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: 12-Jan-04 08:26:19 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/at3g01050/valid/c168c2/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:12-Jan-04 08:38:34 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 @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_2.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 218.092 COOR>REMARK E-NOE_restraints: 12.7567 COOR>REMARK E-CDIH_restraints: 0.547223 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.503272E-02 COOR>REMARK RMS-CDIH_restraints: 0.271338 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 9 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:12-Jan-04 08:18:30 created by user: COOR>ATOM 1 HA GLU 1 3.101 -0.238 -1.007 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.531 -1.056 -2.211 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.067000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.669000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.996000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.105000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.749000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.000000 X-PLOR>evaluate ($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= 1604(MAXA= 36000) NBOND= 1610(MAXB= 36000) NTHETA= 2931(MAXT= 36000) NGRP= 109(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= 2252(MAXA= 36000) NBOND= 2042(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1607(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2255(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1613(MAXA= 36000) NBOND= 1616(MAXB= 36000) NTHETA= 2934(MAXT= 36000) NGRP= 112(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= 2261(MAXA= 36000) NBOND= 2048(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 328(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= 1613(MAXA= 36000) NBOND= 1616(MAXB= 36000) NTHETA= 2934(MAXT= 36000) NGRP= 112(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= 2261(MAXA= 36000) NBOND= 2048(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 328(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= 1727(MAXA= 36000) NBOND= 1692(MAXB= 36000) NTHETA= 2972(MAXT= 36000) NGRP= 150(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= 2375(MAXA= 36000) NBOND= 2124(MAXB= 36000) NTHETA= 3188(MAXT= 36000) NGRP= 366(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= 1901(MAXA= 36000) NBOND= 1808(MAXB= 36000) NTHETA= 3030(MAXT= 36000) NGRP= 208(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= 2549(MAXA= 36000) NBOND= 2240(MAXB= 36000) NTHETA= 3246(MAXT= 36000) NGRP= 424(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= 2024(MAXA= 36000) NBOND= 1890(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 249(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= 2672(MAXA= 36000) NBOND= 2322(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 465(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= 2024(MAXA= 36000) NBOND= 1890(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 249(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= 2672(MAXA= 36000) NBOND= 2322(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 465(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= 2129(MAXA= 36000) NBOND= 1960(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 284(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= 2777(MAXA= 36000) NBOND= 2392(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 500(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= 2333(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 352(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= 2981(MAXA= 36000) NBOND= 2528(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 568(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= 2420(MAXA= 36000) NBOND= 2154(MAXB= 36000) NTHETA= 3203(MAXT= 36000) NGRP= 381(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= 3068(MAXA= 36000) NBOND= 2586(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 597(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= 2420(MAXA= 36000) NBOND= 2154(MAXB= 36000) NTHETA= 3203(MAXT= 36000) NGRP= 381(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= 3068(MAXA= 36000) NBOND= 2586(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 597(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= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(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= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2432(MAXA= 36000) NBOND= 2162(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3080(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2432(MAXA= 36000) NBOND= 2162(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3080(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2432(MAXA= 36000) NBOND= 2162(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3080(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2612(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 445(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= 3260(MAXA= 36000) NBOND= 2714(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 661(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= 2774(MAXA= 36000) NBOND= 2390(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 499(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= 3422(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 715(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= 2810(MAXA= 36000) NBOND= 2414(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 511(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= 3458(MAXA= 36000) NBOND= 2846(MAXB= 36000) NTHETA= 3549(MAXT= 36000) NGRP= 727(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= 3032(MAXA= 36000) NBOND= 2562(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3680(MAXA= 36000) NBOND= 2994(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 801(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= 3149(MAXA= 36000) NBOND= 2640(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 624(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= 3797(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3368(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4016(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3437(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 3542(MAXT= 36000) NGRP= 720(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= 4085(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 936(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= 3557(MAXA= 36000) NBOND= 2912(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 760(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= 4205(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 976(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= 3758(MAXA= 36000) NBOND= 3046(MAXB= 36000) NTHETA= 3649(MAXT= 36000) NGRP= 827(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= 4406(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 1043(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 4025(MAXA= 36000) NBOND= 3224(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 916(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= 4673(MAXA= 36000) NBOND= 3656(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4313(MAXA= 36000) NBOND= 3416(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 1012(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= 4961(MAXA= 36000) NBOND= 3848(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1228(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= 4328(MAXA= 36000) NBOND= 3426(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 1017(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= 4976(MAXA= 36000) NBOND= 3858(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1233(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= 4535(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 1086(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= 5183(MAXA= 36000) NBOND= 3996(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 1302(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= 4748(MAXA= 36000) NBOND= 3706(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1157(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= 5396(MAXA= 36000) NBOND= 4138(MAXB= 36000) NTHETA= 4195(MAXT= 36000) NGRP= 1373(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= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(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= 5501(MAXA= 36000) NBOND= 4208(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 1408(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= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(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= 5501(MAXA= 36000) NBOND= 4208(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 1408(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= 4949(MAXA= 36000) NBOND= 3840(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1224(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5597(MAXA= 36000) NBOND= 4272(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1440(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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 4997 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/lytle/at3g01050/valid/c168c2/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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 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 4997 SELRPN: 3 atoms have been selected out of 4997 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 1 atoms have been selected out of 4997 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4997 SELRPN: 2 atoms have been selected out of 4997 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 4997 SELRPN: 2 atoms have been selected out of 4997 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/lytle/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4997 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 4997 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4997 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4997 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4997 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3411 atoms have been selected out of 4997 SELRPN: 3411 atoms have been selected out of 4997 SELRPN: 3411 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4997 SELRPN: 1586 atoms have been selected out of 4997 SELRPN: 1586 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10233 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12406 exclusions, 4145 interactions(1-4) and 8261 GB exclusions NBONDS: found 472231 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9637.723 grad(E)=12.905 E(BOND)=84.385 E(ANGL)=161.473 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=897.178 E(ELEC)=-11500.064 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9725.958 grad(E)=11.489 E(BOND)=89.005 E(ANGL)=168.330 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=888.922 E(ELEC)=-11591.521 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9851.167 grad(E)=10.925 E(BOND)=170.933 E(ANGL)=287.172 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=863.142 E(ELEC)=-11891.719 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10007.252 grad(E)=9.776 E(BOND)=286.764 E(ANGL)=215.738 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=843.619 E(ELEC)=-12072.679 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10077.267 grad(E)=10.115 E(BOND)=510.144 E(ANGL)=170.381 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=821.579 E(ELEC)=-12298.677 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10297.656 grad(E)=9.714 E(BOND)=549.541 E(ANGL)=173.016 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=822.266 E(ELEC)=-12561.785 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10438.679 grad(E)=11.579 E(BOND)=839.050 E(ANGL)=194.925 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=837.691 E(ELEC)=-13029.651 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10783.338 grad(E)=14.260 E(BOND)=721.599 E(ANGL)=255.919 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=886.969 E(ELEC)=-13367.131 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10784.354 grad(E)=13.817 E(BOND)=720.919 E(ANGL)=242.440 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=883.017 E(ELEC)=-13350.035 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11169.224 grad(E)=11.924 E(BOND)=682.631 E(ANGL)=230.039 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=929.646 E(ELEC)=-13730.845 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11169.230 grad(E)=11.904 E(BOND)=682.272 E(ANGL)=229.221 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=929.345 E(ELEC)=-13729.373 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11320.832 grad(E)=10.661 E(BOND)=434.565 E(ANGL)=210.409 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=922.761 E(ELEC)=-13607.871 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11330.018 grad(E)=9.803 E(BOND)=468.642 E(ANGL)=190.009 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=923.610 E(ELEC)=-13631.585 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11397.968 grad(E)=9.238 E(BOND)=382.999 E(ANGL)=173.623 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=921.824 E(ELEC)=-13595.719 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11412.947 grad(E)=9.614 E(BOND)=337.582 E(ANGL)=178.513 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=920.894 E(ELEC)=-13569.241 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11467.676 grad(E)=9.884 E(BOND)=272.413 E(ANGL)=247.285 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=908.742 E(ELEC)=-13615.422 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11469.758 grad(E)=9.548 E(BOND)=280.816 E(ANGL)=227.622 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=910.506 E(ELEC)=-13608.007 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11553.826 grad(E)=9.377 E(BOND)=238.147 E(ANGL)=223.278 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=903.514 E(ELEC)=-13638.070 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11639.065 grad(E)=10.416 E(BOND)=232.964 E(ANGL)=221.906 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=896.029 E(ELEC)=-13709.270 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11852.461 grad(E)=10.564 E(BOND)=338.990 E(ANGL)=198.934 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=866.823 E(ELEC)=-13976.514 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11867.810 grad(E)=11.458 E(BOND)=403.867 E(ANGL)=218.074 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=862.004 E(ELEC)=-14071.061 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472410 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11911.435 grad(E)=11.869 E(BOND)=800.504 E(ANGL)=237.461 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=832.443 E(ELEC)=-14501.147 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11995.815 grad(E)=9.371 E(BOND)=576.901 E(ANGL)=177.290 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=841.549 E(ELEC)=-14310.860 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12037.410 grad(E)=9.136 E(BOND)=506.938 E(ANGL)=174.900 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=839.203 E(ELEC)=-14277.757 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12067.165 grad(E)=9.643 E(BOND)=414.468 E(ANGL)=181.948 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=835.479 E(ELEC)=-14218.365 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12118.500 grad(E)=9.773 E(BOND)=329.381 E(ANGL)=227.324 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=838.495 E(ELEC)=-14233.006 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12123.066 grad(E)=9.336 E(BOND)=343.982 E(ANGL)=205.668 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=837.614 E(ELEC)=-14229.636 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12183.195 grad(E)=9.201 E(BOND)=297.323 E(ANGL)=212.383 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=845.598 E(ELEC)=-14257.804 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0013 ----------------------- | Etotal =-12256.567 grad(E)=10.193 E(BOND)=242.436 E(ANGL)=248.587 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=875.929 E(ELEC)=-14342.824 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-12400.822 grad(E)=10.208 E(BOND)=347.801 E(ANGL)=192.375 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=919.476 E(ELEC)=-14579.779 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12400.836 grad(E)=10.182 E(BOND)=346.106 E(ANGL)=192.229 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=918.936 E(ELEC)=-14577.413 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-12484.398 