VDW )=25.685 E(ELEC)=69.508 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=3.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.01020 -0.00915 0.01137 ang. mom. [amu A/ps] : -12426.59958 -2281.37363 42885.57917 kin. ener. [Kcal/mol] : 0.08920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-13919.037 E(kin)=1429.751 temperature=101.859 | | Etotal =-15348.788 grad(E)=17.737 E(BOND)=963.478 E(ANGL)=659.083 | | E(DIHE)=2281.820 E(IMPR)=143.191 E(VDW )=1392.744 E(ELEC)=-20835.853 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=39.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14331.673 E(kin)=1418.195 temperature=101.036 | | Etotal =-15749.869 grad(E)=15.882 E(BOND)=897.840 E(ANGL)=546.684 | | E(DIHE)=2273.855 E(IMPR)=119.159 E(VDW )=1380.984 E(ELEC)=-21016.585 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=40.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14178.236 E(kin)=1453.480 temperature=103.550 | | Etotal =-15631.717 grad(E)=16.366 E(BOND)=902.937 E(ANGL)=566.939 | | E(DIHE)=2280.448 E(IMPR)=129.171 E(VDW )=1340.965 E(ELEC)=-20898.597 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=39.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.780 E(kin)=26.331 temperature=1.876 | | Etotal =108.199 grad(E)=0.394 E(BOND)=20.396 E(ANGL)=24.601 | | E(DIHE)=3.608 E(IMPR)=6.582 E(VDW )=31.083 E(ELEC)=67.159 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14407.603 E(kin)=1416.739 temperature=100.932 | | Etotal =-15824.342 grad(E)=15.587 E(BOND)=890.349 E(ANGL)=532.081 | | E(DIHE)=2270.005 E(IMPR)=107.639 E(VDW )=1439.839 E(ELEC)=-21112.387 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=41.453 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14378.801 E(kin)=1412.663 temperature=100.642 | | Etotal =-15791.464 grad(E)=15.825 E(BOND)=883.698 E(ANGL)=550.345 | | E(DIHE)=2275.744 E(IMPR)=121.403 E(VDW )=1428.598 E(ELEC)=-21099.289 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=39.719 | | 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)=20.678 E(kin)=9.567 temperature=0.682 | | Etotal =18.983 grad(E)=0.149 E(BOND)=14.998 E(ANGL)=10.324 | | E(DIHE)=2.431 E(IMPR)=6.149 E(VDW )=22.916 E(ELEC)=37.420 | | E(HARM)=0.000 E(CDIH)=1.096 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14278.519 E(kin)=1433.072 temperature=102.096 | | Etotal =-15711.590 grad(E)=16.095 E(BOND)=893.317 E(ANGL)=558.642 | | E(DIHE)=2278.096 E(IMPR)=125.287 E(VDW )=1384.781 E(ELEC)=-20998.943 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=39.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.244 E(kin)=28.442 temperature=2.026 | | Etotal =111.416 grad(E)=0.402 E(BOND)=20.322 E(ANGL)=20.609 | | E(DIHE)=3.872 E(IMPR)=7.460 E(VDW )=51.629 E(ELEC)=114.126 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=1.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14384.540 E(kin)=1414.546 temperature=100.776 | | Etotal =-15799.086 grad(E)=15.649 E(BOND)=881.739 E(ANGL)=523.850 | | E(DIHE)=2280.394 E(IMPR)=127.811 E(VDW )=1377.635 E(ELEC)=-21032.448 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=35.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14398.964 E(kin)=1400.845 temperature=99.800 | | Etotal =-15799.809 grad(E)=15.761 E(BOND)=879.843 E(ANGL)=538.975 | | E(DIHE)=2277.895 E(IMPR)=122.295 E(VDW )=1425.299 E(ELEC)=-21091.740 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=39.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.657 E(kin)=9.327 temperature=0.664 | | Etotal =12.153 grad(E)=0.158 E(BOND)=15.495 E(ANGL)=9.085 | | E(DIHE)=2.845 E(IMPR)=4.077 E(VDW )=30.112 E(ELEC)=40.343 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14318.667 E(kin)=1422.329 temperature=101.331 | | Etotal =-15740.996 grad(E)=15.984 E(BOND)=888.826 E(ANGL)=552.086 | | E(DIHE)=2278.029 E(IMPR)=124.290 E(VDW )=1398.287 E(ELEC)=-21029.875 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=39.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.973 E(kin)=28.268 temperature=2.014 | | Etotal =100.271 grad(E)=0.376 E(BOND)=19.892 E(ANGL)=19.915 | | E(DIHE)=3.564 E(IMPR)=6.681 E(VDW )=49.438 E(ELEC)=105.543 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14384.598 E(kin)=1412.028 temperature=100.597 | | Etotal =-15796.625 grad(E)=16.051 E(BOND)=893.683 E(ANGL)=583.956 | | E(DIHE)=2275.013 E(IMPR)=128.564 E(VDW )=1451.761 E(ELEC)=-21168.251 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=33.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14388.118 E(kin)=1404.093 temperature=100.031 | | Etotal =-15792.210 grad(E)=15.791 E(BOND)=882.283 E(ANGL)=547.809 | | E(DIHE)=2279.333 E(IMPR)=126.896 E(VDW )=1429.380 E(ELEC)=-21101.781 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=37.236 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.170 E(kin)=9.560 temperature=0.681 | | Etotal =10.810 grad(E)=0.137 E(BOND)=17.118 E(ANGL)=11.873 | | E(DIHE)=4.387 E(IMPR)=4.026 E(VDW )=23.208 E(ELEC)=33.944 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14336.030 E(kin)=1417.770 temperature=101.006 | | Etotal =-15753.800 grad(E)=15.936 E(BOND)=887.190 E(ANGL)=551.017 | | E(DIHE)=2278.355 E(IMPR)=124.941 E(VDW )=1406.060 E(ELEC)=-21047.852 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=39.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.373 E(kin)=26.163 temperature=1.864 | | Etotal =89.787 grad(E)=0.343 E(BOND)=19.444 E(ANGL)=18.334 | | E(DIHE)=3.829 E(IMPR)=6.229 E(VDW )=46.357 E(ELEC)=98.041 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=2.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.01454 -0.00144 -0.01464 ang. mom. [amu A/ps] : -8003.00445 -98017.61415 -35040.24211 kin. ener. [Kcal/mol] : 0.12037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-14765.679 E(kin)=1030.946 temperature=73.447 | | Etotal =-15796.625 grad(E)=16.051 E(BOND)=893.683 E(ANGL)=583.956 | | E(DIHE)=2275.013 E(IMPR)=128.564 E(VDW )=1451.761 E(ELEC)=-21168.251 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=33.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15134.386 E(kin)=1069.668 temperature=76.206 | | Etotal =-16204.054 grad(E)=13.806 E(BOND)=798.060 E(ANGL)=473.366 | | E(DIHE)=2275.683 E(IMPR)=105.486 E(VDW )=1456.916 E(ELEC)=-21357.471 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=37.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14987.752 E(kin)=1098.054 temperature=78.228 | | Etotal =-16085.805 grad(E)=14.330 E(BOND)=817.567 E(ANGL)=496.784 | | E(DIHE)=2273.497 E(IMPR)=116.636 E(VDW )=1438.682 E(ELEC)=-21272.651 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=38.217 | | 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)=115.231 E(kin)=23.730 temperature=1.691 | | Etotal =100.340 grad(E)=0.474 E(BOND)=19.614 E(ANGL)=23.798 | | E(DIHE)=3.000 E(IMPR)=3.330 E(VDW )=9.115 E(ELEC)=70.206 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=1.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15177.150 E(kin)=1052.424 temperature=74.978 | | Etotal =-16229.574 grad(E)=13.660 E(BOND)=805.362 E(ANGL)=468.928 | | E(DIHE)=2263.512 E(IMPR)=98.924 E(VDW )=1527.688 E(ELEC)=-21438.622 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=38.276 | | 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)=-15156.181 E(kin)=1057.307 temperature=75.325 | | Etotal =-16213.488 grad(E)=13.818 E(BOND)=806.639 E(ANGL)=469.541 | | E(DIHE)=2269.720 E(IMPR)=106.698 E(VDW )=1517.454 E(ELEC)=-21428.997 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=38.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.008 E(kin)=10.405 temperature=0.741 | | Etotal =15.109 grad(E)=0.205 E(BOND)=19.287 E(ANGL)=10.118 | | E(DIHE)=3.779 E(IMPR)=6.089 E(VDW )=28.980 E(ELEC)=39.428 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=1.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15071.966 E(kin)=1077.680 temperature=76.777 | | Etotal =-16149.647 grad(E)=14.074 E(BOND)=812.103 E(ANGL)=483.162 | | E(DIHE)=2271.609 E(IMPR)=111.667 E(VDW )=1478.068 E(ELEC)=-21350.824 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=38.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.438 E(kin)=27.400 temperature=1.952 | | Etotal =96.041 grad(E)=0.446 E(BOND)=20.204 E(ANGL)=22.801 | | E(DIHE)=3.899 E(IMPR)=6.984 E(VDW )=44.863 E(ELEC)=96.710 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=1.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15174.812 E(kin)=1066.955 temperature=76.013 | | Etotal =-16241.767 grad(E)=13.592 E(BOND)=788.500 E(ANGL)=467.901 | | E(DIHE)=2268.157 E(IMPR)=108.839 E(VDW )=1504.470 E(ELEC)=-21428.227 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=40.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15165.675 E(kin)=1052.890 temperature=75.011 | | Etotal =-16218.565 grad(E)=13.772 E(BOND)=804.925 E(ANGL)=471.472 | | E(DIHE)=2268.915 E(IMPR)=107.450 E(VDW )=1525.744 E(ELEC)=-21442.352 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=38.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.988 E(kin)=11.193 temperature=0.797 | | Etotal =12.917 grad(E)=0.201 E(BOND)=16.238 E(ANGL)=9.745 | | E(DIHE)=2.130 E(IMPR)=3.763 E(VDW )=20.089 E(ELEC)=20.563 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15103.203 E(kin)=1069.417 temperature=76.188 | | Etotal =-16172.619 grad(E)=13.973 E(BOND)=809.711 E(ANGL)=479.265 | | E(DIHE)=2270.711 E(IMPR)=110.261 E(VDW )=1493.960 E(ELEC)=-21381.333 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=38.