grad(E)=9.863 E(BOND)=529.891 E(ANGL)=205.262 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=950.399 E(ELEC)=-14889.255 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-12495.704 grad(E)=9.294 E(BOND)=459.262 E(ANGL)=191.725 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=940.472 E(ELEC)=-14806.469 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12540.760 grad(E)=9.115 E(BOND)=432.124 E(ANGL)=183.240 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=941.572 E(ELEC)=-14817.002 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-12546.923 grad(E)=9.402 E(BOND)=428.681 E(ANGL)=185.215 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=942.423 E(ELEC)=-14822.548 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12607.281 grad(E)=9.500 E(BOND)=387.757 E(ANGL)=202.270 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=950.688 E(ELEC)=-14867.302 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12608.971 grad(E)=9.781 E(BOND)=382.047 E(ANGL)=213.274 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=952.567 E(ELEC)=-14876.165 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472801 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12697.315 grad(E)=9.578 E(BOND)=384.506 E(ANGL)=216.173 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=981.267 E(ELEC)=-14998.566 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-12710.410 grad(E)=10.121 E(BOND)=413.176 E(ANGL)=230.914 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=1002.672 E(ELEC)=-15076.478 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12758.409 grad(E)=10.579 E(BOND)=402.088 E(ANGL)=207.616 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=1024.698 E(ELEC)=-15112.117 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4997 X-PLOR> vector do (refx=x) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1916 atoms have been selected out of 4997 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4997 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4997 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4997 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4997 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4997 SELRPN: 0 atoms have been selected out of 4997 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14991 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12406 exclusions, 4145 interactions(1-4) and 8261 GB exclusions NBONDS: found 472931 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 =-12758.409 grad(E)=10.579 E(BOND)=402.088 E(ANGL)=207.616 | | E(DIHE)=696.864 E(IMPR)=9.137 E(VDW )=1024.698 E(ELEC)=-15112.117 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=12.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12724.388 grad(E)=10.508 E(BOND)=397.004 E(ANGL)=204.830 | | E(DIHE)=696.810 E(IMPR)=53.642 E(VDW )=1023.432 E(ELEC)=-15113.361 | | E(HARM)=0.001 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=12.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12759.037 grad(E)=10.561 E(BOND)=401.780 E(ANGL)=207.448 | | E(DIHE)=696.861 E(IMPR)=9.141 E(VDW )=1024.623 E(ELEC)=-15112.191 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=12.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12719.529 grad(E)=10.648 E(BOND)=399.371 E(ANGL)=206.128 | | E(DIHE)=696.835 E(IMPR)=53.609 E(VDW )=1024.027 E(ELEC)=-15112.776 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=12.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12759.176 grad(E)=10.557 E(BOND)=401.712 E(ANGL)=207.411 | | E(DIHE)=696.860 E(IMPR)=9.142 E(VDW )=1024.606 E(ELEC)=-15112.207 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=12.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12717.143 grad(E)=10.717 E(BOND)=400.536 E(ANGL)=206.766 | | E(DIHE)=696.848 E(IMPR)=53.593 E(VDW )=1024.317 E(ELEC)=-15112.492 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.747 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12759.209 grad(E)=10.556 E(BOND)=401.696 E(ANGL)=207.402 | | E(DIHE)=696.860 E(IMPR)=9.142 E(VDW )=1024.602 E(ELEC)=-15112.211 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=12.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12760.397 grad(E)=10.522 E(BOND)=401.115 E(ANGL)=207.083 | | E(DIHE)=696.854 E(IMPR)=9.148 E(VDW )=1024.459 E(ELEC)=-15112.351 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=12.751 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12760.989 grad(E)=10.505 E(BOND)=400.825 E(ANGL)=206.925 | | E(DIHE)=696.851 E(IMPR)=9.152 E(VDW )=1024.388 E(ELEC)=-15112.421 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=12.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.285 grad(E)=10.496 E(BOND)=400.681 E(ANGL)=206.846 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.352 E(ELEC)=-15112.457 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.995 grad(E)=10.721 E(BOND)=400.609 E(ANGL)=206.806 | | E(DIHE)=696.849 E(IMPR)=53.592 E(VDW )=1024.334 E(ELEC)=-15112.474 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.285 grad(E)=10.496 E(BOND)=400.681 E(ANGL)=206.846 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.352 E(ELEC)=-15112.457 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.921 grad(E)=10.723 E(BOND)=400.645 E(ANGL)=206.826 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.343 E(ELEC)=-15112.465 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.285 grad(E)=10.496 E(BOND)=400.681 E(ANGL)=206.846 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.352 E(ELEC)=-15112.457 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.885 grad(E)=10.724 E(BOND)=400.663 E(ANGL)=206.836 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.348 E(ELEC)=-15112.461 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.285 grad(E)=10.496 E(BOND)=400.681 E(ANGL)=206.846 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.352 E(ELEC)=-15112.457 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.304 grad(E)=10.495 E(BOND)=400.672 E(ANGL)=206.841 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.350 E(ELEC)=-15112.459 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.875 grad(E)=10.724 E(BOND)=400.667 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.304 grad(E)=10.495 E(BOND)=400.672 E(ANGL)=206.841 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.350 E(ELEC)=-15112.459 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.305 grad(E)=10.495 E(BOND)=400.671 E(ANGL)=206.840 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.350 E(ELEC)=-15112.459 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.309 grad(E)=10.495 E(BOND)=400.669 E(ANGL)=206.839 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.459 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.311 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.839 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.724 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.311 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.839 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.839 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.724 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.724 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.724 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.724 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14991 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12727.204 grad(E)=10.426 E(BOND)=395.642 E(ANGL)=204.082 | | E(DIHE)=696.795 E(IMPR)=53.662 E(VDW )=1023.078 E(ELEC)=-15113.704 | | E(HARM)=0.001 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=12.716 | | 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= 0.0000 ----------------------- | Etotal =-12717.492 grad(E)=10.707 E(BOND)=400.366 E(ANGL)=206.673 | | E(DIHE)=696.846 E(IMPR)=53.595 E(VDW )=1024.274 E(ELEC)=-15112.533 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=12.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.876 grad(E)=10.725 E(BOND)=400.667 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.875 grad(E)=10.725 E(BOND)=400.667 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.875 grad(E)=10.725 E(BOND)=400.667 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.725 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.725 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.874 grad(E)=10.725 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=53.591 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4997 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4997 atoms have been selected out of 4997 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4997 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31769 7.29487 19.33953 velocity [A/ps] : 0.01085 -0.01966 -0.00174 ang. mom. [amu A/ps] : 67148.84233 86064.96518 94279.07441 kin. ener. [Kcal/mol] : 0.15143 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31769 7.29487 19.33953 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)=-11273.380 E(kin)=1487.932 temperature=99.895 | | Etotal =-12761.312 grad(E)=10.495 E(BOND)=400.668 E(ANGL)=206.838 | | E(DIHE)=696.849 E(IMPR)=9.153 E(VDW )=1024.349 E(ELEC)=-15112.460 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=12.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10975.856 E(kin)=1496.885 temperature=100.496 | | Etotal =-12472.741 grad(E)=14.738 E(BOND)=661.804 E(ANGL)=458.228 | | E(DIHE)=676.184 E(IMPR)=58.630 E(VDW )=770.322 E(ELEC)=-15707.531 | | E(HARM)=596.371 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=9.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10965.415 E(kin)=1452.077 temperature=97.488 | | Etotal =-12417.492 grad(E)=14.068 E(BOND)=603.314 E(ANGL)=387.374 | | E(DIHE)=680.242 E(IMPR)=56.799 E(VDW )=774.549 E(ELEC)=-15456.847 | | E(HARM)=526.229 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=7.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.254 E(kin)=110.098 temperature=7.392 | | Etotal =105.436 grad(E)=1.130 E(BOND)=62.511 E(ANGL)=53.232 | | E(DIHE)=5.643 E(IMPR)=8.897 E(VDW )=81.543 E(ELEC)=192.816 | | E(HARM)=238.836 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=1.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11280.049 E(kin)=1526.595 temperature=102.490 | | Etotal =-12806.644 grad(E)=13.772 E(BOND)=530.898 E(ANGL)=488.504 | | E(DIHE)=662.894 E(IMPR)=93.221 E(VDW )=767.693 E(ELEC)=-16003.145 | | E(HARM)=642.485 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=9.183 | | 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)=-11141.719 E(kin)=1540.642 temperature=103.434 | | Etotal =-12682.362 grad(E)=13.705 E(BOND)=594.388 E(ANGL)=467.428 | | E(DIHE)=668.351 E(IMPR)=78.800 E(VDW )=789.851 E(ELEC)=-15945.799 | | E(HARM)=650.832 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=10.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.937 E(kin)=62.976 temperature=4.228 | | Etotal =90.795 grad(E)=0.759 E(BOND)=50.743 E(ANGL)=28.746 | | E(DIHE)=3.520 E(IMPR)=11.359 E(VDW )=14.477 E(ELEC)=97.597 | | E(HARM)=24.749 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=0.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11053.567 E(kin)=1496.360 temperature=100.461 | | Etotal =-12549.927 grad(E)=13.887 E(BOND)=598.851 E(ANGL)=427.401 | | E(DIHE)=674.296 E(IMPR)=67.800 E(VDW )=782.200 E(ELEC)=-15701.323 | | E(HARM)=588.530 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=9.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.946 E(kin)=100.024 temperature=6.715 | | Etotal =164.983 grad(E)=0.979 E(BOND)=57.106 E(ANGL)=58.585 | | E(DIHE)=7.580 E(IMPR)=15.004 E(VDW )=59.059 E(ELEC)=288.306 | | E(HARM)=180.857 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=1.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11293.510 E(kin)=1537.775 temperature=103.241 | | Etotal =-12831.285 grad(E)=12.905 E(BOND)=586.475 E(ANGL)=401.203 | | E(DIHE)=675.810 E(IMPR)=73.510 E(VDW )=790.567 E(ELEC)=-15965.795 | | E(HARM)=595.109 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=9.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11286.427 E(kin)=1491.767 temperature=100.152 | | Etotal =-12778.194 grad(E)=13.379 E(BOND)=583.357 E(ANGL)=447.670 | | E(DIHE)=668.068 E(IMPR)=90.983 E(VDW )=780.477 E(ELEC)=-15956.090 | | E(HARM)=595.511 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=8.720 | | 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)=10.835 E(kin)=55.327 temperature=3.714 | | Etotal =52.957 grad(E)=0.714 E(BOND)=45.655 E(ANGL)=27.001 | | E(DIHE)=4.201 E(IMPR)=9.716 E(VDW )=7.424 E(ELEC)=43.767 | | E(HARM)=24.433 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=1.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11131.187 E(kin)=1494.829 temperature=100.358 | | Etotal =-12626.016 grad(E)=13.717 E(BOND)=593.686 E(ANGL)=434.157 | | E(DIHE)=672.220 E(IMPR)=75.527 E(VDW )=781.626 E(ELEC)=-15786.245 | | E(HARM)=590.857 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=9.000 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.794 E(kin)=87.720 temperature=5.889 | | Etotal =175.100 grad(E)=0.931 E(BOND)=54.058 E(ANGL)=51.209 | | E(DIHE)=7.267 E(IMPR)=17.349 E(VDW )=48.418 E(ELEC)=265.472 | | E(HARM)=148.378 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=1.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11343.157 E(kin)=1417.860 temperature=95.190 | | Etotal =-12761.017 grad(E)=13.644 E(BOND)=651.161 E(ANGL)=441.447 | | E(DIHE)=676.417 E(IMPR)=62.929 E(VDW )=759.595 E(ELEC)=-15971.521 | | E(HARM)=603.118 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11328.672 E(kin)=1495.482 temperature=100.402 | | Etotal =-12824.154 grad(E)=13.322 E(BOND)=576.506 E(ANGL)=407.730 | | E(DIHE)=676.291 E(IMPR)=68.127 E(VDW )=759.754 E(ELEC)=-15915.734 | | E(HARM)=590.190 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=9.615 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.889 E(kin)=39.240 temperature=2.634 | | Etotal =37.167 grad(E)=0.451 E(BOND)=35.070 E(ANGL)=20.633 | | E(DIHE)=2.912 E(IMPR)=4.667 E(VDW )=19.013 E(ELEC)=33.675 | | E(HARM)=6.675 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11180.558 E(kin)=1494.992 temperature=100.369 | | Etotal =-12675.550 grad(E)=13.619 E(BOND)=589.391 E(ANGL)=427.550 | | E(DIHE)=673.238 E(IMPR)=73.677 E(VDW )=776.158 E(ELEC)=-15818.617 | | E(HARM)=590.690 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=9.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.726 E(kin)=78.461 temperature=5.268 | | Etotal =175.218 grad(E)=0.855 E(BOND)=50.542 E(ANGL)=46.949 | | E(DIHE)=6.696 E(IMPR)=15.538 E(VDW )=44.026 E(ELEC)=237.243 | | E(HARM)=128.542 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=1.636 | | 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] : 9.31915 7.29836 19.33971 velocity [A/ps] : -0.00538 -0.00136 0.01808 ang. mom. [amu A/ps] : 27305.49820 39829.88716 -10491.79605 kin. ener. [Kcal/mol] : 0.10676 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: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4997 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31915 7.29836 19.33971 velocity [A/ps] : 0.03468 0.01409 0.01187 ang. mom. [amu A/ps] :-123472.79746 -19196.25292 44069.17826 kin. ener. [Kcal/mol] : 0.46054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31915 7.29836 19.33971 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)=-10414.281 E(kin)=2949.854 temperature=198.043 | | Etotal =-13364.135 grad(E)=13.492 E(BOND)=651.161 E(ANGL)=441.447 | | E(DIHE)=676.417 E(IMPR)=62.929 E(VDW )=759.595 E(ELEC)=-15971.521 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8510.395 E(kin)=2809.228 temperature=188.602 | | Etotal =-11319.623 grad(E)=23.030 E(BOND)=1231.776 E(ANGL)=857.170 | | E(DIHE)=668.297 E(IMPR)=83.029 E(VDW )=653.483 E(ELEC)=-15850.208 | | E(HARM)=1015.043 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=16.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9237.858 E(kin)=2669.819 temperature=179.243 | | Etotal =-11907.677 grad(E)=20.630 E(BOND)=1006.696 E(ANGL)=697.388 | | E(DIHE)=673.362 E(IMPR)=73.343 E(VDW )=748.606 E(ELEC)=-15943.925 | | E(HARM)=820.214 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=11.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=612.277 E(kin)=192.112 temperature=12.898 | | Etotal =503.643 grad(E)=1.911 E(BOND)=111.627 E(ANGL)=97.038 | | E(DIHE)=2.859 E(IMPR)=7.132 E(VDW )=43.794 E(ELEC)=63.429 | | E(HARM)=376.658 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=1.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8632.822 E(kin)=2971.927 temperature=199.525 | | Etotal =-11604.749 grad(E)=22.592 E(BOND)=1018.462 E(ANGL)=852.815 | | E(DIHE)=658.625 E(IMPR)=87.965 E(VDW )=813.546 E(ELEC)=-16024.143 | | E(HARM)=973.996 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=10.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8574.530 E(kin)=3004.053 temperature=201.682 | | Etotal =-11578.583 grad(E)=21.918 E(BOND)=1073.526 E(ANGL)=809.526 | | E(DIHE)=660.741 E(IMPR)=89.050 E(VDW )=733.995 E(ELEC)=-15918.124 | | E(HARM)=955.813 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=11.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.221 E(kin)=114.914 temperature=7.715 | | Etotal =113.959 grad(E)=1.225 E(BOND)=76.388 E(ANGL)=62.726 | | E(DIHE)=2.138 E(IMPR)=3.416 E(VDW )=47.021 E(ELEC)=82.355 | | E(HARM)=19.360 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=2.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8906.194 E(kin)=2836.936 temperature=190.462 | | Etotal =-11743.130 grad(E)=21.274 E(BOND)=1040.111 E(ANGL)=753.457 | | E(DIHE)=667.052 E(IMPR)=81.196 E(VDW )=741.301 E(ELEC)=-15931.025 | | E(HARM)=888.013 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=11.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=546.088 E(kin)=230.183 temperature=15.454 | | Etotal =400.496 grad(E)=1.730 E(BOND)=101.313 E(ANGL)=99.092 | | E(DIHE)=6.797 E(IMPR)=9.640 E(VDW )=46.020 E(ELEC)=74.627 | | E(HARM)=275.172 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8586.908 E(kin)=3033.153 temperature=203.636 | | Etotal =-11620.061 grad(E)=21.047 E(BOND)=1032.305 E(ANGL)=728.627 | | E(DIHE)=669.967 E(IMPR)=77.178 E(VDW )=714.164 E(ELEC)=-15788.634 | | E(HARM)=925.354 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=16.203 | | 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)=-8628.638 E(kin)=2972.567 temperature=199.568 | | Etotal =-11601.206 grad(E)=21.780 E(BOND)=1069.922 E(ANGL)=796.002 | | E(DIHE)=661.712 E(IMPR)=83.701 E(VDW )=778.839 E(ELEC)=-15918.643 | | E(HARM)=908.243 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=14.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.829 E(kin)=96.656 temperature=6.489 | | Etotal =94.836 grad(E)=0.910 E(BOND)=67.658 E(ANGL)=51.607 | | E(DIHE)=4.016 E(IMPR)=6.260 E(VDW )=36.257 E(ELEC)=75.109 | | E(HARM)=30.908 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=2.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8813.676 E(kin)=2882.146 temperature=193.498 | | Etotal =-11695.822 grad(E)=21.443 E(BOND)=1050.048 E(ANGL)=767.639 | | E(DIHE)=665.272 E(IMPR)=82.031 E(VDW )=753.814 E(ELEC)=-15926.897 | | E(HARM)=894.757 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=12.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=464.821 E(kin)=206.216 temperature=13.845 | | Etotal =338.239 grad(E)=1.526 E(BOND)=92.554 E(ANGL)=88.522 | | E(DIHE)=6.520 E(IMPR)=8.742 E(VDW )=46.510 E(ELEC)=75.016 | | E(HARM)=225.586 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8627.207 E(kin)=2931.950 temperature=196.841 | | Etotal =-11559.157 grad(E)=21.860 E(BOND)=1097.346 E(ANGL)=704.109 | | E(DIHE)=683.129 E(IMPR)=63.965 E(VDW )=813.066 E(ELEC)=-15795.705 | | E(HARM)=855.295 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=14.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8610.117 E(kin)=2984.820 temperature=200.391 | | Etotal =-11594.936 grad(E)=21.821 E(BOND)=1069.205 E(ANGL)=754.063 | | E(DIHE)=675.803 E(IMPR)=73.327 E(VDW )=739.024 E(ELEC)=-15835.282 | | E(HARM)=912.311 E(CDIH)=5.021 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.501 E(kin)=64.944 temperature=4.360 | | Etotal =62.402 grad(E)=0.590 E(BOND)=47.975 E(ANGL)=33.693 | | E(DIHE)=4.469 E(IMPR)=2.800 E(VDW )=35.945 E(ELEC)=27.970 | | E(HARM)=28.253 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8762.786 E(kin)=2907.815 temperature=195.221 | | Etotal =-11670.601 grad(E)=21.537 E(BOND)=1054.837 E(ANGL)=764.245 | | E(DIHE)=667.905 E(IMPR)=79.855 E(VDW )=750.116 E(ELEC)=-15903.993 | | E(HARM)=899.145 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=12.372 | | 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 200 steps ----------------------- | E(kin)+E(total)=412.148 E(kin)=186.881 temperature=12.547 | | Etotal =297.802 grad(E)=1.364 E(BOND)=84.077 E(ANGL)=78.711 | | E(DIHE)=7.594 E(IMPR)=8.572 E(VDW )=44.569 E(ELEC)=77.394 | | E(HARM)=196.021 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=2.438 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31871 7.29764 19.34413 velocity [A/ps] : -0.00859 -0.01768 -0.00706 ang. mom. [amu A/ps] : -63420.77327-123587.98354 90191.95349 kin. ener. [Kcal/mol] : 0.13023 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: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4997 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31871 7.29764 19.34413 velocity [A/ps] : -0.03553 0.01313 -0.01424 ang. mom. [amu A/ps] : 137630.84178 178129.32942 -60142.96945 kin. ener. [Kcal/mol] : 0.48902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31871 7.29764 19.34413 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)=-7860.453 E(kin)=4553.998 temperature=305.740 | | Etotal =-12414.451 grad(E)=21.462 E(BOND)=1097.346 E(ANGL)=704.109 | | E(DIHE)=683.129 E(IMPR)=63.965 E(VDW )=813.066 E(ELEC)=-15795.705 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=14.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5600.982 E(kin)=4301.152 temperature=288.765 | | Etotal =-9902.134 grad(E)=29.082 E(BOND)=1706.740 E(ANGL)=1160.024 | | E(DIHE)=669.806 E(IMPR)=87.437 E(VDW )=660.361 E(ELEC)=-15577.690 | | E(HARM)=1372.367 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=15.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6528.176 E(kin)=4097.161 temperature=275.070 | | Etotal =-10625.337 grad(E)=26.918 E(BOND)=1503.307 E(ANGL)=1029.851 | | E(DIHE)=671.383 E(IMPR)=79.303 E(VDW )=777.132 E(ELEC)=-15773.415 | | E(HARM)=1067.490 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=13.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=761.974 E(kin)=210.931 temperature=14.161 | | Etotal =663.980 grad(E)=1.691 E(BOND)=125.749 E(ANGL)=106.368 | | E(DIHE)=5.871 E(IMPR)=5.455 E(VDW )=84.726 E(ELEC)=108.778 | | E(HARM)=472.526 E(CDIH)=1.515 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 | ------------------------------------------------------------------------------- NBONDS: found 474190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5651.022 E(kin)=4449.230 temperature=298.706 | | Etotal =-10100.252 grad(E)=29.235 E(BOND)=1604.178 E(ANGL)=1209.908 | | E(DIHE)=673.466 E(IMPR)=96.016 E(VDW )=866.858 E(ELEC)=-15816.222 | | E(HARM)=1244.800 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=14.657 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5612.572 E(kin)=4481.663 temperature=300.884 | | Etotal =-10094.235 grad(E)=28.403 E(BOND)=1624.541 E(ANGL)=1166.372 | | E(DIHE)=670.974 E(IMPR)=94.656 E(VDW )=777.056 E(ELEC)=-15700.299 | | E(HARM)=1250.664 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=14.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.118 E(kin)=86.073 temperature=5.779 | | Etotal =86.505 grad(E)=0.742 E(BOND)=54.602 E(ANGL)=54.742 | | E(DIHE)=5.518 E(IMPR)=4.654 E(VDW )=59.525 E(ELEC)=82.703 | | E(HARM)=30.497 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6070.374 E(kin)=4289.412 temperature=287.977 | | Etotal =-10359.786 grad(E)=27.660 E(BOND)=1563.924 E(ANGL)=1098.112 | | E(DIHE)=671.179 E(IMPR)=86.980 E(VDW )=777.094 E(ELEC)=-15736.857 | | E(HARM)=1159.077 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=14.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=707.198 E(kin)=250.820 temperature=16.839 | | Etotal =542.857 grad(E)=1.502 E(BOND)=114.331 E(ANGL)=108.697 | | E(DIHE)=5.701 E(IMPR)=9.199 E(VDW )=73.218 E(ELEC)=103.308 | | E(HARM)=347.122 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=2.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5634.800 E(kin)=4444.447 temperature=298.385 | | Etotal =-10079.248 grad(E)=27.942 E(BOND)=1603.521 E(ANGL)=1134.574 | | E(DIHE)=686.213 E(IMPR)=87.078 E(VDW )=722.041 E(ELEC)=-15593.141 | | E(HARM)=1255.028 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=15.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5685.163 E(kin)=4463.785 temperature=299.684 | | Etotal =-10148.948 grad(E)=28.224 E(BOND)=1607.019 E(ANGL)=1155.914 | | E(DIHE)=678.115 E(IMPR)=96.111 E(VDW )=808.729 E(ELEC)=-15719.387 | | E(HARM)=1203.910 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=13.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.785 E(kin)=88.220 temperature=5.923 | | Etotal =91.157 grad(E)=0.816 E(BOND)=56.600 E(ANGL)=49.623 | | E(DIHE)=5.186 E(IMPR)=5.103 E(VDW )=60.876 E(ELEC)=94.362 | | E(HARM)=21.735 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=1.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5941.971 E(kin)=4347.536 temperature=291.879 | | Etotal =-10289.507 grad(E)=27.848 E(BOND)=1578.289 E(ANGL)=1117.379 | | E(DIHE)=673.491 E(IMPR)=90.023 E(VDW )=787.639 E(ELEC)=-15731.034 | | E(HARM)=1174.021 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=14.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=605.461 E(kin)=226.476 temperature=15.205 | | Etotal =457.286 grad(E)=1.341 E(BOND)=100.970 E(ANGL)=97.159 | | E(DIHE)=6.428 E(IMPR)=9.145 E(VDW )=70.934 E(ELEC)=100.752 | | E(HARM)=284.488 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=2.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5697.205 E(kin)=4526.984 temperature=303.927 | | Etotal =-10224.190 grad(E)=27.800 E(BOND)=1597.440 E(ANGL)=1125.078 | | E(DIHE)=694.388 E(IMPR)=80.706 E(VDW )=794.538 E(ELEC)=-15692.451 | | E(HARM)=1146.023 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=18.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5658.366 E(kin)=4482.077 temperature=300.912 | | Etotal =-10140.443 grad(E)=28.192 E(BOND)=1612.790 E(ANGL)=1138.602 | | E(DIHE)=689.487 E(IMPR)=86.483 E(VDW )=758.664 E(ELEC)=-15714.430 | | E(HARM)=1262.955 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=18.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.544 E(kin)=57.545 temperature=3.863 | | Etotal =62.131 grad(E)=0.450 E(BOND)=42.641 E(ANGL)=36.181 | | E(DIHE)=3.044 E(IMPR)=2.422 E(VDW )=27.964 E(ELEC)=63.448 | | E(HARM)=41.541 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5871.069 E(kin)=4381.172 temperature=294.137 | | Etotal =-10252.241 grad(E)=27.934 E(BOND)=1586.915 E(ANGL)=1122.685 | | E(DIHE)=677.490 E(IMPR)=89.138 E(VDW )=780.395 E(ELEC)=-15726.883 | | E(HARM)=1196.255 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=15.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=538.709 E(kin)=206.617 temperature=13.872 | | Etotal =402.448 grad(E)=1.192 E(BOND)=91.236 E(ANGL)=86.554 | | E(DIHE)=9.016 E(IMPR)=8.157 E(VDW )=64.239 E(ELEC)=93.120 | | E(HARM)=250.228 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31435 7.30019 19.33894 velocity [A/ps] : 0.00577 -0.00633 -0.03985 ang. mom. [amu A/ps] : -69887.46147 -44862.18135 -48239.90517 kin. ener. [Kcal/mol] : 0.49608 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: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4997 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31435 7.30019 19.33894 velocity [A/ps] : 0.04430 0.01449 0.02735 ang. mom. [amu A/ps] : 71001.85288 -26195.08492 30634.89101 kin. ener. [Kcal/mol] : 0.87201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31435 7.30019 19.33894 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)=-5537.350 E(kin)=5832.862 temperature=391.599 | | Etotal =-11370.212 grad(E)=27.374 E(BOND)=1597.440 E(ANGL)=1125.078 | | E(DIHE)=694.388 E(IMPR)=80.706 E(VDW )=794.538 E(ELEC)=-15692.451 | | E(HARM)=0.000 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=18.418 | | 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 474802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2558.197 E(kin)=5747.863 temperature=385.892 | | Etotal =-8306.060 grad(E)=34.227 E(BOND)=2200.963 E(ANGL)=1627.373 | | E(DIHE)=678.405 E(IMPR)=92.212 E(VDW )=602.359 E(ELEC)=-15292.818 | | E(HARM)=1756.271 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=19.731 | | 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)=-3822.561 E(kin)=5469.553 temperature=367.208 | | Etotal =-9292.114 grad(E)=32.081 E(BOND)=1978.068 E(ANGL)=1434.663 | | E(DIHE)=687.798 E(IMPR)=88.478 E(VDW )=748.428 E(ELEC)=-15580.769 | | E(HARM)=1322.955 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=19.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=979.347 E(kin)=222.587 temperature=14.944 | | Etotal =864.247 grad(E)=1.625 E(BOND)=154.138 E(ANGL)=131.599 | | E(DIHE)=6.236 E(IMPR)=4.442 E(VDW )=98.627 E(ELEC)=146.420 | | E(HARM)=591.809 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=2.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2714.199 E(kin)=5849.178 temperature=392.694 | | Etotal =-8563.377 grad(E)=34.510 E(BOND)=2211.616 E(ANGL)=1653.121 | | E(DIHE)=665.760 E(IMPR)=107.037 E(VDW )=812.763 E(ELEC)=-15607.224 | | E(HARM)=1559.012 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=23.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2614.165 E(kin)=5987.393 temperature=401.974 | | Etotal =-8601.558 grad(E)=33.807 E(BOND)=2160.340 E(ANGL)=1578.596 | | E(DIHE)=668.974 E(IMPR)=103.847 E(VDW )=735.742 E(ELEC)=-15431.677 | | E(HARM)=1556.710 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=16.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.080 E(kin)=91.551 temperature=6.146 | | Etotal =127.972 grad(E)=0.617 E(BOND)=51.263 E(ANGL)=60.329 | | E(DIHE)=4.410 E(IMPR)=4.701 E(VDW )=62.335 E(ELEC)=87.272 | | E(HARM)=64.511 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=6.038 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3218.363 E(kin)=5728.473 temperature=384.591 | | Etotal =-8946.836 grad(E)=32.944 E(BOND)=2069.204 E(ANGL)=1506.630 | | E(DIHE)=678.386 E(IMPR)=96.162 E(VDW )=742.085 E(ELEC)=-15506.223 | | E(HARM)=1439.833 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=18.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=921.486 E(kin)=309.843 temperature=20.802 | | Etotal =707.719 grad(E)=1.502 E(BOND)=146.625 E(ANGL)=125.133 | | E(DIHE)=10.852 E(IMPR)=8.942 E(VDW )=82.745 E(ELEC)=141.721 | | E(HARM)=436.875 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2638.906 E(kin)=5921.968 temperature=397.581 | | Etotal =-8560.874 grad(E)=33.399 E(BOND)=2128.350 E(ANGL)=1595.290 | | E(DIHE)=664.960 E(IMPR)=105.596 E(VDW )=725.062 E(ELEC)=-15368.567 | | E(HARM)=1556.961 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=24.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.231 E(kin)=5945.424 temperature=399.156 | | Etotal =-8670.655 grad(E)=33.604 E(BOND)=2136.394 E(ANGL)=1558.483 | | E(DIHE)=664.880 E(IMPR)=104.639 E(VDW )=781.300 E(ELEC)=-15481.749 | | E(HARM)=1533.503 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=22.021 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.028 E(kin)=78.763 temperature=5.288 | | Etotal =90.334 grad(E)=0.650 E(BOND)=45.954 E(ANGL)=51.466 | | E(DIHE)=2.665 E(IMPR)=2.059 E(VDW )=34.879 E(ELEC)=63.487 | | E(HARM)=19.916 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3053.985 E(kin)=5800.790 temperature=389.446 | | Etotal =-8854.775 grad(E)=33.164 E(BOND)=2091.601 E(ANGL)=1523.914 | | E(DIHE)=673.884 E(IMPR)=98.988 E(VDW )=755.157 E(ELEC)=-15498.065 | | E(HARM)=1471.056 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=19.413 | | 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 150 steps ----------------------- | E(kin)+E(total)=787.650 E(kin)=276.639 temperature=18.573 | | Etotal =594.627 grad(E)=1.320 E(BOND)=126.648 E(ANGL)=109.175 | | E(DIHE)=11.019 E(IMPR)=8.408 E(VDW )=72.881 E(ELEC)=121.928 | | E(HARM)=359.614 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2779.748 E(kin)=6090.239 temperature=408.878 | | Etotal =-8869.987 grad(E)=32.851 E(BOND)=2081.628 E(ANGL)=1460.740 | | E(DIHE)=679.994 E(IMPR)=97.291 E(VDW )=799.542 E(ELEC)=-15390.877 | | E(HARM)=1374.207 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2663.855 E(kin)=5986.446 temperature=401.910 | | Etotal =-8650.301 grad(E)=33.672 E(BOND)=2143.137 E(ANGL)=1547.472 | | E(DIHE)=674.629 E(IMPR)=99.165 E(VDW )=733.894 E(ELEC)=-15409.914 | | E(HARM)=1531.997 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=20.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.558 E(kin)=59.524 temperature=3.996 | | Etotal =90.738 grad(E)=0.492 E(BOND)=41.252 E(ANGL)=46.813 | | E(DIHE)=4.127 E(IMPR)=4.656 E(VDW )=36.830 E(ELEC)=50.455 | | E(HARM)=61.311 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=1.555 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2956.453 E(kin)=5847.204 temperature=392.562 | | Etotal =-8803.657 grad(E)=33.291 E(BOND)=2104.485 E(ANGL)=1529.803 | | E(DIHE)=674.070 E(IMPR)=99.032 E(VDW )=749.841 E(ELEC)=-15476.027 | | E(HARM)=1486.291 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=19.