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.651 E(kin)=26.055 temperature=1.856 | | Etotal =85.208 grad(E)=0.408 E(BOND)=19.274 E(ANGL)=20.214 | | E(DIHE)=3.642 E(IMPR)=6.418 E(VDW )=44.513 E(ELEC)=90.762 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15145.837 E(kin)=1040.042 temperature=74.095 | | Etotal =-16185.879 grad(E)=14.065 E(BOND)=804.319 E(ANGL)=500.058 | | E(DIHE)=2272.427 E(IMPR)=111.323 E(VDW )=1537.270 E(ELEC)=-21453.263 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=35.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15163.773 E(kin)=1048.854 temperature=74.723 | | Etotal =-16212.627 grad(E)=13.776 E(BOND)=807.261 E(ANGL)=477.798 | | E(DIHE)=2268.091 E(IMPR)=109.490 E(VDW )=1512.769 E(ELEC)=-21431.984 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=37.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.410 E(kin)=8.270 temperature=0.589 | | Etotal =13.136 grad(E)=0.156 E(BOND)=18.660 E(ANGL)=9.376 | | E(DIHE)=2.982 E(IMPR)=3.710 E(VDW )=11.510 E(ELEC)=23.035 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=2.170 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15118.345 E(kin)=1064.276 temperature=75.822 | | Etotal =-16182.621 grad(E)=13.924 E(BOND)=809.098 E(ANGL)=478.898 | | E(DIHE)=2270.056 E(IMPR)=110.068 E(VDW )=1498.662 E(ELEC)=-21393.996 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=38.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.298 E(kin)=24.607 temperature=1.753 | | Etotal =76.082 grad(E)=0.372 E(BOND)=19.152 E(ANGL)=18.134 | | E(DIHE)=3.668 E(IMPR)=5.869 E(VDW )=39.819 E(ELEC)=82.414 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.113 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : -0.00691 -0.00703 -0.00317 ang. mom. [amu A/ps] : -54725.34978 16043.37229 -50377.97544 kin. ener. [Kcal/mol] : 0.03016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-15498.275 E(kin)=687.604 temperature=48.987 | | Etotal =-16185.879 grad(E)=14.065 E(BOND)=804.319 E(ANGL)=500.058 | | E(DIHE)=2272.427 E(IMPR)=111.323 E(VDW )=1537.270 E(ELEC)=-21453.263 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=35.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15882.216 E(kin)=725.517 temperature=51.688 | | Etotal =-16607.733 grad(E)=11.246 E(BOND)=714.384 E(ANGL)=391.810 | | E(DIHE)=2265.297 E(IMPR)=94.398 E(VDW )=1502.867 E(ELEC)=-21623.207 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=38.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15736.456 E(kin)=749.117 temperature=53.369 | | Etotal =-16485.573 grad(E)=11.878 E(BOND)=739.131 E(ANGL)=415.754 | | E(DIHE)=2266.728 E(IMPR)=97.212 E(VDW )=1480.628 E(ELEC)=-21528.394 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=36.878 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.823 E(kin)=27.000 temperature=1.924 | | Etotal =98.833 grad(E)=0.637 E(BOND)=17.776 E(ANGL)=21.558 | | E(DIHE)=2.684 E(IMPR)=4.669 E(VDW )=20.526 E(ELEC)=56.158 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15936.755 E(kin)=706.505 temperature=50.333 | | Etotal =-16643.260 grad(E)=10.944 E(BOND)=722.223 E(ANGL)=385.007 | | E(DIHE)=2260.119 E(IMPR)=88.120 E(VDW )=1599.807 E(ELEC)=-21738.907 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=34.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15913.719 E(kin)=707.975 temperature=50.438 | | Etotal =-16621.694 grad(E)=11.221 E(BOND)=724.628 E(ANGL)=390.189 | | E(DIHE)=2262.596 E(IMPR)=94.260 E(VDW )=1560.975 E(ELEC)=-21697.329 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=36.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.456 E(kin)=12.803 temperature=0.912 | | Etotal =19.000 grad(E)=0.405 E(BOND)=9.526 E(ANGL)=12.007 | | E(DIHE)=2.207 E(IMPR)=2.450 E(VDW )=31.134 E(ELEC)=40.441 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15825.087 E(kin)=728.546 temperature=51.904 | | Etotal =-16553.633 grad(E)=11.549 E(BOND)=731.879 E(ANGL)=402.972 | | E(DIHE)=2264.662 E(IMPR)=95.736 E(VDW )=1520.801 E(ELEC)=-21612.861 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=36.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.589 E(kin)=29.490 temperature=2.101 | | Etotal =98.472 grad(E)=0.626 E(BOND)=15.998 E(ANGL)=21.630 | | E(DIHE)=3.210 E(IMPR)=4.010 E(VDW )=48.055 E(ELEC)=97.618 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15955.088 E(kin)=710.494 temperature=50.617 | | Etotal =-16665.581 grad(E)=10.811 E(BOND)=711.878 E(ANGL)=381.279 | | E(DIHE)=2267.539 E(IMPR)=96.599 E(VDW )=1596.875 E(ELEC)=-21758.984 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=33.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15947.562 E(kin)=704.149 temperature=50.165 | | Etotal =-16651.711 grad(E)=11.091 E(BOND)=722.452 E(ANGL)=390.501 | | E(DIHE)=2261.598 E(IMPR)=92.391 E(VDW )=1615.463 E(ELEC)=-21776.747 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=36.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.156 E(kin)=9.142 temperature=0.651 | | Etotal =12.567 grad(E)=0.247 E(BOND)=9.563 E(ANGL)=9.760 | | E(DIHE)=2.312 E(IMPR)=4.469 E(VDW )=15.714 E(ELEC)=17.460 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=1.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15865.912 E(kin)=720.414 temperature=51.324 | | Etotal =-16586.326 grad(E)=11.397 E(BOND)=728.737 E(ANGL)=398.815 | | E(DIHE)=2263.641 E(IMPR)=94.621 E(VDW )=1552.355 E(ELEC)=-21667.490 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=36.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.966 E(kin)=27.201 temperature=1.938 | | Etotal =93.031 grad(E)=0.573 E(BOND)=14.861 E(ANGL)=19.448 | | E(DIHE)=3.277 E(IMPR)=4.457 E(VDW )=60.109 E(ELEC)=111.459 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=1.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15922.219 E(kin)=688.499 temperature=49.051 | | Etotal =-16610.718 grad(E)=11.443 E(BOND)=729.722 E(ANGL)=414.927 | | E(DIHE)=2263.343 E(IMPR)=95.209 E(VDW )=1595.933 E(ELEC)=-21752.416 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=36.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15940.229 E(kin)=697.710 temperature=49.707 | | Etotal =-16637.939 grad(E)=11.126 E(BOND)=722.907 E(ANGL)=396.447 | | E(DIHE)=2266.374 E(IMPR)=94.547 E(VDW )=1573.654 E(ELEC)=-21733.908 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=36.651 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.331 E(kin)=6.727 temperature=0.479 | | Etotal =11.340 grad(E)=0.170 E(BOND)=8.932 E(ANGL)=9.837 | | E(DIHE)=1.558 E(IMPR)=2.379 E(VDW )=17.568 E(ELEC)=16.637 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=2.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15884.491 E(kin)=714.738 temperature=50.920 | | Etotal =-16599.229 grad(E)=11.329 E(BOND)=727.279 E(ANGL)=398.223 | | E(DIHE)=2264.324 E(IMPR)=94.602 E(VDW )=1557.680 E(ELEC)=-21684.094 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=36.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.718 E(kin)=25.747 temperature=1.834 | | Etotal =83.801 grad(E)=0.517 E(BOND)=13.855 E(ANGL)=17.576 | | E(DIHE)=3.172 E(IMPR)=4.039 E(VDW )=53.591 E(ELEC)=101.062 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=1.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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 4709 SELRPN: 779 atoms have been selected out of 4709 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 4709 SELRPN: 779 atoms have been selected out of 4709 SELRPN: 779 atoms have been selected out of 4709 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 SELRPN: 4709 atoms have been selected out of 4709 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 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 SELRPN: 11 atoms have been selected out of 4709 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 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 SELRPN: 9 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 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 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 SELRPN: 6 atoms have been selected out of 4709 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 96 atoms have been selected out of 4709 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 SELRPN: 101 atoms have been selected out of 4709 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4709 atoms have been selected out of 4709 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= 14127 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 velocity [A/ps] : 0.00513 -0.00133 0.00874 ang. mom. [amu A/ps] : 12722.32489 17770.22427 -9730.57391 kin. ener. [Kcal/mol] : 0.02942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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)=-16255.428 E(kin)=355.290 temperature=25.312 | | Etotal =-16610.718 grad(E)=11.443 E(BOND)=729.722 E(ANGL)=414.927 | | E(DIHE)=2263.343 E(IMPR)=95.209 E(VDW )=1595.933 E(ELEC)=-21752.416 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=36.937 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16643.928 E(kin)=370.429 temperature=26.390 | | Etotal =-17014.357 grad(E)=7.812 E(BOND)=634.921 E(ANGL)=307.251 | | E(DIHE)=2261.777 E(IMPR)=77.872 E(VDW )=1591.374 E(ELEC)=-21926.273 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=32.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16504.471 E(kin)=398.254 temperature=28.373 | | Etotal =-16902.726 grad(E)=8.651 E(BOND)=657.036 E(ANGL)=331.297 | | E(DIHE)=2262.590 E(IMPR)=80.755 E(VDW )=1570.390 E(ELEC)=-21845.712 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=35.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.857 E(kin)=26.929 temperature=1.919 | | Etotal =95.977 grad(E)=0.734 E(BOND)=16.161 E(ANGL)=19.715 | | E(DIHE)=1.849 E(IMPR)=2.658 E(VDW )=15.650 E(ELEC)=62.242 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=1.