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=703.169 E(kin)=254.452 temperature=17.083 | | Etotal =524.484 grad(E)=1.190 E(BOND)=113.812 E(ANGL)=97.935 | | E(DIHE)=9.768 E(IMPR)=7.645 E(VDW )=66.390 E(ELEC)=115.079 | | E(HARM)=314.050 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=4.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31458 7.29775 19.33733 velocity [A/ps] : 0.02776 -0.06792 0.01170 ang. mom. [amu A/ps] :-197284.29479-130508.58977-407548.65215 kin. ener. [Kcal/mol] : 1.64843 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: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4997 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31458 7.29775 19.33733 velocity [A/ps] : -0.05023 0.01114 -0.05746 ang. mom. [amu A/ps] : -29260.00130 269838.48588 152687.84576 kin. ener. [Kcal/mol] : 1.77621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31458 7.29775 19.33733 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)=-2758.298 E(kin)=7485.896 temperature=502.578 | | Etotal =-10244.194 grad(E)=32.419 E(BOND)=2081.628 E(ANGL)=1460.740 | | E(DIHE)=679.994 E(IMPR)=97.291 E(VDW )=799.542 E(ELEC)=-15390.877 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=412.235 E(kin)=7201.988 temperature=483.517 | | Etotal =-6789.752 grad(E)=39.405 E(BOND)=2685.751 E(ANGL)=2020.232 | | E(DIHE)=685.070 E(IMPR)=126.458 E(VDW )=583.800 E(ELEC)=-15026.123 | | E(HARM)=2092.687 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=29.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1025.922 E(kin)=6924.881 temperature=464.913 | | Etotal =-7950.803 grad(E)=36.744 E(BOND)=2484.084 E(ANGL)=1756.194 | | E(DIHE)=684.257 E(IMPR)=105.002 E(VDW )=739.675 E(ELEC)=-15273.606 | | E(HARM)=1520.646 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=23.930 | | 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)=1075.718 E(kin)=241.774 temperature=16.232 | | Etotal =1001.401 grad(E)=1.622 E(BOND)=166.301 E(ANGL)=136.483 | | E(DIHE)=5.690 E(IMPR)=10.801 E(VDW )=108.049 E(ELEC)=129.220 | | E(HARM)=707.264 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=4.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=314.576 E(kin)=7398.018 temperature=496.678 | | Etotal =-7083.441 grad(E)=38.977 E(BOND)=2752.822 E(ANGL)=1939.854 | | E(DIHE)=671.214 E(IMPR)=122.852 E(VDW )=794.910 E(ELEC)=-15229.604 | | E(HARM)=1830.387 E(CDIH)=10.660 E(NCS )=0.000 E(NOE )=23.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=363.005 E(kin)=7467.632 temperature=501.352 | | Etotal =-7104.627 grad(E)=38.619 E(BOND)=2708.378 E(ANGL)=1910.576 | | E(DIHE)=676.070 E(IMPR)=116.505 E(VDW )=696.217 E(ELEC)=-15090.723 | | E(HARM)=1842.146 E(CDIH)=10.457 E(NCS )=0.000 E(NOE )=25.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.232 E(kin)=88.475 temperature=5.940 | | Etotal =111.895 grad(E)=0.558 E(BOND)=58.985 E(ANGL)=53.554 | | E(DIHE)=9.005 E(IMPR)=3.864 E(VDW )=74.784 E(ELEC)=57.963 | | E(HARM)=77.644 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-331.459 E(kin)=7196.256 temperature=483.133 | | Etotal =-7527.715 grad(E)=37.682 E(BOND)=2596.231 E(ANGL)=1833.385 | | E(DIHE)=680.163 E(IMPR)=110.754 E(VDW )=717.946 E(ELEC)=-15182.164 | | E(HARM)=1681.396 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1031.544 E(kin)=326.781 temperature=21.939 | | Etotal =828.653 grad(E)=1.533 E(BOND)=167.764 E(ANGL)=129.253 | | E(DIHE)=8.573 E(IMPR)=9.944 E(VDW )=95.424 E(ELEC)=135.611 | | E(HARM)=528.172 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=4.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=279.176 E(kin)=7453.877 temperature=500.428 | | Etotal =-7174.701 grad(E)=38.474 E(BOND)=2682.943 E(ANGL)=1931.181 | | E(DIHE)=665.812 E(IMPR)=108.673 E(VDW )=692.636 E(ELEC)=-15101.723 | | E(HARM)=1811.828 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=20.487 | | 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)=263.364 E(kin)=7454.231 temperature=500.452 | | Etotal =-7190.867 grad(E)=38.453 E(BOND)=2685.848 E(ANGL)=1888.768 | | E(DIHE)=666.299 E(IMPR)=111.125 E(VDW )=747.737 E(ELEC)=-15135.006 | | E(HARM)=1810.928 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=22.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.313 E(kin)=57.468 temperature=3.858 | | Etotal =55.170 grad(E)=0.356 E(BOND)=45.270 E(ANGL)=40.696 | | E(DIHE)=3.916 E(IMPR)=4.504 E(VDW )=28.671 E(ELEC)=44.588 | | E(HARM)=16.129 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=1.742 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-133.184 E(kin)=7282.248 temperature=488.906 | | Etotal =-7415.432 grad(E)=37.939 E(BOND)=2626.103 E(ANGL)=1851.846 | | E(DIHE)=675.542 E(IMPR)=110.878 E(VDW )=727.876 E(ELEC)=-15166.445 | | E(HARM)=1724.574 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=24.044 | | 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 150 steps ----------------------- | E(kin)+E(total)=887.812 E(kin)=295.094 temperature=19.812 | | Etotal =695.706 grad(E)=1.320 E(BOND)=145.708 E(ANGL)=111.226 | | E(DIHE)=9.840 E(IMPR)=8.527 E(VDW )=80.881 E(ELEC)=115.832 | | E(HARM)=435.652 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=248.628 E(kin)=7459.534 temperature=500.808 | | Etotal =-7210.906 grad(E)=38.239 E(BOND)=2664.011 E(ANGL)=1893.650 | | E(DIHE)=677.703 E(IMPR)=116.160 E(VDW )=724.772 E(ELEC)=-15049.047 | | E(HARM)=1731.489 E(CDIH)=13.935 E(NCS )=0.000 E(NOE )=16.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=254.447 E(kin)=7452.695 temperature=500.349 | | Etotal =-7198.248 grad(E)=38.504 E(BOND)=2677.353 E(ANGL)=1892.942 | | E(DIHE)=670.116 E(IMPR)=111.652 E(VDW )=703.144 E(ELEC)=-15088.092 | | E(HARM)=1800.372 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=24.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.408 E(kin)=36.392 temperature=2.443 | | Etotal =33.641 grad(E)=0.143 E(BOND)=57.908 E(ANGL)=31.066 | | E(DIHE)=3.102 E(IMPR)=1.562 E(VDW )=7.322 E(ELEC)=39.125 | | E(HARM)=27.960 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-36.276 E(kin)=7324.860 temperature=491.767 | | Etotal =-7361.136 grad(E)=38.080 E(BOND)=2638.916 E(ANGL)=1862.120 | | E(DIHE)=674.185 E(IMPR)=111.071 E(VDW )=721.693 E(ELEC)=-15146.857 | | E(HARM)=1743.523 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=24.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=786.997 E(kin)=266.625 temperature=17.900 | | Etotal =610.026 grad(E)=1.171 E(BOND)=131.354 E(ANGL)=99.178 | | E(DIHE)=8.975 E(IMPR)=7.433 E(VDW )=70.953 E(ELEC)=107.687 | | E(HARM)=378.968 E(CDIH)=3.330 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.01552 -0.03511 0.06795 ang. mom. [amu A/ps] : 44176.22185 308713.85916 5896.46558 kin. ener. [Kcal/mol] : 1.81859 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: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4997 SELRPN: 0 atoms have been selected out of 4997 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.00060 -0.05047 0.05487 ang. mom. [amu A/ps] :-140927.83423 173330.76775 -98187.79772 kin. ener. [Kcal/mol] : 1.65964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 12406 exclusions, 4145 interactions(1-4) and 8261 GB exclusions NBONDS: found 475376 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)=-64.067 E(kin)=7522.921 temperature=505.064 | | Etotal =-7586.988 grad(E)=37.777 E(BOND)=2664.011 E(ANGL)=1893.650 | | E(DIHE)=2033.110 E(IMPR)=116.160 E(VDW )=724.772 E(ELEC)=-15049.047 | | E(HARM)=0.000 E(CDIH)=13.935 E(NCS )=0.000 E(NOE )=16.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-419.788 E(kin)=7561.262 temperature=507.638 | | Etotal =-7981.050 grad(E)=36.654 E(BOND)=2407.068 E(ANGL)=2112.841 | | E(DIHE)=1681.843 E(IMPR)=136.026 E(VDW )=533.006 E(ELEC)=-14904.559 | | E(HARM)=0.000 E(CDIH)=15.954 E(NCS )=0.000 E(NOE )=36.770 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-213.725 E(kin)=7491.356 temperature=502.945 | | Etotal =-7705.081 grad(E)=37.038 E(BOND)=2502.068 E(ANGL)=2052.969 | | E(DIHE)=1816.183 E(IMPR)=126.371 E(VDW )=713.110 E(ELEC)=-14960.374 | | E(HARM)=0.000 E(CDIH)=13.875 E(NCS )=0.000 E(NOE )=30.716 | | 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 50 steps ----------------------- | E(kin)+E(total)=86.678 E(kin)=89.559 temperature=6.013 | | Etotal =132.261 grad(E)=0.234 E(BOND)=70.269 E(ANGL)=67.979 | | E(DIHE)=99.239 E(IMPR)=10.022 E(VDW )=131.346 E(ELEC)=95.049 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=5.694 | | 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 475410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1006.303 E(kin)=7506.935 temperature=503.991 | | Etotal =-8513.238 grad(E)=36.076 E(BOND)=2344.496 E(ANGL)=2171.394 | | E(DIHE)=1613.971 E(IMPR)=171.695 E(VDW )=659.790 E(ELEC)=-15536.853 | | E(HARM)=0.000 E(CDIH)=19.185 E(NCS )=0.000 E(NOE )=43.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-755.502 E(kin)=7518.580 temperature=504.772 | | Etotal =-8274.082 grad(E)=36.316 E(BOND)=2413.203 E(ANGL)=2142.553 | | E(DIHE)=1627.349 E(IMPR)=156.766 E(VDW )=579.727 E(ELEC)=-15252.545 | | E(HARM)=0.000 E(CDIH)=15.978 E(NCS )=0.000 E(NOE )=42.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.507 E(kin)=67.345 temperature=4.521 | | Etotal =160.962 grad(E)=0.378 E(BOND)=72.492 E(ANGL)=58.500 | | E(DIHE)=24.242 E(IMPR)=11.011 E(VDW )=38.668 E(ELEC)=184.417 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=6.803 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-484.614 E(kin)=7504.968 temperature=503.859 | | Etotal =-7989.582 grad(E)=36.677 E(BOND)=2457.636 E(ANGL)=2097.761 | | E(DIHE)=1721.766 E(IMPR)=141.568 E(VDW )=646.419 E(ELEC)=-15106.460 | | E(HARM)=0.000 E(CDIH)=14.927 E(NCS )=0.000 E(NOE )=36.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=300.840 E(kin)=80.395 temperature=5.397 | | Etotal =320.377 grad(E)=0.479 E(BOND)=84.087 E(ANGL)=77.640 | | E(DIHE)=118.881 E(IMPR)=18.488 E(VDW )=117.564 E(ELEC)=207.034 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=8.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1279.814 E(kin)=7544.272 temperature=506.497 | | Etotal =-8824.086 grad(E)=36.017 E(BOND)=2308.489 E(ANGL)=2088.340 | | E(DIHE)=1549.290 E(IMPR)=164.698 E(VDW )=729.552 E(ELEC)=-15715.982 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=42.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1159.062 E(kin)=7482.720 temperature=502.365 | | Etotal =-8641.782 grad(E)=35.897 E(BOND)=2375.450 E(ANGL)=2130.992 | | E(DIHE)=1566.624 E(IMPR)=163.535 E(VDW )=664.084 E(ELEC)=-15599.997 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=42.597 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.303 E(kin)=60.770 temperature=4.080 | | Etotal =93.745 grad(E)=0.323 E(BOND)=61.347 E(ANGL)=39.449 | | E(DIHE)=16.464 E(IMPR)=5.842 E(VDW )=43.323 E(ELEC)=79.938 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=4.339 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-709.430 E(kin)=7497.552 temperature=503.361 | | Etotal =-8206.982 grad(E)=36.417 E(BOND)=2430.240 E(ANGL)=2108.838 | | E(DIHE)=1670.052 E(IMPR)=148.890 E(VDW )=652.307 E(ELEC)=-15270.972 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=38.733 | | 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 150 steps ----------------------- | E(kin)+E(total)=404.056 E(kin)=75.166 temperature=5.046 | | Etotal =407.287 grad(E)=0.568 E(BOND)=86.425 E(ANGL)=69.158 | | E(DIHE)=121.905 E(IMPR)=18.614 E(VDW )=99.545 E(ELEC)=291.263 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1528.140 E(kin)=7435.509 temperature=499.195 | | Etotal =-8963.649 grad(E)=35.352 E(BOND)=2310.561 E(ANGL)=2161.085 | | E(DIHE)=1533.600 E(IMPR)=163.542 E(VDW )=800.167 E(ELEC)=-15985.143 | | E(HARM)=0.000 E(CDIH)=16.287 E(NCS )=0.000 E(NOE )=36.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1430.627 E(kin)=7474.357 temperature=501.803 | | Etotal =-8904.984 grad(E)=35.617 E(BOND)=2352.034 E(ANGL)=2134.767 | | E(DIHE)=1535.012 E(IMPR)=171.777 E(VDW )=706.277 E(ELEC)=-15862.452 | | E(HARM)=0.000 E(CDIH)=13.887 E(NCS )=0.000 E(NOE )=43.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.923 E(kin)=66.984 temperature=4.497 | | Etotal =92.601 grad(E)=0.372 E(BOND)=64.508 E(ANGL)=39.598 | | E(DIHE)=8.428 E(IMPR)=7.548 E(VDW )=32.834 E(ELEC)=62.702 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=8.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-889.729 E(kin)=7491.753 temperature=502.971 | | Etotal =-8381.482 grad(E)=36.217 E(BOND)=2410.689 E(ANGL)=2115.320 | | E(DIHE)=1636.292 E(IMPR)=154.612 E(VDW )=665.800 E(ELEC)=-15418.842 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=39.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=470.503 E(kin)=73.892 temperature=4.961 | | Etotal =466.805 grad(E)=0.630 E(BOND)=88.256 E(ANGL)=64.071 | | E(DIHE)=120.758 E(IMPR)=19.295 E(VDW )=90.816 E(ELEC)=360.839 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=8.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1669.607 E(kin)=7551.021 temperature=506.950 | | Etotal =-9220.629 grad(E)=35.293 E(BOND)=2340.991 E(ANGL)=2082.875 | | E(DIHE)=1548.414 E(IMPR)=160.323 E(VDW )=741.999 E(ELEC)=-16149.751 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=45.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1562.356 E(kin)=7468.772 temperature=501.428 | | Etotal =-9031.128 grad(E)=35.475 E(BOND)=2333.315 E(ANGL)=2148.938 | | E(DIHE)=1553.849 E(IMPR)=172.706 E(VDW )=754.103 E(ELEC)=-16050.498 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=40.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.030 E(kin)=57.655 temperature=3.871 | | Etotal =79.161 grad(E)=0.237 E(BOND)=59.915 E(ANGL)=36.293 | | E(DIHE)=14.669 E(IMPR)=7.997 E(VDW )=29.299 E(ELEC)=35.169 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=3.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1024.255 E(kin)=7487.157 temperature=502.663 | | Etotal =-8511.412 grad(E)=36.068 E(BOND)=2395.214 E(ANGL)=2122.044 | | E(DIHE)=1619.803 E(IMPR)=158.231 E(VDW )=683.460 E(ELEC)=-15545.173 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=40.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=499.823 E(kin)=71.536 temperature=4.803 | | Etotal =493.057 grad(E)=0.645 E(BOND)=88.922 E(ANGL)=61.060 | | E(DIHE)=113.122 E(IMPR)=19.053 E(VDW )=89.539 E(ELEC)=410.182 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1855.951 E(kin)=7386.262 temperature=495.889 | | Etotal =-9242.213 grad(E)=35.325 E(BOND)=2356.021 E(ANGL)=2136.767 | | E(DIHE)=1517.445 E(IMPR)=182.221 E(VDW )=763.398 E(ELEC)=-16251.160 | | E(HARM)=0.000 E(CDIH)=8.700 E(NCS )=0.000 E(NOE )=44.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.415 E(kin)=7466.246 temperature=501.259 | | Etotal =-9284.661 grad(E)=35.115 E(BOND)=2301.894 E(ANGL)=2110.500 | | E(DIHE)=1526.636 E(IMPR)=172.252 E(VDW )=766.562 E(ELEC)=-16219.468 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=44.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.648 E(kin)=56.196 temperature=3.773 | | Etotal =67.416 grad(E)=0.289 E(BOND)=59.769 E(ANGL)=40.373 | | E(DIHE)=11.887 E(IMPR)=5.185 E(VDW )=9.365 E(ELEC)=36.187 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1156.615 E(kin)=7483.672 temperature=502.429 | | Etotal =-8640.286 grad(E)=35.910 E(BOND)=2379.661 E(ANGL)=2120.120 | | E(DIHE)=1604.275 E(IMPR)=160.568 E(VDW )=697.311 E(ELEC)=-15657.556 | | E(HARM)=0.000 E(CDIH)=14.531 E(NCS )=0.000 E(NOE )=40.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=544.422 E(kin)=69.653 temperature=4.676 | | Etotal =535.153 grad(E)=0.698 E(BOND)=91.620 E(ANGL)=58.285 | | E(DIHE)=109.055 E(IMPR)=18.284 E(VDW )=87.492 E(ELEC)=451.193 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=7.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1940.727 E(kin)=7481.015 temperature=502.250 | | Etotal =-9421.742 grad(E)=35.057 E(BOND)=2369.852 E(ANGL)=2081.750 | | E(DIHE)=1523.064 E(IMPR)=180.741 E(VDW )=776.336 E(ELEC)=-16412.743 | | E(HARM)=0.000 E(CDIH)=17.293 E(NCS )=0.000 E(NOE )=41.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1873.426 E(kin)=7459.470 temperature=500.804 | | Etotal =-9332.896 grad(E)=35.172 E(BOND)=2299.313 E(ANGL)=2127.877 | | E(DIHE)=1529.343 E(IMPR)=174.757 E(VDW )=747.357 E(ELEC)=-16264.239 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=39.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.179 E(kin)=43.877 temperature=2.946 | | Etotal =59.153 grad(E)=0.164 E(BOND)=56.490 E(ANGL)=30.304 | | E(DIHE)=11.423 E(IMPR)=6.114 E(VDW )=26.524 E(ELEC)=68.294 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1259.016 E(kin)=7480.214 temperature=502.197 | | Etotal =-8739.231 grad(E)=35.804 E(BOND)=2368.182 E(ANGL)=2121.228 | | E(DIHE)=1593.571 E(IMPR)=162.595 E(VDW )=704.460 E(ELEC)=-15744.225 | | E(HARM)=0.000 E(CDIH)=14.361 E(NCS )=0.000 E(NOE )=40.597 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=563.185 E(kin)=67.121 temperature=4.506 | | Etotal =552.011 grad(E)=0.699 E(BOND)=91.877 E(ANGL)=55.231 | | E(DIHE)=104.404 E(IMPR)=17.792 E(VDW )=83.477 E(ELEC)=469.285 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=7.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 513412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2058.658 E(kin)=7465.210 temperature=501.189 | | Etotal =-9523.869 grad(E)=34.611 E(BOND)=2282.178 E(ANGL)=2087.583 | | E(DIHE)=1505.668 E(IMPR)=178.388 E(VDW )=718.141 E(ELEC)=-16337.149 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=30.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2021.970 E(kin)=7461.107 temperature=500.914 | | Etotal =-9483.077 grad(E)=34.966 E(BOND)=2275.423 E(ANGL)=2114.496 | | E(DIHE)=1518.967 E(IMPR)=186.483 E(VDW )=737.283 E(ELEC)=-16370.386 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=39.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.234 E(kin)=42.655 temperature=2.864 | | Etotal =51.234 grad(E)=0.161 E(BOND)=39.860 E(ANGL)=38.417 | | E(DIHE)=7.239 E(IMPR)=3.717 E(VDW )=20.704 E(ELEC)=35.666 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=5.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1354.385 E(kin)=7477.826 temperature=502.036 | | Etotal =-8832.211 grad(E)=35.699 E(BOND)=2356.587 E(ANGL)=2120.387 | | E(DIHE)=1584.245 E(IMPR)=165.581 E(VDW )=708.563 E(ELEC)=-15822.495 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=40.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=584.321 E(kin)=64.880 temperature=4.356 | | Etotal =572.252 grad(E)=0.712 E(BOND)=92.336 E(ANGL)=53.465 | | E(DIHE)=100.762 E(IMPR)=18.469 E(VDW )=79.176 E(ELEC)=485.533 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=7.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2162.420 E(kin)=7521.663 temperature=504.979 | | Etotal =-9684.083 grad(E)=34.441 E(BOND)=2271.645 E(ANGL)=2028.515 | | E(DIHE)=1508.037 E(IMPR)=172.161 E(VDW )=735.103 E(ELEC)=-16462.432 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=48.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.410 E(kin)=7461.721 temperature=500.955 | | Etotal =-9585.131 grad(E)=34.866 E(BOND)=2266.830 E(ANGL)=2073.225 | | E(DIHE)=1504.638 E(IMPR)=179.423 E(VDW )=692.955 E(ELEC)=-16351.865 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=36.283 | | 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)=49.031 E(kin)=44.602 temperature=2.994 | | Etotal =61.051 grad(E)=0.252 E(BOND)=57.469 E(ANGL)=39.994 | | E(DIHE)=12.061 E(IMPR)=10.976 E(VDW )=35.138 E(ELEC)=55.253 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1439.833 E(kin)=7476.037 temperature=501.916 | | Etotal =-8915.869 grad(E)=35.607 E(BOND)=2346.614 E(ANGL)=2115.146 | | E(DIHE)=1575.400 E(IMPR)=167.119 E(VDW )=706.829 E(ELEC)=-15881.314 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=40.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=601.807 E(kin)=63.153 temperature=4.240 | | Etotal =589.483 grad(E)=0.726 E(BOND)=93.495 E(ANGL)=54.206 | | E(DIHE)=98.320 E(IMPR)=18.317 E(VDW )=75.720 E(ELEC)=487.407 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2294.950 E(kin)=7521.777 temperature=504.987 | | Etotal =-9816.727 grad(E)=34.362 E(BOND)=2244.693 E(ANGL)=2046.626 | | E(DIHE)=1525.814 E(IMPR)=162.297 E(VDW )=740.227 E(ELEC)=-16603.599 | | E(HARM)=0.000 E(CDIH)=22.835 E(NCS )=0.000 E(NOE )=44.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.137 E(kin)=7464.168 temperature=501.119 | | Etotal =-9705.305 grad(E)=34.691 E(BOND)=2255.188 E(ANGL)=2069.821 | | E(DIHE)=1522.187 E(IMPR)=167.337 E(VDW )=738.528 E(ELEC)=-16520.416 | | E(HARM)=0.000 E(CDIH)=15.273 E(NCS )=0.000 E(NOE )=46.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.590 E(kin)=42.321 temperature=2.841 | | Etotal =71.715 grad(E)=0.215 E(BOND)=49.647 E(ANGL)=31.785 | | E(DIHE)=10.218 E(IMPR)=6.739 E(VDW )=33.520 E(ELEC)=61.799 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=5.306 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1519.963 E(kin)=7474.850 temperature=501.836 | | Etotal =-8994.813 grad(E)=35.515 E(BOND)=2337.472 E(ANGL)=2110.614 | | E(DIHE)=1570.079 E(IMPR)=167.141 E(VDW )=709.999 E(ELEC)=-15945.224 | | E(HARM)=0.000 E(CDIH)=14.428 E(NCS )=0.000 E(NOE )=40.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=619.785 E(kin)=61.492 temperature=4.128 | | Etotal =607.737 grad(E)=0.744 E(BOND)=94.159 E(ANGL)=54.133 | | E(DIHE)=94.686 E(IMPR)=17.508 E(VDW )=73.232 E(ELEC)=500.951 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=7.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2283.938 E(kin)=7411.786 temperature=497.603 | | Etotal =-9695.725 grad(E)=34.558 E(BOND)=2311.528 E(ANGL)=2042.550 | | E(DIHE)=1500.150 E(IMPR)=156.380 E(VDW )=704.401 E(ELEC)=-16466.485 | | E(HARM)=0.000 E(CDIH)=21.273 E(NCS )=0.000 E(NOE )=34.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.315 E(kin)=7443.936 temperature=499.761 | | Etotal =-9750.252 grad(E)=34.556 E(BOND)=2237.043 E(ANGL)=2053.282 | | E(DIHE)=1519.763 E(IMPR)=162.688 E(VDW )=735.246 E(ELEC)=-16515.841 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=40.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.392 E(kin)=46.657 temperature=3.132 | | Etotal =49.541 grad(E)=0.277 E(BOND)=63.020 E(ANGL)=38.812 | | E(DIHE)=8.253 E(IMPR)=6.342 E(VDW )=23.818 E(ELEC)=53.864 | | E(HARM)=0.000 E(CDIH)=5.426 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 550 steps ----------------------------- | E(kin)+E(total)=-1591.450 E(kin)=7472.039 temperature=501.648 | | Etotal =-9063.489 grad(E)=35.428 E(BOND)=2328.342 E(ANGL)=2105.402 | | E(DIHE)=1565.505 E(IMPR)=166.736 E(VDW )=712.294 E(ELEC)=-15997.098 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=40.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=632.735 E(kin)=60.946 temperature=4.092 | | Etotal =618.995 grad(E)=0.766 E(BOND)=96.200 E(ANGL)=55.431 | | E(DIHE)=91.465 E(IMPR)=16.851 E(VDW )=70.567 E(ELEC)=505.283 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=7.136 | | 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 550022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2306.918 E(kin)=7527.594 temperature=505.378 | | Etotal =-9834.512 grad(E)=34.193 E(BOND)=2257.226 E(ANGL)=2026.228 | | E(DIHE)=1505.543 E(IMPR)=166.468 E(VDW )=669.064 E(ELEC)=-16509.373 | | E(HARM)=0.000 E(CDIH)=17.603 E(NCS )=0.000 E(NOE )=32.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.243 E(kin)=7453.352 temperature=500.393 | | Etotal =-9708.594 grad(E)=34.580 E(BOND)=2245.254 E(ANGL)=2087.315 | | E(DIHE)=1512.669 E(IMPR)=163.613 E(VDW )=650.238 E(ELEC)=-16424.997 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=40.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.933 E(kin)=46.828 temperature=3.144 | | Etotal =53.455 grad(E)=0.324 E(BOND)=56.443 E(ANGL)=37.064 | | E(DIHE)=8.606 E(IMPR)=7.409 E(VDW )=25.316 E(ELEC)=43.288 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=4.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1646.766 E(kin)=7470.482 temperature=501.543 | | Etotal =-9117.248 grad(E)=35.357 E(BOND)=2321.418 E(ANGL)=2103.895 | | E(DIHE)=1561.102 E(IMPR)=166.476 E(VDW )=707.123 E(ELEC)=-16032.757 | | E(HARM)=0.000 E(CDIH)=14.853 E(NCS )=0.000 E(NOE )=40.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=632.992 E(kin)=60.119 temperature=4.036 | | Etotal =619.074 grad(E)=0.775 E(BOND)=96.313 E(ANGL)=54.369 | | E(DIHE)=88.815 E(IMPR)=16.297 E(VDW )=70.088 E(ELEC)=498.174 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2445.672 E(kin)=7406.064 temperature=497.218 | | Etotal =-9851.737 grad(E)=34.612 E(BOND)=2275.433 E(ANGL)=2115.294 | | E(DIHE)=1500.244 E(IMPR)=166.896 E(VDW )=755.060 E(ELEC)=-16719.107 | | E(HARM)=0.000 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=37.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2439.285 E(kin)=7462.476 temperature=501.006 | | Etotal =-9901.761 grad(E)=34.385 E(BOND)=2227.226 E(ANGL)=2082.897 | | E(DIHE)=1514.242 E(IMPR)=166.661 E(VDW )=682.411 E(ELEC)=-16628.665 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=37.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.878 E(kin)=51.574 temperature=3.462 | | Etotal =69.900 grad(E)=0.292 E(BOND)=43.176 E(ANGL)=33.904 | | E(DIHE)=6.935 E(IMPR)=3.732 E(VDW )=50.929 E(ELEC)=77.635 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1707.729 E(kin)=7469.866 temperature=501.502 | | Etotal =-9177.595 grad(E)=35.283 E(BOND)=2314.172 E(ANGL)=2102.279 | | E(DIHE)=1557.497 E(IMPR)=166.490 E(VDW )=705.222 E(ELEC)=-16078.596 | | E(HARM)=0.000 E(CDIH)=14.956 E(NCS )=0.000 E(NOE )=40.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=644.050 E(kin)=59.544 temperature=3.998 | | Etotal =630.753 grad(E)=0.793 E(BOND)=96.623 E(ANGL)=53.370 | | E(DIHE)=86.261 E(IMPR)=15.692 E(VDW )=69.118 E(ELEC)=504.743 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2588.469 E(kin)=7470.831 temperature=501.567 | | Etotal =-10059.300 grad(E)=34.338 E(BOND)=2184.626 E(ANGL)=2074.002 | | E(DIHE)=1491.415 E(IMPR)=160.451 E(VDW )=692.132 E(ELEC)=-16696.246 | | E(HARM)=0.000 E(CDIH)=13.242 E(NCS )=0.000 E(NOE )=21.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.076 E(kin)=7466.825 temperature=501.298 | | Etotal =-9984.902 grad(E)=34.272 E(BOND)=2216.209 E(ANGL)=2075.555 | | E(DIHE)=1514.397 E(IMPR)=175.497 E(VDW )=737.532 E(ELEC)=-16750.540 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=34.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.841 E(kin)=40.646 temperature=2.729 | | Etotal =59.124 grad(E)=0.224 E(BOND)=47.978 E(ANGL)=34.778 | | E(DIHE)=14.064 E(IMPR)=7.754 E(VDW )=23.736 E(ELEC)=36.327 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=6.082 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1765.611 E(kin)=7469.649 temperature=501.487 | | Etotal =-9235.260 grad(E)=35.210 E(BOND)=2307.175 E(ANGL)=2100.370 | | E(DIHE)=1554.418 E(IMPR)=167.133 E(VDW )=707.530 E(ELEC)=-16126.592 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=654.886 E(kin)=58.402 temperature=3.921 | | Etotal =642.580 grad(E)=0.809 E(BOND)=97.314 E(ANGL)=52.713 | | E(DIHE)=83.945 E(IMPR)=15.438 E(VDW )=67.421 E(ELEC)=516.342 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2436.228 E(kin)=7404.020 temperature=497.081 | | Etotal =-9840.248 grad(E)=34.591 E(BOND)=2208.476 E(ANGL)=2087.864 | | E(DIHE)=1479.461 E(IMPR)=166.252 E(VDW )=706.819 E(ELEC)=-16540.892 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=41.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.958 E(kin)=7427.136 temperature=498.633 | | Etotal =-9975.093 grad(E)=34.271 E(BOND)=2208.666 E(ANGL)=2044.712 | | E(DIHE)=1492.655 E(IMPR)=165.356 E(VDW )=712.847 E(ELEC)=-16652.738 | | E(HARM)=0.000 E(CDIH)=16.980 E(NCS )=0.000 E(NOE )=36.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.354 E(kin)=47.295 temperature=3.175 | | Etotal =85.253 grad(E)=0.202 E(BOND)=45.809 E(ANGL)=35.610 | | E(DIHE)=9.758 E(IMPR)=5.494 E(VDW )=24.873 E(ELEC)=53.945 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=7.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1817.767 E(kin)=7466.815 temperature=501.297 | | Etotal =-9284.582 grad(E)=35.148 E(BOND)=2300.608 E(ANGL)=2096.660 | | E(DIHE)=1550.301 E(IMPR)=167.015 E(VDW )=707.884 E(ELEC)=-16161.668 | | E(HARM)=0.000 E(CDIH)=14.913 E(NCS )=0.000 E(NOE )=39.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=662.309 E(kin)=58.694 temperature=3.941 | | Etotal =648.015 grad(E)=0.818 E(BOND)=97.890 E(ANGL)=53.579 | | E(DIHE)=82.588 E(IMPR)=14.988 E(VDW )=65.464 E(ELEC)=515.998 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=7.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2516.017 E(kin)=7468.914 temperature=501.438 | | Etotal =-9984.931 grad(E)=34.104 E(BOND)=2169.899 E(ANGL)=2113.347 | | E(DIHE)=1491.767 E(IMPR)=183.530 E(VDW )=568.295 E(ELEC)=-16567.373 | | E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=43.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2525.113 E(kin)=7457.663 temperature=500.683 | | Etotal =-9982.776 grad(E)=34.339 E(BOND)=2211.127 E(ANGL)=2082.126 | | E(DIHE)=1484.282 E(IMPR)=179.504 E(VDW )=594.629 E(ELEC)=-16595.380 | | E(HARM)=0.000 E(CDIH)=16.083 E(NCS )=0.000 E(NOE )=44.853 | | 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)=50.327 E(kin)=59.451 temperature=3.991 | | Etotal =64.211 grad(E)=0.236 E(BOND)=44.943 E(ANGL)=34.742 | | E(DIHE)=10.577 E(IMPR)=4.722 E(VDW )=35.349 E(ELEC)=42.652 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1861.976 E(kin)=7466.243 temperature=501.259 | | Etotal =-9328.219 grad(E)=35.097 E(BOND)=2295.015 E(ANGL)=2095.751 | | E(DIHE)=1546.175 E(IMPR)=167.795 E(VDW )=700.806 E(ELEC)=-16188.775 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=40.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=663.861 E(kin)=58.784 temperature=3.947 | | Etotal =650.000 grad(E)=0.818 E(BOND)=97.872 E(ANGL)=52.717 | | E(DIHE)=81.589 E(IMPR)=14.871 E(VDW )=69.623 E(ELEC)=510.636 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=7.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2581.025 E(kin)=7509.631 temperature=504.172 | | Etotal =-10090.657 grad(E)=33.883 E(BOND)=2163.087 E(ANGL)=2037.723 | | E(DIHE)=1456.730 E(IMPR)=143.745 E(VDW )=641.399 E(ELEC)=-16586.664 | | E(HARM)=0.000 E(CDIH)=15.868 E(NCS )=0.000 E(NOE )=37.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2523.830 E(kin)=7456.825 temperature=500.626 | | Etotal =-9980.655 grad(E)=34.324 E(BOND)=2208.508 E(ANGL)=2107.400 | | E(DIHE)=1478.237 E(IMPR)=167.980 E(VDW )=659.317 E(ELEC)=-16656.912 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=41.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.584 E(kin)=37.718 temperature=2.532 | | Etotal =48.289 grad(E)=0.241 E(BOND)=49.212 E(ANGL)=51.129 | | E(DIHE)=11.380 E(IMPR)=10.215 E(VDW )=28.946 E(ELEC)=68.588 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1900.909 E(kin)=7465.689 temperature=501.221 | | Etotal =-9366.598 grad(E)=35.052 E(BOND)=2289.926 E(ANGL)=2096.437 | | E(DIHE)=1542.178 E(IMPR)=167.806 E(VDW )=698.365 E(ELEC)=-16216.313 | | E(HARM)=0.000 E(CDIH)=14.915 E(NCS )=0.000 E(NOE )=40.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=662.625 E(kin)=57.800 temperature=3.880 | | Etotal =649.115 grad(E)=0.816 E(BOND)=97.838 E(ANGL)=52.697 | | E(DIHE)=80.798 E(IMPR)=14.638 E(VDW )=68.606 E(ELEC)=507.760 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=6.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2554.149 E(kin)=7474.017 temperature=501.781 | | Etotal =-10028.166 grad(E)=33.914 E(BOND)=2151.999 E(ANGL)=2090.013 | | E(DIHE)=1467.641 E(IMPR)=174.997 E(VDW )=627.728 E(ELEC)=-16589.232 | | E(HARM)=0.000 E(CDIH)=18.157 E(NCS )=0.000 E(NOE )=30.530 | | 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)=-2566.135 E(kin)=7442.463 temperature=499.662 | | Etotal =-10008.599 grad(E)=34.342 E(BOND)=2205.285 E(ANGL)=2050.097 | | E(DIHE)=1470.721 E(IMPR)=162.517 E(VDW )=558.190 E(ELEC)=-16504.983 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=33.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.671 E(kin)=37.788 temperature=2.537 | | Etotal =42.883 grad(E)=0.254 E(BOND)=41.672 E(ANGL)=30.238 | | E(DIHE)=7.077 E(IMPR)=10.377 E(VDW )=46.948 E(ELEC)=69.496 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1937.866 E(kin)=7464.398 temperature=501.135 | | Etotal =-9402.264 grad(E)=35.012 E(BOND)=2285.224 E(ANGL)=2093.862 | | E(DIHE)=1538.209 E(IMPR)=167.512 E(VDW )=690.578 E(ELEC)=-16232.350 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=39.736 | | 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 900 steps ----------------------- | E(kin)+E(total)=661.762 E(kin)=57.121 temperature=3.835 | | Etotal =647.819 grad(E)=0.812 E(BOND)=97.533 E(ANGL)=52.784 | | E(DIHE)=80.227 E(IMPR)=14.485 E(VDW )=74.825 E(ELEC)=498.134 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2573.235 E(kin)=7378.019 temperature=495.336 | | Etotal =-9951.254 grad(E)=34.662 E(BOND)=2200.752 E(ANGL)=2064.711 | | E(DIHE)=1502.377 E(IMPR)=169.652 E(VDW )=583.654 E(ELEC)=-16526.273 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=42.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.867 E(kin)=7449.930 temperature=500.164 | | Etotal =-10026.797 grad(E)=34.304 E(BOND)=2201.829 E(ANGL)=2063.669 | | E(DIHE)=1492.078 E(IMPR)=176.592 E(VDW )=610.594 E(ELEC)=-16620.383 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=34.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.279 E(kin)=40.094 temperature=2.692 | | Etotal =47.474 grad(E)=0.248 E(BOND)=45.167 E(ANGL)=39.124 | | E(DIHE)=13.351 E(IMPR)=3.613 E(VDW )=21.635 E(ELEC)=55.656 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1971.498 E(kin)=7463.637 temperature=501.084 | | Etotal =-9435.135 grad(E)=34.975 E(BOND)=2280.835 E(ANGL)=2092.273 | | E(DIHE)=1535.781 E(IMPR)=167.990 E(VDW )=686.368 E(ELEC)=-16252.773 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=39.