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16695.130 E(kin)=357.049 temperature=25.437 | | Etotal =-17052.179 grad(E)=7.456 E(BOND)=634.375 E(ANGL)=303.026 | | E(DIHE)=2257.444 E(IMPR)=74.187 E(VDW )=1648.250 E(ELEC)=-22011.029 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=36.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16672.432 E(kin)=356.778 temperature=25.418 | | Etotal =-17029.210 grad(E)=7.791 E(BOND)=640.242 E(ANGL)=308.536 | | E(DIHE)=2257.783 E(IMPR)=76.010 E(VDW )=1632.219 E(ELEC)=-21985.791 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=35.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.341 E(kin)=6.580 temperature=0.469 | | Etotal =14.342 grad(E)=0.275 E(BOND)=7.000 E(ANGL)=6.330 | | E(DIHE)=1.740 E(IMPR)=1.747 E(VDW )=24.039 E(ELEC)=37.373 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=0.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16588.452 E(kin)=377.516 temperature=26.895 | | Etotal =-16965.968 grad(E)=8.221 E(BOND)=648.639 E(ANGL)=319.917 | | E(DIHE)=2260.187 E(IMPR)=78.383 E(VDW )=1601.304 E(ELEC)=-21915.752 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=35.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.688 E(kin)=28.536 temperature=2.033 | | Etotal =93.318 grad(E)=0.702 E(BOND)=15.020 E(ANGL)=18.544 | | E(DIHE)=3.000 E(IMPR)=3.269 E(VDW )=36.974 E(ELEC)=86.838 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16691.368 E(kin)=354.471 temperature=25.253 | | Etotal =-17045.839 grad(E)=7.616 E(BOND)=626.471 E(ANGL)=308.309 | | E(DIHE)=2259.624 E(IMPR)=77.524 E(VDW )=1599.669 E(ELEC)=-21961.395 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=36.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16694.959 E(kin)=350.478 temperature=24.969 | | Etotal =-17045.436 grad(E)=7.674 E(BOND)=637.352 E(ANGL)=309.699 | | E(DIHE)=2258.801 E(IMPR)=77.702 E(VDW )=1624.059 E(ELEC)=-21994.556 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=35.520 | | 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)=2.343 E(kin)=4.498 temperature=0.320 | | Etotal =5.327 grad(E)=0.188 E(BOND)=5.245 E(ANGL)=4.871 | | E(DIHE)=2.487 E(IMPR)=1.469 E(VDW )=18.699 E(ELEC)=21.341 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=1.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16623.954 E(kin)=368.503 temperature=26.253 | | Etotal =-16992.457 grad(E)=8.039 E(BOND)=644.877 E(ANGL)=316.511 | | E(DIHE)=2259.725 E(IMPR)=78.156 E(VDW )=1608.889 E(ELEC)=-21942.020 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=35.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.151 E(kin)=26.685 temperature=1.901 | | Etotal =84.961 grad(E)=0.638 E(BOND)=13.707 E(ANGL)=16.136 | | E(DIHE)=2.913 E(IMPR)=2.819 E(VDW )=33.808 E(ELEC)=80.988 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=1.221 | | 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 632010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16673.304 E(kin)=343.895 temperature=24.500 | | Etotal =-17017.199 grad(E)=7.972 E(BOND)=638.873 E(ANGL)=323.969 | | E(DIHE)=2254.498 E(IMPR)=79.312 E(VDW )=1650.332 E(ELEC)=-22002.014 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=32.909 | | 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)=-16685.977 E(kin)=348.616 temperature=24.836 | | Etotal =-17034.593 grad(E)=7.718 E(BOND)=636.408 E(ANGL)=310.798 | | E(DIHE)=2258.583 E(IMPR)=77.904 E(VDW )=1605.355 E(ELEC)=-21965.304 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.570 E(kin)=3.429 temperature=0.244 | | Etotal =7.676 grad(E)=0.120 E(BOND)=5.192 E(ANGL)=4.532 | | E(DIHE)=1.698 E(IMPR)=1.546 E(VDW )=17.743 E(ELEC)=16.124 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16639.460 E(kin)=363.531 temperature=25.899 | | Etotal =-17002.991 grad(E)=7.959 E(BOND)=642.760 E(ANGL)=315.082 | | E(DIHE)=2259.439 E(IMPR)=78.093 E(VDW )=1608.006 E(ELEC)=-21947.841 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=35.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.308 E(kin)=24.722 temperature=1.761 | | Etotal =75.904 grad(E)=0.573 E(BOND)=12.692 E(ANGL)=14.371 | | E(DIHE)=2.708 E(IMPR)=2.563 E(VDW )=30.632 E(ELEC)=71.316 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=1.181 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.30339 -12.22967 -16.52967 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= 14127 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17017.199 grad(E)=7.972 E(BOND)=638.873 E(ANGL)=323.969 | | E(DIHE)=2254.498 E(IMPR)=79.312 E(VDW )=1650.332 E(ELEC)=-22002.014 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=32.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17025.024 grad(E)=7.680 E(BOND)=635.194 E(ANGL)=320.350 | | E(DIHE)=2254.568 E(IMPR)=78.757 E(VDW )=1650.234 E(ELEC)=-22001.950 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=32.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17082.258 grad(E)=5.263 E(BOND)=607.227 E(ANGL)=294.417 | | E(DIHE)=2255.236 E(IMPR)=75.003 E(VDW )=1649.459 E(ELEC)=-22001.377 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=32.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.589 grad(E)=4.120 E(BOND)=579.542 E(ANGL)=278.087 | | E(DIHE)=2256.705 E(IMPR)=74.029 E(VDW )=1648.478 E(ELEC)=-22000.296 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=32.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17143.585 grad(E)=6.442 E(BOND)=563.917 E(ANGL)=271.124 | | E(DIHE)=2256.898 E(IMPR)=83.770 E(VDW )=1645.876 E(ELEC)=-22002.907 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=32.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17146.584 grad(E)=4.542 E(BOND)=566.730 E(ANGL)=272.628 | | E(DIHE)=2256.830 E(IMPR)=75.099 E(VDW )=1646.556 E(ELEC)=-22002.190 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=32.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.813 grad(E)=2.251 E(BOND)=560.041 E(ANGL)=266.118 | | E(DIHE)=2256.606 E(IMPR)=68.898 E(VDW )=1643.826 E(ELEC)=-22005.986 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=32.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17174.538 grad(E)=2.591 E(BOND)=560.871 E(ANGL)=265.279 | | E(DIHE)=2256.555 E(IMPR)=69.325 E(VDW )=1642.994 E(ELEC)=-22007.242 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=32.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.454 grad(E)=2.408 E(BOND)=559.770 E(ANGL)=262.475 | | E(DIHE)=2256.254 E(IMPR)=68.522 E(VDW )=1641.046 E(ELEC)=-22010.148 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=32.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17184.535 grad(E)=2.633 E(BOND)=559.805 E(ANGL)=262.287 | | E(DIHE)=2256.232 E(IMPR)=69.092 E(VDW )=1640.861 E(ELEC)=-22010.435 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=32.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.928 grad(E)=2.182 E(BOND)=558.812 E(ANGL)=259.011 | | E(DIHE)=2256.161 E(IMPR)=67.915 E(VDW )=1637.829 E(ELEC)=-22014.305 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=33.014 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17197.683 grad(E)=2.746 E(BOND)=559.430 E(ANGL)=258.501 | | E(DIHE)=2256.152 E(IMPR)=69.164 E(VDW )=1636.920 E(ELEC)=-22015.525 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=33.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17209.782 grad(E)=2.702 E(BOND)=560.533 E(ANGL)=255.833 | | E(DIHE)=2256.143 E(IMPR)=68.585 E(VDW )=1632.350 E(ELEC)=-22021.014 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=33.152 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17209.859 grad(E)=2.495 E(BOND)=560.244 E(ANGL)=255.891 | | E(DIHE)=2256.133 E(IMPR)=68.041 E(VDW )=1632.667 E(ELEC)=-22020.610 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=33.142 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.697 grad(E)=2.692 E(BOND)=560.310 E(ANGL)=253.981 | | E(DIHE)=2255.691 E(IMPR)=68.488 E(VDW )=1628.953 E(ELEC)=-22025.025 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=33.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17219.702 grad(E)=2.636 E(BOND)=560.260 E(ANGL)=253.993 | | E(DIHE)=2255.699 E(IMPR)=68.355 E(VDW )=1629.025 E(ELEC)=-22024.935 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=33.194 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.034 grad(E)=1.952 E(BOND)=560.869 E(ANGL)=251.972 | | E(DIHE)=2255.139 E(IMPR)=66.339 E(VDW )=1625.251 E(ELEC)=-22029.661 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=33.285 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17232.876 grad(E)=2.455 E(BOND)=561.968 E(ANGL)=251.815 | | E(DIHE)=2254.991 E(IMPR)=67.388 E(VDW )=1624.085 E(ELEC)=-22031.251 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=33.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17247.919 grad(E)=1.733 E(BOND)=560.174 E(ANGL)=250.372 | | E(DIHE)=2255.112 E(IMPR)=66.203 E(VDW )=1619.442 E(ELEC)=-22037.631 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=33.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17249.600 grad(E)=2.266 E(BOND)=561.167 E(ANGL)=251.145 | | E(DIHE)=2255.235 E(IMPR)=67.274 E(VDW )=1617.547 E(ELEC)=-22040.575 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=33.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17261.972 grad(E)=2.491 E(BOND)=561.326 E(ANGL)=249.275 | | E(DIHE)=2255.095 E(IMPR)=68.306 E(VDW )=1612.484 E(ELEC)=-22047.379 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=33.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.192 grad(E)=2.185 E(BOND)=560.713 E(ANGL)=249.227 | | E(DIHE)=2255.097 E(IMPR)=67.488 E(VDW )=1613.005 E(ELEC)=-22046.590 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=33.947 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-17260.473 grad(E)=4.516 E(BOND)=563.665 E(ANGL)=247.955 | | E(DIHE)=2254.091 E(IMPR)=75.304 E(VDW )=1609.343 E(ELEC)=-22049.656 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=34.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.642 grad(E)=1.751 E(BOND)=560.950 E(ANGL)=247.933 | | E(DIHE)=2254.609 E(IMPR)=66.885 E(VDW )=1611.172 E(ELEC)=-22048.024 | | E(HARM)=0.000 E(CDIH)=4.863 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.398 grad(E)=1.328 E(BOND)=560.015 E(ANGL)=246.788 | | E(DIHE)=2254.444 E(IMPR)=66.118 E(VDW )=1609.980 E(ELEC)=-22048.394 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=33.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17273.097 grad(E)=1.824 E(BOND)=559.952 E(ANGL)=246.428 | | E(DIHE)=2254.370 E(IMPR)=66.827 E(VDW )=1609.360 E(ELEC)=-22048.597 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=33.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.996 grad(E)=1.915 E(BOND)=558.337 E(ANGL)=245.773 | | E(DIHE)=2254.641 E(IMPR)=66.427 E(VDW )=1607.575 E(ELEC)=-22050.181 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=33.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.035 grad(E)=2.079 E(BOND)=558.286 E(ANGL)=245.774 | | E(DIHE)=2254.668 E(IMPR)=66.702 E(VDW )=1607.430 E(ELEC)=-22050.320 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=33.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.470 grad(E)=1.404 E(BOND)=556.859 E(ANGL)=245.765 | | E(DIHE)=2254.736 E(IMPR)=65.342 E(VDW )=1605.977 E(ELEC)=-22053.602 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=33.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17286.976 grad(E)=1.741 E(BOND)=556.882 E(ANGL)=246.122 | | E(DIHE)=2254.782 E(IMPR)=65.902 E(VDW )=1605.566 E(ELEC)=-22054.704 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=33.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17292.293 grad(E)=1.909 E(BOND)=556.156 E(ANGL)=245.976 | | E(DIHE)=2254.890 E(IMPR)=66.266 E(VDW )=1604.658 E(ELEC)=-22058.774 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=33.777 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17292.305 grad(E)=1.824 E(BOND)=556.123 E(ANGL)=245.944 | | E(DIHE)=2254.882 E(IMPR)=66.122 E(VDW )=1604.691 E(ELEC)=-22058.595 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=33.778 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.552 grad(E)=2.461 E(BOND)=556.930 E(ANGL)=246.224 | | E(DIHE)=2254.952 E(IMPR)=67.063 E(VDW )=1604.030 E(ELEC)=-22062.306 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=33.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17295.682 grad(E)=1.410 E(BOND)=556.250 E(ANGL)=245.925 | | E(DIHE)=2254.919 E(IMPR)=65.401 E(VDW )=1604.237 E(ELEC)=-22060.949 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=33.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17298.885 grad(E)=1.024 E(BOND)=555.710 E(ANGL)=245.380 | | E(DIHE)=2254.847 E(IMPR)=64.753 E(VDW )=1604.023 E(ELEC)=-22062.082 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=33.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17300.570 grad(E)=1.460 E(BOND)=555.741 E(ANGL)=245.163 | | E(DIHE)=2254.807 E(IMPR)=65.161 E(VDW )=1603.803 E(ELEC)=-22063.686 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=33.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17306.679 grad(E)=1.260 E(BOND)=555.706 E(ANGL)=244.516 | | E(DIHE)=2254.493 E(IMPR)=64.764 E(VDW )=1603.859 E(ELEC)=-22068.485 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=33.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.083 grad(E)=1.607 E(BOND)=556.187 E(ANGL)=244.652 | | E(DIHE)=2254.413 E(IMPR)=65.294 E(VDW )=1603.948 E(ELEC)=-22070.067 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=33.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-17308.335 grad(E)=3.371 E(BOND)=558.169 E(ANGL)=245.080 | | E(DIHE)=2254.438 E(IMPR)=70.150 E(VDW )=1604.566 E(ELEC)=-22079.322 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=33.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-17310.685 grad(E)=1.722 E(BOND)=556.843 E(ANGL)=244.575 | | E(DIHE)=2254.416 E(IMPR)=65.936 E(VDW )=1604.215 E(ELEC)=-22075.197 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=33.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.233 grad(E)=1.088 E(BOND)=557.632 E(ANGL)=244.651 | | E(DIHE)=2254.584 E(IMPR)=65.470 E(VDW )=1604.552 E(ELEC)=-22080.712 | | E(HARM)=0.000 E(CDIH)=5.026 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17315.571 grad(E)=1.341 E(BOND)=558.281 E(ANGL)=244.918 | | E(DIHE)=2254.657 E(IMPR)=65.907 E(VDW )=1604.720 E(ELEC)=-22082.672 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=33.573 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17319.521 grad(E)=1.019 E(BOND)=557.723 E(ANGL)=244.203 | | E(DIHE)=2254.397 E(IMPR)=65.896 E(VDW )=1605.139 E(ELEC)=-22085.580 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=33.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17320.008 grad(E)=1.371 E(BOND)=557.901 E(ANGL)=244.141 | | E(DIHE)=2254.289 E(IMPR)=66.516 E(VDW )=1605.399 E(ELEC)=-22087.014 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=33.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17322.861 grad(E)=1.902 E(BOND)=557.557 E(ANGL)=243.348 | | E(DIHE)=2254.598 E(IMPR)=66.900 E(VDW )=1606.357 E(ELEC)=-22090.510 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=33.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-17323.278 grad(E)=1.353 E(BOND)=557.392 E(ANGL)=243.392 | | E(DIHE)=2254.508 E(IMPR)=66.101 E(VDW )=1606.072 E(ELEC)=-22089.595 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=33.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.279 grad(E)=1.322 E(BOND)=557.380 E(ANGL)=243.120 | | E(DIHE)=2254.849 E(IMPR)=65.493 E(VDW )=1607.013 E(ELEC)=-22093.000 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=33.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.290 grad(E)=1.246 E(BOND)=557.340 E(ANGL)=243.107 | | E(DIHE)=2254.828 E(IMPR)=65.429 E(VDW )=1606.956 E(ELEC)=-22092.812 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=33.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17328.870 grad(E)=1.306 E(BOND)=557.534 E(ANGL)=243.166 | | E(DIHE)=2254.905 E(IMPR)=65.175 E(VDW )=1607.804 E(ELEC)=-22096.341 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=33.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17328.870 grad(E)=1.320 E(BOND)=557.542 E(ANGL)=243.170 | | E(DIHE)=2254.906 E(IMPR)=65.190 E(VDW )=1607.814 E(ELEC)=-22096.380 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=33.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17331.261 grad(E)=1.410 E(BOND)=557.588 E(ANGL)=243.102 | | E(DIHE)=2254.865 E(IMPR)=65.311 E(VDW )=1608.633 E(ELEC)=-22099.734 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=33.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17331.274 grad(E)=1.311 E(BOND)=557.553 E(ANGL)=243.085 | | E(DIHE)=2254.866 E(IMPR)=65.186 E(VDW )=1608.573 E(ELEC)=-22099.506 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=33.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17334.395 grad(E)=0.863 E(BOND)=557.064 E(ANGL)=242.578 | | E(DIHE)=2254.926 E(IMPR)=64.436 E(VDW )=1609.257 E(ELEC)=-22101.747 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=34.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17334.742 grad(E)=1.107 E(BOND)=557.174 E(ANGL)=242.567 | | E(DIHE)=2254.968 E(IMPR)=64.558 E(VDW )=1609.615 E(ELEC)=-22102.780 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=34.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17336.712 grad(E)=1.543 E(BOND)=556.451 E(ANGL)=241.622 | | E(DIHE)=2254.806 E(IMPR)=65.262 E(VDW )=1610.567 E(ELEC)=-22104.596 | | E(HARM)=0.000 E(CDIH)=5.096 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17336.798 grad(E)=1.268 E(BOND)=556.483 E(ANGL)=241.718 | | E(DIHE)=2254.831 E(IMPR)=64.896 E(VDW )=1610.396 E(ELEC)=-22104.289 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=34.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.759 grad(E)=0.942 E(BOND)=556.393 E(ANGL)=241.258 | | E(DIHE)=2254.547 E(IMPR)=64.885 E(VDW )=1611.343 E(ELEC)=-22106.334 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=34.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17338.763 grad(E)=0.898 E(BOND)=556.373 E(ANGL)=241.264 | | E(DIHE)=2254.559 E(IMPR)=64.836 E(VDW )=1611.299 E(ELEC)=-22106.244 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=34.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17340.293 grad(E)=0.678 E(BOND)=556.620 E(ANGL)=241.403 | | E(DIHE)=2254.506 E(IMPR)=64.714 E(VDW )=1611.818 E(ELEC)=-22108.449 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=34.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17340.965 grad(E)=1.032 E(BOND)=557.336 E(ANGL)=241.848 | | E(DIHE)=2254.450 E(IMPR)=65.024 E(VDW )=1612.490 E(ELEC)=-22111.165 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=33.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17342.572 grad(E)=1.349 E(BOND)=558.695 E(ANGL)=242.753 | | E(DIHE)=2254.569 E(IMPR)=64.982 E(VDW )=1613.875 E(ELEC)=-22116.402 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=33.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17342.699 grad(E)=1.039 E(BOND)=558.324 E(ANGL)=242.504 | | E(DIHE)=2254.541 E(IMPR)=64.678 E(VDW )=1613.570 E(ELEC)=-22115.290 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=33.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.003 grad(E)=0.712 E(BOND)=558.603 E(ANGL)=242.451 | | E(DIHE)=2254.269 E(IMPR)=64.449 E(VDW )=1614.917 E(ELEC)=-22118.548 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=33.