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=659.764 E(kin)=56.446 temperature=3.790 | | Etotal =645.871 grad(E)=0.808 E(BOND)=97.295 E(ANGL)=52.588 | | E(DIHE)=78.823 E(IMPR)=14.268 E(VDW )=75.151 E(ELEC)=492.695 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=6.979 | | 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 592572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2723.182 E(kin)=7490.730 temperature=502.903 | | Etotal =-10213.912 grad(E)=33.954 E(BOND)=2113.545 E(ANGL)=2063.891 | | E(DIHE)=1480.023 E(IMPR)=171.278 E(VDW )=606.703 E(ELEC)=-16724.982 | | E(HARM)=0.000 E(CDIH)=25.574 E(NCS )=0.000 E(NOE )=50.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.823 E(kin)=7467.984 temperature=501.376 | | Etotal =-10081.807 grad(E)=34.225 E(BOND)=2193.363 E(ANGL)=2057.842 | | E(DIHE)=1491.974 E(IMPR)=169.378 E(VDW )=624.608 E(ELEC)=-16679.497 | | E(HARM)=0.000 E(CDIH)=14.569 E(NCS )=0.000 E(NOE )=45.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.275 E(kin)=46.472 temperature=3.120 | | Etotal =89.655 grad(E)=0.358 E(BOND)=41.453 E(ANGL)=36.724 | | E(DIHE)=10.548 E(IMPR)=9.222 E(VDW )=35.231 E(ELEC)=58.427 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=7.306 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2003.614 E(kin)=7463.854 temperature=501.098 | | Etotal =-9467.468 grad(E)=34.938 E(BOND)=2276.461 E(ANGL)=2090.552 | | E(DIHE)=1533.590 E(IMPR)=168.060 E(VDW )=683.280 E(ELEC)=-16274.109 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=39.770 | | 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 1000 steps ----------------------- | E(kin)+E(total)=658.302 E(kin)=55.998 temperature=3.760 | | Etotal =645.412 grad(E)=0.808 E(BOND)=97.171 E(ANGL)=52.450 | | E(DIHE)=77.454 E(IMPR)=14.062 E(VDW )=74.890 E(ELEC)=489.317 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2595.118 E(kin)=7454.254 temperature=500.454 | | Etotal =-10049.373 grad(E)=34.398 E(BOND)=2143.902 E(ANGL)=2079.514 | | E(DIHE)=1467.766 E(IMPR)=164.839 E(VDW )=539.178 E(ELEC)=-16505.134 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=47.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.396 E(kin)=7431.843 temperature=498.949 | | Etotal =-10112.239 grad(E)=34.159 E(BOND)=2191.904 E(ANGL)=2076.718 | | E(DIHE)=1477.339 E(IMPR)=165.498 E(VDW )=573.334 E(ELEC)=-16650.420 | | E(HARM)=0.000 E(CDIH)=12.647 E(NCS )=0.000 E(NOE )=40.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.389 E(kin)=32.505 temperature=2.182 | | Etotal =66.725 grad(E)=0.215 E(BOND)=43.507 E(ANGL)=33.341 | | E(DIHE)=5.242 E(IMPR)=5.688 E(VDW )=25.478 E(ELEC)=101.369 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=9.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2035.842 E(kin)=7462.330 temperature=500.996 | | Etotal =-9498.172 grad(E)=34.901 E(BOND)=2272.435 E(ANGL)=2089.893 | | E(DIHE)=1530.912 E(IMPR)=167.938 E(VDW )=678.044 E(ELEC)=-16292.028 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=39.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=658.520 E(kin)=55.527 temperature=3.728 | | Etotal =644.815 grad(E)=0.807 E(BOND)=96.990 E(ANGL)=51.784 | | E(DIHE)=76.540 E(IMPR)=13.790 E(VDW )=76.945 E(ELEC)=484.707 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2626.681 E(kin)=7466.461 temperature=501.273 | | Etotal =-10093.142 grad(E)=34.158 E(BOND)=2174.528 E(ANGL)=2051.761 | | E(DIHE)=1474.368 E(IMPR)=148.792 E(VDW )=490.625 E(ELEC)=-16493.985 | | E(HARM)=0.000 E(CDIH)=20.385 E(NCS )=0.000 E(NOE )=40.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.927 E(kin)=7450.601 temperature=500.208 | | Etotal =-10036.527 grad(E)=34.310 E(BOND)=2198.889 E(ANGL)=2072.112 | | E(DIHE)=1465.938 E(IMPR)=162.829 E(VDW )=520.234 E(ELEC)=-16511.157 | | E(HARM)=0.000 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=41.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.611 E(kin)=39.959 temperature=2.683 | | Etotal =43.614 grad(E)=0.206 E(BOND)=42.783 E(ANGL)=33.061 | | E(DIHE)=4.777 E(IMPR)=5.760 E(VDW )=18.322 E(ELEC)=43.266 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=4.532 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2060.845 E(kin)=7461.797 temperature=500.960 | | Etotal =-9522.642 grad(E)=34.874 E(BOND)=2269.092 E(ANGL)=2089.085 | | E(DIHE)=1527.958 E(IMPR)=167.705 E(VDW )=670.871 E(ELEC)=-16301.989 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=39.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=653.517 E(kin)=54.969 temperature=3.690 | | Etotal =639.960 grad(E)=0.800 E(BOND)=96.423 E(ANGL)=51.216 | | E(DIHE)=76.001 E(IMPR)=13.571 E(VDW )=82.142 E(ELEC)=475.847 | | E(HARM)=0.000 E(CDIH)=4.435 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 598372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2668.305 E(kin)=7430.139 temperature=498.835 | | Etotal =-10098.445 grad(E)=33.996 E(BOND)=2196.372 E(ANGL)=2021.759 | | E(DIHE)=1478.682 E(IMPR)=155.648 E(VDW )=570.602 E(ELEC)=-16574.328 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=39.994 | | 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)=-2651.670 E(kin)=7451.185 temperature=500.248 | | Etotal =-10102.855 grad(E)=34.240 E(BOND)=2189.795 E(ANGL)=2040.044 | | E(DIHE)=1472.306 E(IMPR)=152.032 E(VDW )=505.406 E(ELEC)=-16522.059 | | E(HARM)=0.000 E(CDIH)=15.782 E(NCS )=0.000 E(NOE )=43.839 | | 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)=51.909 E(kin)=58.204 temperature=3.908 | | Etotal =71.296 grad(E)=0.168 E(BOND)=38.121 E(ANGL)=36.344 | | E(DIHE)=7.467 E(IMPR)=6.787 E(VDW )=36.246 E(ELEC)=53.072 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2086.533 E(kin)=7461.335 temperature=500.929 | | Etotal =-9547.869 grad(E)=34.846 E(BOND)=2265.644 E(ANGL)=2086.952 | | E(DIHE)=1525.539 E(IMPR)=167.024 E(VDW )=663.677 E(ELEC)=-16311.557 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=40.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=650.500 E(kin)=55.156 temperature=3.703 | | Etotal =637.153 grad(E)=0.793 E(BOND)=96.009 E(ANGL)=51.638 | | E(DIHE)=75.208 E(IMPR)=13.725 E(VDW )=87.462 E(ELEC)=467.678 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=7.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2594.828 E(kin)=7448.243 temperature=500.050 | | Etotal =-10043.070 grad(E)=34.453 E(BOND)=2242.817 E(ANGL)=2042.363 | | E(DIHE)=1472.251 E(IMPR)=164.972 E(VDW )=521.484 E(ELEC)=-16530.605 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=30.239 | | 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)=-2606.606 E(kin)=7440.266 temperature=499.515 | | Etotal =-10046.873 grad(E)=34.237 E(BOND)=2193.090 E(ANGL)=2021.628 | | E(DIHE)=1467.626 E(IMPR)=161.518 E(VDW )=532.070 E(ELEC)=-16478.412 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=40.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.883 E(kin)=43.159 temperature=2.898 | | Etotal =43.609 grad(E)=0.255 E(BOND)=42.841 E(ANGL)=40.247 | | E(DIHE)=8.433 E(IMPR)=9.741 E(VDW )=21.922 E(ELEC)=54.636 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=9.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2108.203 E(kin)=7460.458 temperature=500.870 | | Etotal =-9568.661 grad(E)=34.821 E(BOND)=2262.621 E(ANGL)=2084.231 | | E(DIHE)=1523.126 E(IMPR)=166.795 E(VDW )=658.193 E(ELEC)=-16318.509 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=40.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=645.248 E(kin)=54.871 temperature=3.684 | | Etotal =631.721 grad(E)=0.788 E(BOND)=95.501 E(ANGL)=52.852 | | E(DIHE)=74.549 E(IMPR)=13.627 E(VDW )=89.680 E(ELEC)=459.179 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=7.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2516.985 E(kin)=7463.798 temperature=501.095 | | Etotal =-9980.783 grad(E)=34.581 E(BOND)=2228.600 E(ANGL)=2057.391 | | E(DIHE)=1473.484 E(IMPR)=166.893 E(VDW )=512.312 E(ELEC)=-16478.267 | | E(HARM)=0.000 E(CDIH)=16.392 E(NCS )=0.000 E(NOE )=42.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.061 E(kin)=7438.474 temperature=499.394 | | Etotal =-10015.534 grad(E)=34.275 E(BOND)=2190.687 E(ANGL)=2043.452 | | E(DIHE)=1486.692 E(IMPR)=160.494 E(VDW )=468.549 E(ELEC)=-16416.266 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=37.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.204 E(kin)=31.940 temperature=2.144 | | Etotal =49.897 grad(E)=0.171 E(BOND)=34.342 E(ANGL)=30.935 | | E(DIHE)=9.487 E(IMPR)=4.093 E(VDW )=30.253 E(ELEC)=50.173 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=9.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2126.957 E(kin)=7459.578 temperature=500.811 | | Etotal =-9586.536 grad(E)=34.799 E(BOND)=2259.744 E(ANGL)=2082.599 | | E(DIHE)=1521.668 E(IMPR)=166.543 E(VDW )=650.608 E(ELEC)=-16322.420 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=39.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=638.896 E(kin)=54.311 temperature=3.646 | | Etotal =625.201 grad(E)=0.780 E(BOND)=94.876 E(ANGL)=52.761 | | E(DIHE)=73.415 E(IMPR)=13.433 E(VDW )=95.596 E(ELEC)=450.421 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2563.190 E(kin)=7376.106 temperature=495.207 | | Etotal =-9939.296 grad(E)=34.719 E(BOND)=2288.429 E(ANGL)=2080.674 | | E(DIHE)=1476.676 E(IMPR)=173.180 E(VDW )=489.702 E(ELEC)=-16496.988 | | E(HARM)=0.000 E(CDIH)=12.791 E(NCS )=0.000 E(NOE )=36.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.782 E(kin)=7451.476 temperature=500.267 | | Etotal =-10054.258 grad(E)=34.287 E(BOND)=2196.795 E(ANGL)=2024.964 | | E(DIHE)=1484.374 E(IMPR)=172.482 E(VDW )=468.715 E(ELEC)=-16456.125 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=38.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.175 E(kin)=44.076 temperature=2.959 | | Etotal =46.439 grad(E)=0.315 E(BOND)=36.568 E(ANGL)=41.196 | | E(DIHE)=10.108 E(IMPR)=6.884 E(VDW )=37.128 E(ELEC)=37.738 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2145.258 E(kin)=7459.267 temperature=500.790 | | Etotal =-9604.525 grad(E)=34.779 E(BOND)=2257.323 E(ANGL)=2080.383 | | E(DIHE)=1520.234 E(IMPR)=166.771 E(VDW )=643.612 E(ELEC)=-16327.562 | | E(HARM)=0.000 E(CDIH)=14.804 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 1300 steps ----------------------- | E(kin)+E(total)=633.162 E(kin)=53.976 temperature=3.624 | | Etotal =619.690 grad(E)=0.774 E(BOND)=94.092 E(ANGL)=53.523 | | E(DIHE)=72.373 E(IMPR)=13.291 E(VDW )=100.318 E(ELEC)=442.484 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=7.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2570.794 E(kin)=7410.151 temperature=497.493 | | Etotal =-9980.946 grad(E)=34.575 E(BOND)=2210.193 E(ANGL)=2083.063 | | E(DIHE)=1458.213 E(IMPR)=167.865 E(VDW )=448.770 E(ELEC)=-16415.028 | | E(HARM)=0.000 E(CDIH)=16.248 E(NCS )=0.000 E(NOE )=49.730 | | 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)=-2578.172 E(kin)=7449.584 temperature=500.140 | | Etotal =-10027.757 grad(E)=34.296 E(BOND)=2193.676 E(ANGL)=2050.130 | | E(DIHE)=1467.316 E(IMPR)=170.037 E(VDW )=429.682 E(ELEC)=-16390.100 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=36.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.391 E(kin)=52.982 temperature=3.557 | | Etotal =60.751 grad(E)=0.455 E(BOND)=34.705 E(ANGL)=41.827 | | E(DIHE)=13.850 E(IMPR)=5.958 E(VDW )=15.168 E(ELEC)=33.221 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2161.292 E(kin)=7458.908 temperature=500.766 | | Etotal =-9620.200 grad(E)=34.761 E(BOND)=2254.965 E(ANGL)=2079.262 | | E(DIHE)=1518.274 E(IMPR)=166.892 E(VDW )=635.688 E(ELEC)=-16329.878 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=39.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=626.709 E(kin)=53.971 temperature=3.623 | | Etotal =613.448 grad(E)=0.770 E(BOND)=93.351 E(ANGL)=53.442 | | E(DIHE)=71.769 E(IMPR)=13.107 E(VDW )=106.450 E(ELEC)=434.420 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=7.148 | | 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 604274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2604.876 E(kin)=7466.441 temperature=501.272 | | Etotal =-10071.317 grad(E)=34.222 E(BOND)=2217.207 E(ANGL)=2002.481 | | E(DIHE)=1472.662 E(IMPR)=150.800 E(VDW )=526.169 E(ELEC)=-16492.695 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=44.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.078 E(kin)=7452.598 temperature=500.343 | | Etotal =-10041.676 grad(E)=34.257 E(BOND)=2188.193 E(ANGL)=2030.286 | | E(DIHE)=1473.010 E(IMPR)=158.360 E(VDW )=485.904 E(ELEC)=-16428.993 | | E(HARM)=0.000 E(CDIH)=12.957 E(NCS )=0.000 E(NOE )=38.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.325 E(kin)=42.089 temperature=2.826 | | Etotal =47.230 grad(E)=0.364 E(BOND)=30.316 E(ANGL)=35.096 | | E(DIHE)=11.591 E(IMPR)=7.205 E(VDW )=19.985 E(ELEC)=34.442 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=6.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2176.570 E(kin)=7458.683 temperature=500.751 | | Etotal =-9635.253 grad(E)=34.743 E(BOND)=2252.581 E(ANGL)=2077.513 | | E(DIHE)=1516.657 E(IMPR)=166.587 E(VDW )=630.339 E(ELEC)=-16333.418 | | E(HARM)=0.000 E(CDIH)=14.746 E(NCS )=0.000 E(NOE )=39.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=620.527 E(kin)=53.604 temperature=3.599 | | Etotal =607.516 grad(E)=0.765 E(BOND)=92.680 E(ANGL)=53.672 | | E(DIHE)=71.009 E(IMPR)=13.039 E(VDW )=108.231 E(ELEC)=427.038 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=7.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2499.936 E(kin)=7522.998 temperature=505.069 | | Etotal =-10022.934 grad(E)=33.805 E(BOND)=2164.784 E(ANGL)=2033.251 | | E(DIHE)=1479.232 E(IMPR)=152.882 E(VDW )=417.149 E(ELEC)=-16325.304 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=45.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2548.185 E(kin)=7434.214 temperature=499.108 | | Etotal =-9982.399 grad(E)=34.292 E(BOND)=2195.531 E(ANGL)=2019.660 | | E(DIHE)=1474.125 E(IMPR)=151.826 E(VDW )=499.085 E(ELEC)=-16381.472 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=45.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.137 E(kin)=37.138 temperature=2.493 | | Etotal =55.004 grad(E)=0.289 E(BOND)=37.019 E(ANGL)=35.919 | | E(DIHE)=5.722 E(IMPR)=5.596 E(VDW )=37.212 E(ELEC)=51.492 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2189.385 E(kin)=7457.839 temperature=500.694 | | Etotal =-9647.223 grad(E)=34.728 E(BOND)=2250.613 E(ANGL)=2075.518 | | E(DIHE)=1515.191 E(IMPR)=166.078 E(VDW )=625.813 E(ELEC)=-16335.075 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=39.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=613.548 E(kin)=53.309 temperature=3.579 | | Etotal =600.388 grad(E)=0.758 E(BOND)=91.918 E(ANGL)=54.197 | | E(DIHE)=70.212 E(IMPR)=13.134 E(VDW )=109.230 E(ELEC)=419.811 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=7.176 | | 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 605460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2565.619 E(kin)=7413.505 temperature=497.718 | | Etotal =-9979.125 grad(E)=34.513 E(BOND)=2198.827 E(ANGL)=1975.726 | | E(DIHE)=1469.479 E(IMPR)=161.988 E(VDW )=519.487 E(ELEC)=-16358.185 | | E(HARM)=0.000 E(CDIH)=23.413 E(NCS )=0.000 E(NOE )=30.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.173 E(kin)=7454.732 temperature=500.486 | | Etotal =-10021.905 grad(E)=34.291 E(BOND)=2193.635 E(ANGL)=2007.618 | | E(DIHE)=1482.514 E(IMPR)=154.722 E(VDW )=476.829 E(ELEC)=-16385.732 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=35.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.342 E(kin)=40.289 temperature=2.705 | | Etotal =40.834 grad(E)=0.335 E(BOND)=33.186 E(ANGL)=30.974 | | E(DIHE)=7.404 E(IMPR)=3.356 E(VDW )=20.633 E(ELEC)=30.734 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=5.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2201.978 E(kin)=7457.735 temperature=500.687 | | Etotal =-9659.713 grad(E)=34.713 E(BOND)=2248.714 E(ANGL)=2073.255 | | E(DIHE)=1514.102 E(IMPR)=165.700 E(VDW )=620.847 E(ELEC)=-16336.764 | | E(HARM)=0.000 E(CDIH)=14.639 E(NCS )=0.000 E(NOE )=39.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=607.052 E(kin)=52.930 temperature=3.554 | | Etotal =594.163 grad(E)=0.752 E(BOND)=91.152 E(ANGL)=54.954 | | E(DIHE)=69.294 E(IMPR)=13.087 E(VDW )=110.738 E(ELEC)=412.893 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=7.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2591.052 E(kin)=7486.295 temperature=502.605 | | Etotal =-10077.347 grad(E)=34.367 E(BOND)=2186.204 E(ANGL)=2001.754 | | E(DIHE)=1457.320 E(IMPR)=161.145 E(VDW )=498.809 E(ELEC)=-16442.308 | | E(HARM)=0.000 E(CDIH)=21.454 E(NCS )=0.000 E(NOE )=38.274 | | 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)=-2589.602 E(kin)=7453.088 temperature=500.375 | | Etotal =-10042.690 grad(E)=34.303 E(BOND)=2194.422 E(ANGL)=2009.361 | | E(DIHE)=1466.408 E(IMPR)=161.493 E(VDW )=480.228 E(ELEC)=-16412.748 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=42.