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17345.282 grad(E)=0.930 E(BOND)=559.029 E(ANGL)=242.626 | | E(DIHE)=2254.148 E(IMPR)=64.636 E(VDW )=1615.606 E(ELEC)=-22120.141 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=33.823 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17347.333 grad(E)=0.982 E(BOND)=558.504 E(ANGL)=241.941 | | E(DIHE)=2254.101 E(IMPR)=64.987 E(VDW )=1617.487 E(ELEC)=-22123.077 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=33.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17347.333 grad(E)=0.974 E(BOND)=558.503 E(ANGL)=241.943 | | E(DIHE)=2254.101 E(IMPR)=64.976 E(VDW )=1617.469 E(ELEC)=-22123.051 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=33.732 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17348.252 grad(E)=1.730 E(BOND)=558.588 E(ANGL)=241.857 | | E(DIHE)=2254.256 E(IMPR)=65.731 E(VDW )=1619.517 E(ELEC)=-22126.950 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=33.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17348.654 grad(E)=1.060 E(BOND)=558.412 E(ANGL)=241.805 | | E(DIHE)=2254.198 E(IMPR)=64.988 E(VDW )=1618.775 E(ELEC)=-22125.567 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=33.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17350.241 grad(E)=0.736 E(BOND)=558.739 E(ANGL)=242.101 | | E(DIHE)=2254.193 E(IMPR)=64.574 E(VDW )=1620.113 E(ELEC)=-22128.739 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=33.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17350.307 grad(E)=0.880 E(BOND)=558.898 E(ANGL)=242.228 | | E(DIHE)=2254.195 E(IMPR)=64.655 E(VDW )=1620.456 E(ELEC)=-22129.531 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=33.680 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17351.905 grad(E)=0.680 E(BOND)=558.863 E(ANGL)=242.562 | | E(DIHE)=2254.153 E(IMPR)=64.262 E(VDW )=1621.509 E(ELEC)=-22132.047 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=33.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17352.208 grad(E)=0.970 E(BOND)=559.085 E(ANGL)=242.953 | | E(DIHE)=2254.137 E(IMPR)=64.294 E(VDW )=1622.233 E(ELEC)=-22133.714 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=33.723 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17352.644 grad(E)=1.779 E(BOND)=558.385 E(ANGL)=243.195 | | E(DIHE)=2254.223 E(IMPR)=64.969 E(VDW )=1624.042 E(ELEC)=-22136.221 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=33.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17353.282 grad(E)=0.912 E(BOND)=558.585 E(ANGL)=243.013 | | E(DIHE)=2254.181 E(IMPR)=64.054 E(VDW )=1623.239 E(ELEC)=-22135.133 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=33.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17354.698 grad(E)=0.592 E(BOND)=557.578 E(ANGL)=242.518 | | E(DIHE)=2254.286 E(IMPR)=63.834 E(VDW )=1624.095 E(ELEC)=-22135.746 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.148 grad(E)=0.760 E(BOND)=556.938 E(ANGL)=242.272 | | E(DIHE)=2254.399 E(IMPR)=63.910 E(VDW )=1624.952 E(ELEC)=-22136.330 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=33.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17356.642 grad(E)=0.731 E(BOND)=557.111 E(ANGL)=241.605 | | E(DIHE)=2254.546 E(IMPR)=64.250 E(VDW )=1626.061 E(ELEC)=-22138.973 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=33.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17356.677 grad(E)=0.851 E(BOND)=557.213 E(ANGL)=241.534 | | E(DIHE)=2254.578 E(IMPR)=64.407 E(VDW )=1626.267 E(ELEC)=-22139.447 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=33.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17357.573 grad(E)=1.148 E(BOND)=558.244 E(ANGL)=241.458 | | E(DIHE)=2254.383 E(IMPR)=65.138 E(VDW )=1627.794 E(ELEC)=-22143.407 | | E(HARM)=0.000 E(CDIH)=5.010 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17357.759 grad(E)=0.773 E(BOND)=557.854 E(ANGL)=241.420 | | E(DIHE)=2254.436 E(IMPR)=64.641 E(VDW )=1627.337 E(ELEC)=-22142.248 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=33.800 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.904 grad(E)=0.615 E(BOND)=557.961 E(ANGL)=241.411 | | E(DIHE)=2254.359 E(IMPR)=64.605 E(VDW )=1628.301 E(ELEC)=-22144.334 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=33.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17359.006 grad(E)=0.803 E(BOND)=558.109 E(ANGL)=241.467 | | E(DIHE)=2254.336 E(IMPR)=64.760 E(VDW )=1628.695 E(ELEC)=-22145.166 | | E(HARM)=0.000 E(CDIH)=4.976 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17360.108 grad(E)=0.982 E(BOND)=558.161 E(ANGL)=241.259 | | E(DIHE)=2254.319 E(IMPR)=64.706 E(VDW )=1630.023 E(ELEC)=-22147.445 | | E(HARM)=0.000 E(CDIH)=5.021 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.123 grad(E)=0.875 E(BOND)=558.128 E(ANGL)=241.262 | | E(DIHE)=2254.318 E(IMPR)=64.635 E(VDW )=1629.881 E(ELEC)=-22147.207 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=33.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17361.179 grad(E)=0.882 E(BOND)=558.348 E(ANGL)=240.727 | | E(DIHE)=2254.293 E(IMPR)=64.723 E(VDW )=1631.090 E(ELEC)=-22149.329 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=33.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17361.182 grad(E)=0.834 E(BOND)=558.325 E(ANGL)=240.747 | | E(DIHE)=2254.294 E(IMPR)=64.681 E(VDW )=1631.026 E(ELEC)=-22149.218 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=33.886 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.425 grad(E)=0.575 E(BOND)=558.906 E(ANGL)=240.395 | | E(DIHE)=2254.289 E(IMPR)=64.545 E(VDW )=1632.107 E(ELEC)=-22151.697 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=33.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17362.546 grad(E)=0.737 E(BOND)=559.276 E(ANGL)=240.328 | | E(DIHE)=2254.299 E(IMPR)=64.658 E(VDW )=1632.579 E(ELEC)=-22152.749 | | E(HARM)=0.000 E(CDIH)=5.087 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17363.527 grad(E)=0.998 E(BOND)=559.757 E(ANGL)=240.537 | | E(DIHE)=2254.302 E(IMPR)=64.978 E(VDW )=1633.951 E(ELEC)=-22156.102 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=34.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17363.534 grad(E)=0.918 E(BOND)=559.703 E(ANGL)=240.508 | | E(DIHE)=2254.302 E(IMPR)=64.901 E(VDW )=1633.842 E(ELEC)=-22155.840 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=34.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17364.563 grad(E)=0.646 E(BOND)=560.019 E(ANGL)=240.821 | | E(DIHE)=2254.162 E(IMPR)=64.904 E(VDW )=1635.197 E(ELEC)=-22158.746 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=34.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17364.565 grad(E)=0.673 E(BOND)=560.044 E(ANGL)=240.841 | | E(DIHE)=2254.157 E(IMPR)=64.926 E(VDW )=1635.255 E(ELEC)=-22158.870 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=34.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.407 grad(E)=0.508 E(BOND)=559.635 E(ANGL)=240.608 | | E(DIHE)=2254.116 E(IMPR)=64.837 E(VDW )=1635.968 E(ELEC)=-22159.759 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.713 grad(E)=0.767 E(BOND)=559.377 E(ANGL)=240.472 | | E(DIHE)=2254.077 E(IMPR)=65.010 E(VDW )=1636.747 E(ELEC)=-22160.705 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17366.538 grad(E)=0.945 E(BOND)=558.708 E(ANGL)=240.369 | | E(DIHE)=2254.123 E(IMPR)=64.869 E(VDW )=1638.342 E(ELEC)=-22162.384 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=34.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17366.610 grad(E)=0.718 E(BOND)=558.810 E(ANGL)=240.358 | | E(DIHE)=2254.112 E(IMPR)=64.736 E(VDW )=1637.985 E(ELEC)=-22162.016 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=34.299 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.720 grad(E)=0.496 E(BOND)=558.395 E(ANGL)=240.458 | | E(DIHE)=2254.074 E(IMPR)=64.519 E(VDW )=1639.151 E(ELEC)=-22163.656 | | E(HARM)=0.000 E(CDIH)=5.047 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.952 grad(E)=0.677 E(BOND)=558.285 E(ANGL)=240.655 | | E(DIHE)=2254.053 E(IMPR)=64.570 E(VDW )=1639.996 E(ELEC)=-22164.814 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=34.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-17369.028 grad(E)=0.886 E(BOND)=558.445 E(ANGL)=240.919 | | E(DIHE)=2254.022 E(IMPR)=64.619 E(VDW )=1641.856 E(ELEC)=-22168.176 | | E(HARM)=0.000 E(CDIH)=5.078 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17369.039 grad(E)=0.803 E(BOND)=558.402 E(ANGL)=240.876 | | E(DIHE)=2254.024 E(IMPR)=64.560 E(VDW )=1641.683 E(ELEC)=-22167.870 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=34.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.607 grad(E)=1.078 E(BOND)=558.721 E(ANGL)=240.953 | | E(DIHE)=2253.820 E(IMPR)=64.922 E(VDW )=1643.480 E(ELEC)=-22170.757 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=34.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17369.775 grad(E)=0.682 E(BOND)=558.558 E(ANGL)=240.886 | | E(DIHE)=2253.884 E(IMPR)=64.568 E(VDW )=1642.893 E(ELEC)=-22169.826 | | E(HARM)=0.000 E(CDIH)=5.110 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17370.537 grad(E)=0.467 E(BOND)=558.408 E(ANGL)=240.612 | | E(DIHE)=2253.794 E(IMPR)=64.550 E(VDW )=1643.802 E(ELEC)=-22170.888 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17370.707 grad(E)=0.637 E(BOND)=558.401 E(ANGL)=240.485 | | E(DIHE)=2253.732 E(IMPR)=64.731 E(VDW )=1644.490 E(ELEC)=-22171.677 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=34.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17371.528 grad(E)=0.762 E(BOND)=558.422 E(ANGL)=240.134 | | E(DIHE)=2253.809 E(IMPR)=64.721 E(VDW )=1645.786 E(ELEC)=-22173.409 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=33.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17371.528 grad(E)=0.771 E(BOND)=558.425 E(ANGL)=240.131 | | E(DIHE)=2253.810 E(IMPR)=64.726 E(VDW )=1645.802 E(ELEC)=-22173.429 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=33.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.228 grad(E)=0.803 E(BOND)=558.988 E(ANGL)=239.974 | | E(DIHE)=2253.849 E(IMPR)=64.698 E(VDW )=1647.092 E(ELEC)=-22175.795 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=33.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.243 grad(E)=0.693 E(BOND)=558.897 E(ANGL)=239.983 | | E(DIHE)=2253.843 E(IMPR)=64.632 E(VDW )=1646.925 E(ELEC)=-22175.492 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=33.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.062 grad(E)=0.471 E(BOND)=559.611 E(ANGL)=239.962 | | E(DIHE)=2253.743 E(IMPR)=64.521 E(VDW )=1647.857 E(ELEC)=-22177.754 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=33.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.235 grad(E)=0.637 E(BOND)=560.242 E(ANGL)=240.025 | | E(DIHE)=2253.675 E(IMPR)=64.637 E(VDW )=1648.537 E(ELEC)=-22179.375 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=33.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17374.088 grad(E)=0.718 E(BOND)=560.988 E(ANGL)=239.814 | | E(DIHE)=2253.818 E(IMPR)=64.719 E(VDW )=1649.878 E(ELEC)=-22182.248 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=33.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17374.088 grad(E)=0.730 E(BOND)=561.003 E(ANGL)=239.812 | | E(DIHE)=2253.820 E(IMPR)=64.728 E(VDW )=1649.900 E(ELEC)=-22182.294 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=33.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17374.953 grad(E)=0.604 E(BOND)=561.145 E(ANGL)=239.515 | | E(DIHE)=2254.027 E(IMPR)=64.632 E(VDW )=1651.301 E(ELEC)=-22184.378 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=33.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17374.953 grad(E)=0.612 E(BOND)=561.149 E(ANGL)=239.513 | | E(DIHE)=2254.030 E(IMPR)=64.637 E(VDW )=1651.319 E(ELEC)=-22184.405 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=33.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.778 grad(E)=0.446 E(BOND)=560.606 E(ANGL)=239.260 | | E(DIHE)=2254.070 E(IMPR)=64.493 E(VDW )=1652.352 E(ELEC)=-22185.334 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=33.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17375.898 grad(E)=0.604 E(BOND)=560.419 E(ANGL)=239.190 | | E(DIHE)=2254.094 E(IMPR)=64.548 E(VDW )=1652.932 E(ELEC)=-22185.844 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=33.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-17376.472 grad(E)=1.037 E(BOND)=560.233 E(ANGL)=239.510 | | E(DIHE)=2254.097 E(IMPR)=64.600 E(VDW )=1654.447 E(ELEC)=-22188.151 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=33.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17376.567 grad(E)=0.734 E(BOND)=560.235 E(ANGL)=239.390 | | E(DIHE)=2254.094 E(IMPR)=64.425 E(VDW )=1654.027 E(ELEC)=-22187.522 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=33.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.310 grad(E)=0.570 E(BOND)=560.291 E(ANGL)=239.816 | | E(DIHE)=2253.959 E(IMPR)=64.205 E(VDW )=1655.136 E(ELEC)=-22189.501 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=33.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17377.319 grad(E)=0.634 E(BOND)=560.316 E(ANGL)=239.882 | | E(DIHE)=2253.943 E(IMPR)=64.226 E(VDW )=1655.275 E(ELEC)=-22189.745 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=33.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.103 grad(E)=0.452 E(BOND)=560.138 E(ANGL)=240.124 | | E(DIHE)=2253.760 E(IMPR)=64.097 E(VDW )=1656.215 E(ELEC)=-22191.164 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=33.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17378.251 grad(E)=0.624 E(BOND)=560.123 E(ANGL)=240.351 | | E(DIHE)=2253.645 E(IMPR)=64.189 E(VDW )=1656.847 E(ELEC)=-22192.099 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=33.638 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17378.968 grad(E)=0.892 E(BOND)=559.453 E(ANGL)=240.522 | | E(DIHE)=2253.545 E(IMPR)=64.182 E(VDW )=1658.297 E(ELEC)=-22193.639 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=33.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17379.000 grad(E)=0.732 E(BOND)=559.533 E(ANGL)=240.467 | | E(DIHE)=2253.561 E(IMPR)=64.098 E(VDW )=1658.046 E(ELEC)=-22193.378 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=33.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.540 grad(E)=0.777 E(BOND)=559.188 E(ANGL)=240.441 | | E(DIHE)=2253.489 E(IMPR)=64.134 E(VDW )=1659.227 E(ELEC)=-22194.717 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=33.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.586 grad(E)=0.587 E(BOND)=559.234 E(ANGL)=240.428 | | E(DIHE)=2253.504 E(IMPR)=64.017 E(VDW )=1658.968 E(ELEC)=-22194.427 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=33.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.159 grad(E)=0.416 E(BOND)=559.427 E(ANGL)=240.323 | | E(DIHE)=2253.401 E(IMPR)=64.004 E(VDW )=1659.561 E(ELEC)=-22195.579 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=33.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.374 grad(E)=0.590 E(BOND)=559.772 E(ANGL)=240.295 | | E(DIHE)=2253.294 E(IMPR)=64.156 E(VDW )=1660.220 E(ELEC)=-22196.836 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=33.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17380.835 grad(E)=0.897 E(BOND)=560.823 E(ANGL)=240.466 | | E(DIHE)=2253.356 E(IMPR)=64.393 E(VDW )=1661.445 E(ELEC)=-22200.048 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=33.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17380.932 grad(E)=0.609 E(BOND)=560.477 E(ANGL)=240.389 | | E(DIHE)=2253.336 E(IMPR)=64.164 E(VDW )=1661.082 E(ELEC)=-22199.107 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=33.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.679 grad(E)=0.414 E(BOND)=561.076 E(ANGL)=240.360 | | E(DIHE)=2253.393 E(IMPR)=64.138 E(VDW )=1661.909 E(ELEC)=-22201.298 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=33.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17381.778 grad(E)=0.543 E(BOND)=561.485 E(ANGL)=240.410 | | E(DIHE)=2253.426 E(IMPR)=64.233 E(VDW )=1662.345 E(ELEC)=-22202.433 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=33.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17382.395 grad(E)=0.763 E(BOND)=561.655 E(ANGL)=239.815 | | E(DIHE)=2253.389 E(IMPR)=64.521 E(VDW )=1663.283 E(ELEC)=-22203.931 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=33.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17382.399 grad(E)=0.703 E(BOND)=561.630 E(ANGL)=239.853 | | E(DIHE)=2253.391 E(IMPR)=64.469 E(VDW )=1663.209 E(ELEC)=-22203.815 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=33.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.019 grad(E)=0.542 E(BOND)=561.712 E(ANGL)=239.511 | | E(DIHE)=2253.354 E(IMPR)=64.347 E(VDW )=1664.065 E(ELEC)=-22204.990 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=33.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17383.019 grad(E)=0.541 E(BOND)=561.712 E(ANGL)=239.512 | | E(DIHE)=2253.354 E(IMPR)=64.347 E(VDW )=1664.063 E(ELEC)=-22204.987 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=33.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.585 grad(E)=0.385 E(BOND)=561.672 E(ANGL)=239.661 | | E(DIHE)=2253.253 E(IMPR)=64.231 E(VDW )=1664.602 E(ELEC)=-22206.001 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=33.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.820 grad(E)=0.546 E(BOND)=561.769 E(ANGL)=239.939 | | E(DIHE)=2253.144 E(IMPR)=64.251 E(VDW )=1665.249 E(ELEC)=-22207.193 | | E(HARM)=0.000 E(CDIH)=5.067 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= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-17384.218 grad(E)=0.918 E(BOND)=561.870 E(ANGL)=240.594 | | E(DIHE)=2253.236 E(IMPR)=64.085 E(VDW )=1666.443 E(ELEC)=-22209.559 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=34.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17384.352 grad(E)=0.583 E(BOND)=561.778 E(ANGL)=240.340 | | E(DIHE)=2253.199 E(IMPR)=63.979 E(VDW )=1666.040 E(ELEC)=-22208.770 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=34.023 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.870 grad(E)=0.604 E(BOND)=561.628 E(ANGL)=240.456 | | E(DIHE)=2253.200 E(IMPR)=63.773 E(VDW )=1666.890 E(ELEC)=-22209.982 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=34.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17384.871 grad(E)=0.587 E(BOND)=561.629 E(ANGL)=240.451 | | E(DIHE)=2253.199 E(IMPR)=63.770 E(VDW )=1666.867 E(ELEC)=-22209.950 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=34.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17385.402 grad(E)=0.551 E(BOND)=561.192 E(ANGL)=240.248 | | E(DIHE)=2253.082 E(IMPR)=63.755 E(VDW )=1667.730 E(ELEC)=-22210.618 | | E(HARM)=0.000 E(CDIH)=5.115 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17385.403 grad(E)=0.566 E(BOND)=561.183 E(ANGL)=240.245 | | E(DIHE)=2253.079 E(IMPR)=63.763 E(VDW )=1667.753 E(ELEC)=-22210.636 | | E(HARM)=0.000 E(CDIH)=5.116 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= 0.0002 ----------------------- | Etotal =-17385.896 grad(E)=0.566 E(BOND)=560.670 E(ANGL)=240.014 | | E(DIHE)=2252.995 E(IMPR)=63.843 E(VDW )=1668.599 E(ELEC)=-22211.188 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=34.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17385.896 grad(E)=0.564 E(BOND)=560.671 E(ANGL)=240.015 | | E(DIHE)=2252.996 E(IMPR)=63.841 E(VDW )=1668.596 E(ELEC)=-22211.186 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=34.