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.990 E(kin)=36.749 temperature=2.467 | | Etotal =42.863 grad(E)=0.308 E(BOND)=33.292 E(ANGL)=38.062 | | E(DIHE)=7.982 E(IMPR)=4.422 E(VDW )=23.100 E(ELEC)=31.774 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=3.789 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2214.482 E(kin)=7457.585 temperature=500.677 | | Etotal =-9672.067 grad(E)=34.700 E(BOND)=2246.963 E(ANGL)=2071.194 | | E(DIHE)=1512.563 E(IMPR)=165.564 E(VDW )=616.311 E(ELEC)=-16339.215 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=39.884 | | 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 1550 steps ----------------------- | E(kin)+E(total)=601.110 E(kin)=52.492 temperature=3.524 | | Etotal =588.455 grad(E)=0.745 E(BOND)=90.379 E(ANGL)=55.648 | | E(DIHE)=68.701 E(IMPR)=12.920 E(VDW )=111.812 E(ELEC)=406.441 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2655.337 E(kin)=7384.483 temperature=495.770 | | Etotal =-10039.820 grad(E)=34.390 E(BOND)=2226.782 E(ANGL)=1983.165 | | E(DIHE)=1469.225 E(IMPR)=163.598 E(VDW )=565.903 E(ELEC)=-16514.230 | | E(HARM)=0.000 E(CDIH)=29.880 E(NCS )=0.000 E(NOE )=35.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.304 E(kin)=7452.537 temperature=500.338 | | Etotal =-10131.841 grad(E)=34.166 E(BOND)=2190.522 E(ANGL)=2009.730 | | E(DIHE)=1468.250 E(IMPR)=160.971 E(VDW )=533.344 E(ELEC)=-16547.409 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=38.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.761 E(kin)=45.271 temperature=3.039 | | Etotal =48.775 grad(E)=0.216 E(BOND)=32.781 E(ANGL)=36.554 | | E(DIHE)=4.686 E(IMPR)=5.124 E(VDW )=23.028 E(ELEC)=34.664 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=7.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2229.007 E(kin)=7457.428 temperature=500.667 | | Etotal =-9686.435 grad(E)=34.683 E(BOND)=2245.199 E(ANGL)=2069.273 | | E(DIHE)=1511.178 E(IMPR)=165.420 E(VDW )=613.718 E(ELEC)=-16345.721 | | E(HARM)=0.000 E(CDIH)=14.668 E(NCS )=0.000 E(NOE )=39.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=597.179 E(kin)=52.289 temperature=3.510 | | Etotal =584.749 grad(E)=0.740 E(BOND)=89.684 E(ANGL)=56.178 | | E(DIHE)=68.062 E(IMPR)=12.774 E(VDW )=111.068 E(ELEC)=401.723 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=7.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2633.292 E(kin)=7416.730 temperature=497.935 | | Etotal =-10050.022 grad(E)=34.365 E(BOND)=2158.745 E(ANGL)=2068.395 | | E(DIHE)=1437.503 E(IMPR)=170.674 E(VDW )=443.499 E(ELEC)=-16377.160 | | E(HARM)=0.000 E(CDIH)=14.639 E(NCS )=0.000 E(NOE )=33.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.329 E(kin)=7445.386 temperature=499.858 | | Etotal =-10125.715 grad(E)=34.213 E(BOND)=2185.637 E(ANGL)=2018.526 | | E(DIHE)=1440.920 E(IMPR)=159.514 E(VDW )=473.479 E(ELEC)=-16462.405 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=44.298 | | 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)=38.448 E(kin)=44.975 temperature=3.019 | | Etotal =57.938 grad(E)=0.254 E(BOND)=36.550 E(ANGL)=34.626 | | E(DIHE)=11.369 E(IMPR)=5.833 E(VDW )=57.562 E(ELEC)=56.330 | | E(HARM)=0.000 E(CDIH)=3.989 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2242.684 E(kin)=7457.063 temperature=500.642 | | Etotal =-9699.746 grad(E)=34.669 E(BOND)=2243.394 E(ANGL)=2067.735 | | E(DIHE)=1509.049 E(IMPR)=165.241 E(VDW )=609.468 E(ELEC)=-16349.257 | | E(HARM)=0.000 E(CDIH)=14.658 E(NCS )=0.000 E(NOE )=39.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=593.166 E(kin)=52.123 temperature=3.499 | | Etotal =580.812 grad(E)=0.735 E(BOND)=89.130 E(ANGL)=56.324 | | E(DIHE)=68.125 E(IMPR)=12.660 E(VDW )=112.431 E(ELEC)=396.216 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2630.156 E(kin)=7422.537 temperature=498.324 | | Etotal =-10052.694 grad(E)=34.628 E(BOND)=2200.431 E(ANGL)=2029.965 | | E(DIHE)=1479.952 E(IMPR)=152.217 E(VDW )=406.873 E(ELEC)=-16381.028 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=46.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.591 E(kin)=7449.106 temperature=500.108 | | Etotal =-10089.697 grad(E)=34.224 E(BOND)=2179.891 E(ANGL)=2010.479 | | E(DIHE)=1457.863 E(IMPR)=156.219 E(VDW )=410.093 E(ELEC)=-16359.301 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=40.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.558 E(kin)=43.356 temperature=2.911 | | Etotal =48.257 grad(E)=0.355 E(BOND)=39.920 E(ANGL)=31.381 | | E(DIHE)=20.344 E(IMPR)=4.600 E(VDW )=40.085 E(ELEC)=43.414 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=3.913 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2254.387 E(kin)=7456.829 temperature=500.627 | | Etotal =-9711.216 grad(E)=34.656 E(BOND)=2241.526 E(ANGL)=2066.051 | | E(DIHE)=1507.544 E(IMPR)=164.976 E(VDW )=603.604 E(ELEC)=-16349.552 | | E(HARM)=0.000 E(CDIH)=14.648 E(NCS )=0.000 E(NOE )=39.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=588.244 E(kin)=51.904 temperature=3.485 | | Etotal =576.047 grad(E)=0.730 E(BOND)=88.727 E(ANGL)=56.583 | | E(DIHE)=67.761 E(IMPR)=12.590 E(VDW )=115.978 E(ELEC)=390.421 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=7.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2601.939 E(kin)=7426.249 temperature=498.574 | | Etotal =-10028.187 grad(E)=34.281 E(BOND)=2151.844 E(ANGL)=2048.343 | | E(DIHE)=1482.775 E(IMPR)=154.354 E(VDW )=490.780 E(ELEC)=-16402.048 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=34.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.050 E(kin)=7443.434 temperature=499.727 | | Etotal =-10034.483 grad(E)=34.204 E(BOND)=2184.898 E(ANGL)=2012.114 | | E(DIHE)=1480.792 E(IMPR)=153.216 E(VDW )=472.454 E(ELEC)=-16396.047 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=44.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.994 E(kin)=37.658 temperature=2.528 | | Etotal =39.281 grad(E)=0.242 E(BOND)=31.487 E(ANGL)=40.295 | | E(DIHE)=5.818 E(IMPR)=4.953 E(VDW )=21.992 E(ELEC)=26.858 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2264.006 E(kin)=7456.446 temperature=500.601 | | Etotal =-9720.452 grad(E)=34.643 E(BOND)=2239.908 E(ANGL)=2064.510 | | E(DIHE)=1506.779 E(IMPR)=164.640 E(VDW )=599.857 E(ELEC)=-16350.881 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=40.124 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=582.499 E(kin)=51.600 temperature=3.464 | | Etotal =570.345 grad(E)=0.725 E(BOND)=88.119 E(ANGL)=56.897 | | E(DIHE)=66.941 E(IMPR)=12.591 E(VDW )=116.438 E(ELEC)=384.908 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=7.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2502.351 E(kin)=7434.160 temperature=499.105 | | Etotal =-9936.511 grad(E)=34.206 E(BOND)=2165.484 E(ANGL)=2097.310 | | E(DIHE)=1454.975 E(IMPR)=156.798 E(VDW )=449.573 E(ELEC)=-16305.239 | | E(HARM)=0.000 E(CDIH)=16.115 E(NCS )=0.000 E(NOE )=28.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.239 E(kin)=7434.501 temperature=499.128 | | Etotal =-9965.740 grad(E)=34.284 E(BOND)=2187.328 E(ANGL)=2044.168 | | E(DIHE)=1464.110 E(IMPR)=155.688 E(VDW )=499.384 E(ELEC)=-16362.759 | | E(HARM)=0.000 E(CDIH)=12.530 E(NCS )=0.000 E(NOE )=33.812 | | 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)=31.261 E(kin)=34.546 temperature=2.319 | | Etotal =40.515 grad(E)=0.266 E(BOND)=45.668 E(ANGL)=37.519 | | E(DIHE)=5.937 E(IMPR)=1.719 E(VDW )=31.737 E(ELEC)=28.488 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2271.429 E(kin)=7455.836 temperature=500.560 | | Etotal =-9727.265 grad(E)=34.633 E(BOND)=2238.448 E(ANGL)=2063.945 | | E(DIHE)=1505.594 E(IMPR)=164.391 E(VDW )=597.066 E(ELEC)=-16351.211 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=39.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=576.052 E(kin)=51.330 temperature=3.446 | | Etotal =563.851 grad(E)=0.718 E(BOND)=87.646 E(ANGL)=56.548 | | E(DIHE)=66.384 E(IMPR)=12.505 E(VDW )=116.111 E(ELEC)=379.559 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=7.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2710.014 E(kin)=7396.215 temperature=496.557 | | Etotal =-10106.229 grad(E)=33.989 E(BOND)=2170.682 E(ANGL)=1978.454 | | E(DIHE)=1448.636 E(IMPR)=152.801 E(VDW )=449.922 E(ELEC)=-16381.255 | | E(HARM)=0.000 E(CDIH)=29.848 E(NCS )=0.000 E(NOE )=44.682 | | 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)=-2582.497 E(kin)=7471.902 temperature=501.639 | | Etotal =-10054.400 grad(E)=34.266 E(BOND)=2189.961 E(ANGL)=2025.157 | | E(DIHE)=1452.506 E(IMPR)=158.595 E(VDW )=480.958 E(ELEC)=-16416.155 | | E(HARM)=0.000 E(CDIH)=16.637 E(NCS )=0.000 E(NOE )=37.941 | | 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)=69.124 E(kin)=50.591 temperature=3.396 | | Etotal =84.473 grad(E)=0.218 E(BOND)=37.499 E(ANGL)=52.059 | | E(DIHE)=4.328 E(IMPR)=6.602 E(VDW )=51.791 E(ELEC)=44.410 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2279.836 E(kin)=7456.271 temperature=500.589 | | Etotal =-9736.107 grad(E)=34.623 E(BOND)=2237.137 E(ANGL)=2062.897 | | E(DIHE)=1504.159 E(IMPR)=164.235 E(VDW )=593.928 E(ELEC)=-16352.966 | | E(HARM)=0.000 E(CDIH)=14.608 E(NCS )=0.000 E(NOE )=39.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=570.562 E(kin)=51.376 temperature=3.449 | | Etotal =558.876 grad(E)=0.712 E(BOND)=87.029 E(ANGL)=56.780 | | E(DIHE)=66.048 E(IMPR)=12.418 E(VDW )=116.380 E(ELEC)=374.614 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2511.017 E(kin)=7468.532 temperature=501.412 | | Etotal =-9979.549 grad(E)=34.105 E(BOND)=2245.735 E(ANGL)=1967.804 | | E(DIHE)=1452.978 E(IMPR)=149.259 E(VDW )=405.932 E(ELEC)=-16255.194 | | E(HARM)=0.000 E(CDIH)=18.197 E(NCS )=0.000 E(NOE )=35.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.236 E(kin)=7424.580 temperature=498.462 | | Etotal =-10002.816 grad(E)=34.373 E(BOND)=2194.849 E(ANGL)=2005.734 | | E(DIHE)=1448.853 E(IMPR)=149.115 E(VDW )=416.712 E(ELEC)=-16274.913 | | E(HARM)=0.000 E(CDIH)=18.212 E(NCS )=0.000 E(NOE )=38.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.459 E(kin)=40.421 temperature=2.714 | | Etotal =49.064 grad(E)=0.179 E(BOND)=34.679 E(ANGL)=32.334 | | E(DIHE)=7.040 E(IMPR)=3.419 E(VDW )=18.395 E(ELEC)=39.984 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2287.689 E(kin)=7455.437 temperature=500.533 | | Etotal =-9743.125 grad(E)=34.617 E(BOND)=2236.024 E(ANGL)=2061.392 | | E(DIHE)=1502.704 E(IMPR)=163.837 E(VDW )=589.265 E(ELEC)=-16350.912 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=39.861 | | 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 1900 steps ----------------------- | E(kin)+E(total)=565.082 E(kin)=51.369 temperature=3.449 | | Etotal =553.181 grad(E)=0.704 E(BOND)=86.326 E(ANGL)=57.012 | | E(DIHE)=65.782 E(IMPR)=12.502 E(VDW )=118.328 E(ELEC)=369.920 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2622.159 E(kin)=7478.532 temperature=502.084 | | Etotal =-10100.691 grad(E)=34.194 E(BOND)=2186.471 E(ANGL)=2034.977 | | E(DIHE)=1450.091 E(IMPR)=155.211 E(VDW )=559.182 E(ELEC)=-16551.505 | | E(HARM)=0.000 E(CDIH)=15.521 E(NCS )=0.000 E(NOE )=49.362 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2609.489 E(kin)=7461.916 temperature=500.968 | | Etotal =-10071.406 grad(E)=34.345 E(BOND)=2197.980 E(ANGL)=2028.935 | | E(DIHE)=1451.537 E(IMPR)=147.305 E(VDW )=455.222 E(ELEC)=-16409.970 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=42.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.578 E(kin)=49.882 temperature=3.349 | | Etotal =62.147 grad(E)=0.250 E(BOND)=38.831 E(ANGL)=44.667 | | E(DIHE)=4.634 E(IMPR)=5.154 E(VDW )=43.245 E(ELEC)=87.124 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=6.478 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2295.940 E(kin)=7455.603 temperature=500.544 | | Etotal =-9751.543 grad(E)=34.610 E(BOND)=2235.049 E(ANGL)=2060.560 | | E(DIHE)=1501.392 E(IMPR)=163.413 E(VDW )=585.828 E(ELEC)=-16352.426 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=39.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=560.178 E(kin)=51.341 temperature=3.447 | | Etotal =548.593 grad(E)=0.698 E(BOND)=85.650 E(ANGL)=56.961 | | E(DIHE)=65.439 E(IMPR)=12.642 E(VDW )=118.909 E(ELEC)=365.532 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=6.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2654.978 E(kin)=7455.283 temperature=500.523 | | Etotal =-10110.262 grad(E)=34.095 E(BOND)=2186.889 E(ANGL)=2022.240 | | E(DIHE)=1454.478 E(IMPR)=152.209 E(VDW )=505.085 E(ELEC)=-16499.417 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=48.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.356 E(kin)=7451.090 temperature=500.241 | | Etotal =-10031.446 grad(E)=34.436 E(BOND)=2205.150 E(ANGL)=2052.523 | | E(DIHE)=1452.171 E(IMPR)=153.289 E(VDW )=555.402 E(ELEC)=-16503.739 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=38.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.741 E(kin)=55.771 temperature=3.744 | | Etotal =68.715 grad(E)=0.186 E(BOND)=36.935 E(ANGL)=45.459 | | E(DIHE)=6.271 E(IMPR)=3.780 E(VDW )=47.478 E(ELEC)=27.013 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=8.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2303.050 E(kin)=7455.490 temperature=500.537 | | Etotal =-9758.540 grad(E)=34.605 E(BOND)=2234.301 E(ANGL)=2060.359 | | E(DIHE)=1500.161 E(IMPR)=163.160 E(VDW )=585.067 E(ELEC)=-16356.209 | | E(HARM)=0.000 E(CDIH)=14.714 E(NCS )=0.000 E(NOE )=39.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=554.956 E(kin)=51.462 temperature=3.455 | | Etotal =543.560 grad(E)=0.690 E(BOND)=84.902 E(ANGL)=56.716 | | E(DIHE)=65.078 E(IMPR)=12.596 E(VDW )=117.749 E(ELEC)=361.731 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=6.995 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4997 SELRPN: 0 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.01884 0.00637 -0.02276 ang. mom. [amu A/ps] : 115982.47871 -63227.47188-260996.59070 kin. ener. [Kcal/mol] : 0.27278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 12406 exclusions, 4145 interactions(1-4) and 8261 GB exclusions NBONDS: found 605049 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)=-1566.487 E(kin)=7493.957 temperature=503.119 | | Etotal =-9060.444 grad(E)=33.720 E(BOND)=2152.753 E(ANGL)=2075.658 | | E(DIHE)=2424.130 E(IMPR)=213.092 E(VDW )=505.085 E(ELEC)=-16499.417 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=48.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1680.638 E(kin)=7395.692 temperature=496.522 | | Etotal =-9076.330 grad(E)=34.581 E(BOND)=2330.847 E(ANGL)=2074.801 | | E(DIHE)=2291.251 E(IMPR)=190.781 E(VDW )=505.336 E(ELEC)=-16528.833 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=49.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.020 E(kin)=7461.659 temperature=500.951 | | Etotal =-9044.679 grad(E)=34.690 E(BOND)=2305.688 E(ANGL)=2071.576 | | E(DIHE)=2361.821 E(IMPR)=188.193 E(VDW )=503.982 E(ELEC)=-16537.187 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=44.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.924 E(kin)=65.859 temperature=4.422 | | Etotal =96.107 grad(E)=0.283 E(BOND)=47.794 E(ANGL)=35.589 | | E(DIHE)=40.084 E(IMPR)=6.980 E(VDW )=22.545 E(ELEC)=37.749 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1611.521 E(kin)=7408.214 temperature=497.363 | | Etotal =-9019.735 grad(E)=34.451 E(BOND)=2259.850 E(ANGL)=2107.026 | | E(DIHE)=2357.441 E(IMPR)=181.615 E(VDW )=428.425 E(ELEC)=-16407.466 | | E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=38.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.690 E(kin)=7439.339 temperature=499.452 | | Etotal =-9082.030 grad(E)=34.571 E(BOND)=2289.373 E(ANGL)=2052.908 | | E(DIHE)=2325.085 E(IMPR)=182.829 E(VDW )=438.803 E(ELEC)=-16434.413 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=46.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.558 E(kin)=53.089 temperature=3.564 | | Etotal =55.558 grad(E)=0.197 E(BOND)=44.661 E(ANGL)=38.527 | | E(DIHE)=21.062 E(IMPR)=4.601 E(VDW )=33.045 E(ELEC)=51.076 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=8.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1612.855 E(kin)=7450.499 temperature=500.202 | | Etotal =-9063.354 grad(E)=34.631 E(BOND)=2297.531 E(ANGL)=2062.242 | | E(DIHE)=2343.453 E(IMPR)=185.511 E(VDW )=471.393 E(ELEC)=-16485.800 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=45.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.725 E(kin)=60.848 temperature=4.085 | | Etotal =80.687 grad(E)=0.251 E(BOND)=46.968 E(ANGL)=38.244 | | E(DIHE)=36.913 E(IMPR)=6.492 E(VDW )=43.153 E(ELEC)=68.246 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1625.772 E(kin)=7346.189 temperature=493.199 | | Etotal =-8971.961 grad(E)=35.138 E(BOND)=2365.491 E(ANGL)=2080.109 | | E(DIHE)=2298.591 E(IMPR)=192.093 E(VDW )=463.989 E(ELEC)=-16437.787 | | E(HARM)=0.000 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=49.