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17386.464 grad(E)=0.430 E(BOND)=560.392 E(ANGL)=239.978 | | E(DIHE)=2252.984 E(IMPR)=63.761 E(VDW )=1669.489 E(ELEC)=-22212.170 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=34.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.479 grad(E)=0.500 E(BOND)=560.367 E(ANGL)=239.987 | | E(DIHE)=2252.984 E(IMPR)=63.789 E(VDW )=1669.660 E(ELEC)=-22212.355 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=34.040 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17386.967 grad(E)=0.570 E(BOND)=560.595 E(ANGL)=240.146 | | E(DIHE)=2252.950 E(IMPR)=63.827 E(VDW )=1670.533 E(ELEC)=-22214.106 | | E(HARM)=0.000 E(CDIH)=5.076 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.969 grad(E)=0.608 E(BOND)=560.619 E(ANGL)=240.162 | | E(DIHE)=2252.948 E(IMPR)=63.849 E(VDW )=1670.595 E(ELEC)=-22214.228 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=34.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.424 grad(E)=0.511 E(BOND)=561.059 E(ANGL)=240.319 | | E(DIHE)=2252.986 E(IMPR)=63.781 E(VDW )=1671.504 E(ELEC)=-22216.179 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=33.981 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.427 grad(E)=0.476 E(BOND)=561.023 E(ANGL)=240.304 | | E(DIHE)=2252.983 E(IMPR)=63.766 E(VDW )=1671.443 E(ELEC)=-22216.050 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=33.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.864 grad(E)=0.332 E(BOND)=561.105 E(ANGL)=240.230 | | E(DIHE)=2253.044 E(IMPR)=63.625 E(VDW )=1671.865 E(ELEC)=-22216.815 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=33.965 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.066 grad(E)=0.452 E(BOND)=561.329 E(ANGL)=240.221 | | E(DIHE)=2253.127 E(IMPR)=63.577 E(VDW )=1672.413 E(ELEC)=-22217.792 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=33.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-17388.655 grad(E)=0.457 E(BOND)=561.645 E(ANGL)=239.887 | | E(DIHE)=2253.213 E(IMPR)=63.506 E(VDW )=1673.209 E(ELEC)=-22219.118 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=33.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.655 grad(E)=0.467 E(BOND)=561.657 E(ANGL)=239.882 | | E(DIHE)=2253.215 E(IMPR)=63.510 E(VDW )=1673.227 E(ELEC)=-22219.147 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=33.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-17389.051 grad(E)=0.735 E(BOND)=562.357 E(ANGL)=239.779 | | E(DIHE)=2253.399 E(IMPR)=63.580 E(VDW )=1674.050 E(ELEC)=-22221.209 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=33.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17389.099 grad(E)=0.542 E(BOND)=562.151 E(ANGL)=239.781 | | E(DIHE)=2253.352 E(IMPR)=63.481 E(VDW )=1673.844 E(ELEC)=-22220.701 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=33.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.467 grad(E)=0.601 E(BOND)=562.613 E(ANGL)=239.819 | | E(DIHE)=2253.386 E(IMPR)=63.537 E(VDW )=1674.438 E(ELEC)=-22222.246 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=33.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.478 grad(E)=0.507 E(BOND)=562.533 E(ANGL)=239.805 | | E(DIHE)=2253.381 E(IMPR)=63.486 E(VDW )=1674.351 E(ELEC)=-22222.022 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=33.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.902 grad(E)=0.388 E(BOND)=562.480 E(ANGL)=239.812 | | E(DIHE)=2253.386 E(IMPR)=63.431 E(VDW )=1674.735 E(ELEC)=-22222.714 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=33.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17389.939 grad(E)=0.502 E(BOND)=562.492 E(ANGL)=239.837 | | E(DIHE)=2253.389 E(IMPR)=63.478 E(VDW )=1674.891 E(ELEC)=-22222.988 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17390.280 grad(E)=0.624 E(BOND)=561.980 E(ANGL)=239.840 | | E(DIHE)=2253.437 E(IMPR)=63.407 E(VDW )=1675.322 E(ELEC)=-22223.216 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=33.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17390.303 grad(E)=0.488 E(BOND)=562.066 E(ANGL)=239.829 | | E(DIHE)=2253.426 E(IMPR)=63.360 E(VDW )=1675.234 E(ELEC)=-22223.171 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=33.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17390.747 grad(E)=0.364 E(BOND)=561.518 E(ANGL)=239.741 | | E(DIHE)=2253.414 E(IMPR)=63.269 E(VDW )=1675.497 E(ELEC)=-22223.154 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=33.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17390.790 grad(E)=0.476 E(BOND)=561.330 E(ANGL)=239.730 | | E(DIHE)=2253.410 E(IMPR)=63.297 E(VDW )=1675.612 E(ELEC)=-22223.144 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=33.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17391.044 grad(E)=0.752 E(BOND)=561.096 E(ANGL)=239.819 | | E(DIHE)=2253.312 E(IMPR)=63.497 E(VDW )=1675.956 E(ELEC)=-22223.750 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=33.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17391.110 grad(E)=0.496 E(BOND)=561.145 E(ANGL)=239.775 | | E(DIHE)=2253.341 E(IMPR)=63.334 E(VDW )=1675.847 E(ELEC)=-22223.562 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.516 grad(E)=0.323 E(BOND)=561.186 E(ANGL)=239.956 | | E(DIHE)=2253.269 E(IMPR)=63.286 E(VDW )=1676.038 E(ELEC)=-22224.301 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=33.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17391.549 grad(E)=0.404 E(BOND)=561.237 E(ANGL)=240.047 | | E(DIHE)=2253.242 E(IMPR)=63.324 E(VDW )=1676.112 E(ELEC)=-22224.577 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=33.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17391.943 grad(E)=0.313 E(BOND)=561.121 E(ANGL)=240.106 | | E(DIHE)=2253.206 E(IMPR)=63.293 E(VDW )=1676.171 E(ELEC)=-22224.945 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=33.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17392.000 grad(E)=0.431 E(BOND)=561.108 E(ANGL)=240.171 | | E(DIHE)=2253.190 E(IMPR)=63.339 E(VDW )=1676.207 E(ELEC)=-22225.146 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=33.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17392.354 grad(E)=0.559 E(BOND)=561.007 E(ANGL)=239.795 | | E(DIHE)=2253.110 E(IMPR)=63.492 E(VDW )=1676.232 E(ELEC)=-22225.236 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=34.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17392.371 grad(E)=0.455 E(BOND)=561.006 E(ANGL)=239.849 | | E(DIHE)=2253.122 E(IMPR)=63.422 E(VDW )=1676.226 E(ELEC)=-22225.221 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=34.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17392.697 grad(E)=0.506 E(BOND)=561.230 E(ANGL)=239.489 | | E(DIHE)=2253.078 E(IMPR)=63.519 E(VDW )=1676.210 E(ELEC)=-22225.565 | | E(HARM)=0.000 E(CDIH)=5.156 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17392.702 grad(E)=0.448 E(BOND)=561.197 E(ANGL)=239.522 | | E(DIHE)=2253.083 E(IMPR)=63.484 E(VDW )=1676.211 E(ELEC)=-22225.528 | | E(HARM)=0.000 E(CDIH)=5.154 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.040 grad(E)=0.432 E(BOND)=561.700 E(ANGL)=239.466 | | E(DIHE)=2253.057 E(IMPR)=63.487 E(VDW )=1676.158 E(ELEC)=-22226.328 | | E(HARM)=0.000 E(CDIH)=5.167 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.041 grad(E)=0.454 E(BOND)=561.731 E(ANGL)=239.466 | | E(DIHE)=2253.056 E(IMPR)=63.498 E(VDW )=1676.156 E(ELEC)=-22226.370 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=34.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.334 grad(E)=0.520 E(BOND)=562.327 E(ANGL)=239.614 | | E(DIHE)=2253.052 E(IMPR)=63.495 E(VDW )=1676.102 E(ELEC)=-22227.385 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=34.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.339 grad(E)=0.455 E(BOND)=562.249 E(ANGL)=239.590 | | E(DIHE)=2253.052 E(IMPR)=63.470 E(VDW )=1676.108 E(ELEC)=-22227.265 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=34.299 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.690 grad(E)=0.338 E(BOND)=562.562 E(ANGL)=239.728 | | E(DIHE)=2253.081 E(IMPR)=63.300 E(VDW )=1676.042 E(ELEC)=-22227.853 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=34.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.701 grad(E)=0.398 E(BOND)=562.645 E(ANGL)=239.768 | | E(DIHE)=2253.088 E(IMPR)=63.296 E(VDW )=1676.030 E(ELEC)=-22227.976 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=34.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.007 grad(E)=0.431 E(BOND)=562.437 E(ANGL)=239.538 | | E(DIHE)=2253.091 E(IMPR)=63.305 E(VDW )=1675.883 E(ELEC)=-22227.698 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=34.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17394.012 grad(E)=0.488 E(BOND)=562.418 E(ANGL)=239.511 | | E(DIHE)=2253.091 E(IMPR)=63.327 E(VDW )=1675.863 E(ELEC)=-22227.658 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=34.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.280 grad(E)=0.441 E(BOND)=562.087 E(ANGL)=239.246 | | E(DIHE)=2253.036 E(IMPR)=63.377 E(VDW )=1675.673 E(ELEC)=-22227.137 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=34.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17394.285 grad(E)=0.382 E(BOND)=562.121 E(ANGL)=239.274 | | E(DIHE)=2253.042 E(IMPR)=63.346 E(VDW )=1675.696 E(ELEC)=-22227.202 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=34.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.554 grad(E)=0.276 E(BOND)=561.902 E(ANGL)=239.281 | | E(DIHE)=2253.055 E(IMPR)=63.278 E(VDW )=1675.576 E(ELEC)=-22227.081 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=34.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0003 ----------------------- | Etotal =-17394.732 grad(E)=0.358 E(BOND)=561.645 E(ANGL)=239.365 | | E(DIHE)=2253.083 E(IMPR)=63.231 E(VDW )=1675.377 E(ELEC)=-22226.870 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=34.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-17395.090 grad(E)=0.453 E(BOND)=561.610 E(ANGL)=239.438 | | E(DIHE)=2253.070 E(IMPR)=63.406 E(VDW )=1675.160 E(ELEC)=-22227.116 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=34.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.093 grad(E)=0.412 E(BOND)=561.602 E(ANGL)=239.425 | | E(DIHE)=2253.070 E(IMPR)=63.376 E(VDW )=1675.178 E(ELEC)=-22227.095 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=34.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17395.304 grad(E)=0.595 E(BOND)=561.416 E(ANGL)=239.423 | | E(DIHE)=2253.112 E(IMPR)=63.503 E(VDW )=1674.955 E(ELEC)=-22226.999 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=34.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17395.348 grad(E)=0.404 E(BOND)=561.451 E(ANGL)=239.410 | | E(DIHE)=2253.099 E(IMPR)=63.398 E(VDW )=1675.019 E(ELEC)=-22227.028 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=34.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.611 grad(E)=0.358 E(BOND)=561.110 E(ANGL)=239.245 | | E(DIHE)=2253.101 E(IMPR)=63.398 E(VDW )=1674.902 E(ELEC)=-22226.650 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=34.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.612 grad(E)=0.387 E(BOND)=561.084 E(ANGL)=239.233 | | E(DIHE)=2253.102 E(IMPR)=63.410 E(VDW )=1674.892 E(ELEC)=-22226.616 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=34.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.891 grad(E)=0.352 E(BOND)=560.870 E(ANGL)=239.007 | | E(DIHE)=2253.041 E(IMPR)=63.416 E(VDW )=1674.837 E(ELEC)=-22226.324 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=34.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.896 grad(E)=0.402 E(BOND)=560.846 E(ANGL)=238.978 | | E(DIHE)=2253.031 E(IMPR)=63.437 E(VDW )=1674.829 E(ELEC)=-22226.278 | | E(HARM)=0.000 E(CDIH)=5.105 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17396.144 grad(E)=0.432 E(BOND)=561.051 E(ANGL)=238.870 | | E(DIHE)=2253.077 E(IMPR)=63.418 E(VDW )=1674.770 E(ELEC)=-22226.548 | | E(HARM)=0.000 E(CDIH)=5.078 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.148 grad(E)=0.382 E(BOND)=561.022 E(ANGL)=238.878 | | E(DIHE)=2253.072 E(IMPR)=63.400 E(VDW )=1674.776 E(ELEC)=-22226.518 | | E(HARM)=0.000 E(CDIH)=5.081 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.450 grad(E)=0.272 E(BOND)=561.464 E(ANGL)=238.914 | | E(DIHE)=2253.041 E(IMPR)=63.401 E(VDW )=1674.696 E(ELEC)=-22227.153 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=34.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17396.485 grad(E)=0.356 E(BOND)=561.712 E(ANGL)=238.953 | | E(DIHE)=2253.028 E(IMPR)=63.446 E(VDW )=1674.659 E(ELEC)=-22227.455 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=34.119 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.374 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.354 E(NOE)= 6.253 NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.374 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.354 E(NOE)= 6.253 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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= 2.787 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.835 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.077 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.127 E(NOE)= 0.807 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.180 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 231 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.420 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.368 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 454 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB2 R= 3.453 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.374 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.354 E(NOE)= 6.253 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.744 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.164 E(NOE)= 1.352 ========== spectrum 1 restraint 541 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.760 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.373 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.173 E(NOE)= 1.495 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.521 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.161 E(NOE)= 1.290 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.859 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.149 E(NOE)= 1.106 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.291 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.165 E(NOE)= 1.356 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.770 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.140 E(NOE)= 0.973 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.609 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.169 E(NOE)= 1.420 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 17 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 17 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.244982E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.824 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.824482 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 75 N | 75 CA ) 1.402 1.458 -0.056 0.780 250.000 ( 78 C | 79 N ) 1.263 1.329 -0.066 1.090 250.000 ( 81 N | 81 CA ) 1.382 1.458 -0.076 1.456 250.000 ( 85 C | 86 N ) 1.275 1.329 -0.054 0.726 250.000 ( 91 N | 91 CA ) 1.398 1.458 -0.060 0.908 250.000 ( 90 C | 91 N ) 1.271 1.329 -0.058 0.855 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189927E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 C ) 106.125 111.140 -5.015 1.915 250.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.229 120.002 -5.772 0.507 50.000 ( 23 N | 23 CA | 23 C ) 105.513 111.140 -5.626 2.411 250.000 ( 44 CA | 44 CB | 44 CG ) 119.830 114.059 5.772 2.537 250.000 ( 46 HN | 46 N | 46 CA ) 113.275 119.237 -5.961 0.541 50.000 ( 46 N | 46 CA | 46 C ) 117.394 111.140 6.254 2.979 250.000 ( 46 CA | 46 CB | 46 CG ) 120.305 114.059 6.246 2.971 250.000 ( 46 CB | 46 CG | 46 CD ) 117.295 111.312 5.983 2.726 250.000 ( 55 N | 55 CA | 55 HA ) 102.428 108.051 -5.623 0.482 50.000 ( 55 HA | 55 CA | 55 C ) 103.870 108.991 -5.122 0.400 50.000 ( 68 CB | 68 OG | 68 HG ) 103.813 109.497 -5.683 0.492 50.000 ( 75 CZ | 75 NH2 | 75 HH22) 125.125 119.999 5.126 0.400 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.667 120.002 -5.335 0.433 50.000 ( 78 C | 79 N | 79 HN ) 113.122 119.249 -6.127 0.572 50.000 ( 81 HN | 81 N | 81 CA ) 110.728 119.237 -8.508 1.103 50.000 ( 81 CA | 81 CB | 81 HB2 ) 97.446 109.283 -11.837 2.134 50.000 ( 81 CA | 81 CB | 81 CG ) 121.052 116.039 5.014 1.914 250.000 ( 81 HB2 | 81 CB | 81 CG ) 104.027 109.283 -5.256 0.421 50.000 ( 80 C | 81 N | 81 HN ) 126.008 119.249 6.759 0.696 50.000 ( 91 CA | 91 CB | 91 HB ) 102.719 108.278 -5.558 0.471 50.000 ( 98 N | 98 CA | 98 C ) 104.522 111.140 -6.617 3.335 250.000 ( 99 N | 99 CA | 99 HA ) 99.761 108.051 -8.290 1.047 50.000 ( 100 N | 100 CA | 100 C ) 104.469 111.140 -6.670 3.389 250.000 ( 101 N | 101 CA | 101 C ) 105.582 111.140 -5.558 2.352 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.149 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14866 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 25 CA | 25 C | 26 N | 26 CA ) 170.408 180.000 9.592 2.803 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 171.432 180.000 8.568 2.236 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -169.621 180.000 -10.379 3.281 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.768 180.000 6.232 1.183 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) 174.873 180.000 5.127 0.801 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -172.756 180.000 -7.244 1.598 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.534 180.000 -7.466 1.698 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.984 180.000 -6.016 1.102 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.954 180.000 -5.046 0.775 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 173.481 180.000 6.519 1.294 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.204 180.000 6.796 1.407 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -172.569 180.000 -7.431 1.682 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 171.349 180.000 8.651 2.280 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -173.249 180.000 -6.751 1.388 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.433 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.43293 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 4709 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4709 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 159808 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3592.371 grad(E)=2.842 E(BOND)=52.261 E(ANGL)=199.067 | | E(DIHE)=450.606 E(IMPR)=63.446 E(VDW )=-354.291 E(ELEC)=-4042.631 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=34.119 | | 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 | ------------------------------------------------------------------------------- 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 4709 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_18.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= 4709 current= 0 HEAP: maximum use= 2303999 current use= 822672 X-PLOR: total CPU time= 861.9100 s X-PLOR: entry time at 22:45:13 3-Feb-04 X-PLOR: exit time at 22:59:36 3-Feb-04