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.843 E(kin)=7448.904 temperature=500.095 | | Etotal =-9004.747 grad(E)=34.722 E(BOND)=2312.558 E(ANGL)=2048.095 | | E(DIHE)=2309.821 E(IMPR)=192.617 E(VDW )=436.767 E(ELEC)=-16365.631 | | E(HARM)=0.000 E(CDIH)=16.999 E(NCS )=0.000 E(NOE )=44.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.713 E(kin)=72.069 temperature=4.838 | | Etotal =87.364 grad(E)=0.288 E(BOND)=57.848 E(ANGL)=27.557 | | E(DIHE)=17.412 E(IMPR)=6.554 E(VDW )=9.944 E(ELEC)=67.427 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=6.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1593.851 E(kin)=7449.967 temperature=500.166 | | Etotal =-9043.819 grad(E)=34.661 E(BOND)=2302.540 E(ANGL)=2057.526 | | E(DIHE)=2332.242 E(IMPR)=187.879 E(VDW )=459.851 E(ELEC)=-16445.744 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=45.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=65.505 E(kin)=64.809 temperature=4.351 | | Etotal =87.451 grad(E)=0.267 E(BOND)=51.345 E(ANGL)=35.674 | | E(DIHE)=35.507 E(IMPR)=7.323 E(VDW )=39.254 E(ELEC)=88.485 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=6.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1498.106 E(kin)=7437.931 temperature=499.358 | | Etotal =-8936.036 grad(E)=35.218 E(BOND)=2302.497 E(ANGL)=2110.536 | | E(DIHE)=2313.995 E(IMPR)=190.425 E(VDW )=448.825 E(ELEC)=-16358.296 | | E(HARM)=0.000 E(CDIH)=15.992 E(NCS )=0.000 E(NOE )=39.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1564.260 E(kin)=7434.648 temperature=499.137 | | Etotal =-8998.907 grad(E)=34.679 E(BOND)=2306.542 E(ANGL)=2066.691 | | E(DIHE)=2319.776 E(IMPR)=189.688 E(VDW )=480.355 E(ELEC)=-16425.622 | | E(HARM)=0.000 E(CDIH)=16.911 E(NCS )=0.000 E(NOE )=46.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.065 E(kin)=47.382 temperature=3.181 | | Etotal =75.383 grad(E)=0.248 E(BOND)=42.738 E(ANGL)=36.586 | | E(DIHE)=12.427 E(IMPR)=5.511 E(VDW )=18.517 E(ELEC)=44.484 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=5.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1586.453 E(kin)=7446.138 temperature=499.909 | | Etotal =-9032.591 grad(E)=34.665 E(BOND)=2303.540 E(ANGL)=2059.817 | | E(DIHE)=2329.126 E(IMPR)=188.332 E(VDW )=464.977 E(ELEC)=-16440.713 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=45.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=65.686 E(kin)=61.281 temperature=4.114 | | Etotal =86.802 grad(E)=0.263 E(BOND)=49.365 E(ANGL)=36.123 | | E(DIHE)=31.833 E(IMPR)=6.959 E(VDW )=36.334 E(ELEC)=80.267 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=6.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.07224 -0.05514 0.00868 ang. mom. [amu A/ps] : -43961.23573 67789.55091 206638.91924 kin. ener. [Kcal/mol] : 2.48826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-1868.203 E(kin)=6976.007 temperature=468.346 | | Etotal =-8844.210 grad(E)=34.771 E(BOND)=2262.163 E(ANGL)=2166.526 | | E(DIHE)=2313.995 E(IMPR)=266.595 E(VDW )=448.825 E(ELEC)=-16358.296 | | E(HARM)=0.000 E(CDIH)=15.992 E(NCS )=0.000 E(NOE )=39.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2130.006 E(kin)=7062.862 temperature=474.177 | | Etotal =-9192.868 grad(E)=34.840 E(BOND)=2263.136 E(ANGL)=1993.663 | | E(DIHE)=2314.820 E(IMPR)=210.506 E(VDW )=435.529 E(ELEC)=-16468.352 | | E(HARM)=0.000 E(CDIH)=19.062 E(NCS )=0.000 E(NOE )=38.770 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1998.748 E(kin)=7109.790 temperature=477.328 | | Etotal =-9108.538 grad(E)=34.794 E(BOND)=2302.459 E(ANGL)=2023.409 | | E(DIHE)=2316.785 E(IMPR)=228.551 E(VDW )=438.100 E(ELEC)=-16471.263 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=38.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.628 E(kin)=53.246 temperature=3.575 | | Etotal =119.832 grad(E)=0.221 E(BOND)=38.392 E(ANGL)=56.212 | | E(DIHE)=8.116 E(IMPR)=12.688 E(VDW )=37.229 E(ELEC)=37.473 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2182.141 E(kin)=7124.285 temperature=478.301 | | Etotal =-9306.426 grad(E)=34.399 E(BOND)=2268.968 E(ANGL)=1940.675 | | E(DIHE)=2324.769 E(IMPR)=226.186 E(VDW )=436.552 E(ELEC)=-16556.274 | | E(HARM)=0.000 E(CDIH)=11.125 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.977 E(kin)=7082.684 temperature=475.508 | | Etotal =-9274.660 grad(E)=34.555 E(BOND)=2290.186 E(ANGL)=1951.878 | | E(DIHE)=2313.917 E(IMPR)=212.751 E(VDW )=445.544 E(ELEC)=-16544.832 | | E(HARM)=0.000 E(CDIH)=13.338 E(NCS )=0.000 E(NOE )=42.558 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.233 E(kin)=52.395 temperature=3.518 | | Etotal =55.920 grad(E)=0.296 E(BOND)=42.919 E(ANGL)=39.763 | | E(DIHE)=11.429 E(IMPR)=13.737 E(VDW )=23.222 E(ELEC)=46.161 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=4.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2095.362 E(kin)=7096.237 temperature=476.418 | | Etotal =-9191.599 grad(E)=34.675 E(BOND)=2296.323 E(ANGL)=1987.644 | | E(DIHE)=2315.351 E(IMPR)=220.651 E(VDW )=441.822 E(ELEC)=-16508.048 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=40.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.549 E(kin)=54.533 temperature=3.661 | | Etotal =125.070 grad(E)=0.287 E(BOND)=41.178 E(ANGL)=60.412 | | E(DIHE)=10.015 E(IMPR)=15.403 E(VDW )=31.249 E(ELEC)=55.862 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2337.474 E(kin)=7139.004 temperature=479.289 | | Etotal =-9476.478 grad(E)=34.438 E(BOND)=2297.120 E(ANGL)=1909.360 | | E(DIHE)=2314.500 E(IMPR)=227.624 E(VDW )=530.753 E(ELEC)=-16812.697 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=47.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2251.243 E(kin)=7095.664 temperature=476.379 | | Etotal =-9346.907 grad(E)=34.462 E(BOND)=2282.475 E(ANGL)=1976.416 | | E(DIHE)=2323.496 E(IMPR)=225.106 E(VDW )=505.496 E(ELEC)=-16719.556 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=46.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.276 E(kin)=42.892 temperature=2.880 | | Etotal =65.650 grad(E)=0.165 E(BOND)=38.496 E(ANGL)=33.247 | | E(DIHE)=9.406 E(IMPR)=6.445 E(VDW )=30.857 E(ELEC)=65.568 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=2.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2147.323 E(kin)=7096.046 temperature=476.405 | | Etotal =-9243.368 grad(E)=34.604 E(BOND)=2291.707 E(ANGL)=1983.901 | | E(DIHE)=2318.066 E(IMPR)=222.136 E(VDW )=463.047 E(ELEC)=-16578.551 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=42.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.765 E(kin)=50.950 temperature=3.421 | | Etotal =131.244 grad(E)=0.272 E(BOND)=40.829 E(ANGL)=53.194 | | E(DIHE)=10.540 E(IMPR)=13.283 E(VDW )=43.236 E(ELEC)=115.995 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=4.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2378.309 E(kin)=7031.813 temperature=472.093 | | Etotal =-9410.122 grad(E)=34.398 E(BOND)=2273.200 E(ANGL)=1954.864 | | E(DIHE)=2313.254 E(IMPR)=234.194 E(VDW )=517.715 E(ELEC)=-16750.076 | | E(HARM)=0.000 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=34.487 | | 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)=-2383.883 E(kin)=7077.241 temperature=475.142 | | Etotal =-9461.124 grad(E)=34.285 E(BOND)=2263.850 E(ANGL)=1959.587 | | E(DIHE)=2317.441 E(IMPR)=224.165 E(VDW )=565.589 E(ELEC)=-16843.364 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=39.580 | | 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)=12.499 E(kin)=36.672 temperature=2.462 | | Etotal =35.955 grad(E)=0.221 E(BOND)=38.620 E(ANGL)=26.619 | | E(DIHE)=11.679 E(IMPR)=6.707 E(VDW )=39.950 E(ELEC)=46.827 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2206.463 E(kin)=7091.345 temperature=476.089 | | Etotal =-9297.807 grad(E)=34.524 E(BOND)=2284.742 E(ANGL)=1977.822 | | E(DIHE)=2317.910 E(IMPR)=222.643 E(VDW )=488.682 E(ELEC)=-16644.754 | | E(HARM)=0.000 E(CDIH)=13.607 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.828 E(kin)=48.471 temperature=3.254 | | Etotal =148.771 grad(E)=0.295 E(BOND)=42.055 E(ANGL)=49.094 | | E(DIHE)=10.840 E(IMPR)=12.014 E(VDW )=61.421 E(ELEC)=154.233 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.03893 -0.01228 0.08664 ang. mom. [amu A/ps] : 35563.04907 228281.33386 -15709.36119 kin. ener. [Kcal/mol] : 2.73875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-2608.792 E(kin)=6694.187 temperature=449.425 | | Etotal =-9302.979 grad(E)=34.025 E(BOND)=2236.089 E(ANGL)=2005.441 | | E(DIHE)=2313.254 E(IMPR)=327.871 E(VDW )=517.715 E(ELEC)=-16750.076 | | E(HARM)=0.000 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=34.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3002.571 E(kin)=6664.221 temperature=447.414 | | Etotal =-9666.792 grad(E)=33.712 E(BOND)=2182.745 E(ANGL)=1821.039 | | E(DIHE)=2293.351 E(IMPR)=244.638 E(VDW )=440.490 E(ELEC)=-16708.351 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=45.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2838.655 E(kin)=6750.097 temperature=453.179 | | Etotal =-9588.752 grad(E)=33.651 E(BOND)=2172.526 E(ANGL)=1871.590 | | E(DIHE)=2300.328 E(IMPR)=262.473 E(VDW )=502.368 E(ELEC)=-16754.281 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=44.874 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.126 E(kin)=52.851 temperature=3.548 | | Etotal =128.022 grad(E)=0.372 E(BOND)=46.378 E(ANGL)=56.099 | | E(DIHE)=11.245 E(IMPR)=19.333 E(VDW )=57.098 E(ELEC)=34.525 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=6.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3034.806 E(kin)=6699.789 temperature=449.801 | | Etotal =-9734.594 grad(E)=33.338 E(BOND)=2110.744 E(ANGL)=1865.235 | | E(DIHE)=2316.132 E(IMPR)=244.372 E(VDW )=443.380 E(ELEC)=-16755.701 | | E(HARM)=0.000 E(CDIH)=10.489 E(NCS )=0.000 E(NOE )=30.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3031.783 E(kin)=6707.476 temperature=450.318 | | Etotal =-9739.260 grad(E)=33.414 E(BOND)=2142.695 E(ANGL)=1842.508 | | E(DIHE)=2301.573 E(IMPR)=240.268 E(VDW )=430.241 E(ELEC)=-16750.722 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=41.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.454 E(kin)=28.823 temperature=1.935 | | Etotal =29.131 grad(E)=0.201 E(BOND)=28.345 E(ANGL)=33.998 | | E(DIHE)=7.947 E(IMPR)=10.320 E(VDW )=18.889 E(ELEC)=47.306 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=4.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2935.219 E(kin)=6728.787 temperature=451.748 | | Etotal =-9664.006 grad(E)=33.532 E(BOND)=2157.610 E(ANGL)=1857.049 | | E(DIHE)=2300.951 E(IMPR)=251.370 E(VDW )=466.304 E(ELEC)=-16752.501 | | E(HARM)=0.000 E(CDIH)=12.116 E(NCS )=0.000 E(NOE )=43.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.344 E(kin)=47.604 temperature=3.196 | | Etotal =119.508 grad(E)=0.321 E(BOND)=41.227 E(ANGL)=48.610 | | E(DIHE)=9.756 E(IMPR)=19.063 E(VDW )=55.759 E(ELEC)=41.450 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=5.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3142.150 E(kin)=6687.122 temperature=448.951 | | Etotal =-9829.271 grad(E)=33.530 E(BOND)=2126.265 E(ANGL)=1893.515 | | E(DIHE)=2269.862 E(IMPR)=244.237 E(VDW )=498.294 E(ELEC)=-16916.434 | | E(HARM)=0.000 E(CDIH)=17.561 E(NCS )=0.000 E(NOE )=37.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3032.252 E(kin)=6717.073 temperature=450.962 | | Etotal =-9749.325 grad(E)=33.358 E(BOND)=2140.595 E(ANGL)=1854.789 | | E(DIHE)=2281.861 E(IMPR)=236.202 E(VDW )=501.589 E(ELEC)=-16818.566 | | E(HARM)=0.000 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=40.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.752 E(kin)=38.334 temperature=2.574 | | Etotal =69.628 grad(E)=0.256 E(BOND)=28.960 E(ANGL)=27.085 | | E(DIHE)=11.100 E(IMPR)=6.926 E(VDW )=37.186 E(ELEC)=85.810 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2967.563 E(kin)=6724.882 temperature=451.486 | | Etotal =-9692.446 grad(E)=33.474 E(BOND)=2151.939 E(ANGL)=1856.295 | | E(DIHE)=2294.588 E(IMPR)=246.314 E(VDW )=478.066 E(ELEC)=-16774.523 | | E(HARM)=0.000 E(CDIH)=12.810 E(NCS )=0.000 E(NOE )=42.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.097 E(kin)=45.067 temperature=3.026 | | Etotal =112.939 grad(E)=0.312 E(BOND)=38.432 E(ANGL)=42.673 | | E(DIHE)=13.620 E(IMPR)=17.589 E(VDW )=53.012 E(ELEC)=67.600 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3175.741 E(kin)=6690.177 temperature=449.156 | | Etotal =-9865.918 grad(E)=33.006 E(BOND)=2081.004 E(ANGL)=1859.904 | | E(DIHE)=2290.125 E(IMPR)=244.392 E(VDW )=454.875 E(ELEC)=-16839.621 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=35.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3182.750 E(kin)=6705.981 temperature=450.217 | | Etotal =-9888.731 grad(E)=33.077 E(BOND)=2117.217 E(ANGL)=1827.543 | | E(DIHE)=2293.893 E(IMPR)=238.244 E(VDW )=437.893 E(ELEC)=-16859.178 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=40.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.055 E(kin)=27.879 temperature=1.872 | | Etotal =26.402 grad(E)=0.180 E(BOND)=26.176 E(ANGL)=28.991 | | E(DIHE)=10.094 E(IMPR)=9.558 E(VDW )=20.084 E(ELEC)=29.607 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=5.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3021.360 E(kin)=6720.157 temperature=451.169 | | Etotal =-9741.517 grad(E)=33.375 E(BOND)=2143.258 E(ANGL)=1849.107 | | E(DIHE)=2294.414 E(IMPR)=244.297 E(VDW )=468.023 E(ELEC)=-16795.687 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=41.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.715 E(kin)=42.245 temperature=2.836 | | Etotal =130.248 grad(E)=0.333 E(BOND)=38.796 E(ANGL)=41.603 | | E(DIHE)=12.833 E(IMPR)=16.343 E(VDW )=50.112 E(ELEC)=70.641 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.03279 -0.03856 -0.04520 ang. mom. [amu A/ps] : 21368.97181 96534.81554 9870.94283 kin. ener. [Kcal/mol] : 1.37490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-3396.171 E(kin)=6356.718 temperature=426.769 | | Etotal =-9752.889 grad(E)=32.738 E(BOND)=2047.919 E(ANGL)=1908.262 | | E(DIHE)=2290.125 E(IMPR)=342.148 E(VDW )=454.875 E(ELEC)=-16839.621 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=35.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3826.492 E(kin)=6302.054 temperature=423.099 | | Etotal =-10128.546 grad(E)=32.651 E(BOND)=2041.248 E(ANGL)=1752.555 | | E(DIHE)=2293.025 E(IMPR)=250.350 E(VDW )=487.552 E(ELEC)=-17009.285 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=46.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3659.675 E(kin)=6383.902 temperature=428.594 | | Etotal =-10043.577 grad(E)=32.095 E(BOND)=2061.167 E(ANGL)=1777.809 | | E(DIHE)=2295.196 E(IMPR)=268.331 E(VDW )=440.533 E(ELEC)=-16941.877 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=42.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.892 E(kin)=54.093 temperature=3.632 | | Etotal =118.927 grad(E)=0.571 E(BOND)=44.874 E(ANGL)=56.347 | | E(DIHE)=5.902 E(IMPR)=18.798 E(VDW )=25.548 E(ELEC)=57.493 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=6.598 | | 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 612646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4026.390 E(kin)=6286.312 temperature=422.042 | | Etotal =-10312.702 grad(E)=32.057 E(BOND)=2004.454 E(ANGL)=1727.522 | | E(DIHE)=2301.781 E(IMPR)=270.915 E(VDW )=523.872 E(ELEC)=-17184.793 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=36.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3927.300 E(kin)=6353.333 temperature=426.542 | | Etotal =-10280.633 grad(E)=31.771 E(BOND)=2032.236 E(ANGL)=1726.676 | | E(DIHE)=2282.806 E(IMPR)=258.370 E(VDW )=498.066 E(ELEC)=-17129.626 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=39.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.703 E(kin)=44.208 temperature=2.968 | | Etotal =81.557 grad(E)=0.384 E(BOND)=43.185 E(ANGL)=36.106 | | E(DIHE)=6.768 E(IMPR)=12.460 E(VDW )=13.675 E(ELEC)=66.179 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3793.488 E(kin)=6368.618 temperature=427.568 | | Etotal =-10162.105 grad(E)=31.933 E(BOND)=2046.701 E(ANGL)=1752.243 | | E(DIHE)=2289.001 E(IMPR)=263.350 E(VDW )=469.299 E(ELEC)=-17035.752 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=41.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.900 E(kin)=51.709 temperature=3.472 | | Etotal =156.354 grad(E)=0.513 E(BOND)=46.352 E(ANGL)=53.786 | | E(DIHE)=8.871 E(IMPR)=16.707 E(VDW )=35.318 E(ELEC)=112.494 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4138.679 E(kin)=6302.227 temperature=423.111 | | Etotal =-10440.906 grad(E)=31.780 E(BOND)=1997.793 E(ANGL)=1700.354 | | E(DIHE)=2283.263 E(IMPR)=257.835 E(VDW )=557.464 E(ELEC)=-17297.227 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=43.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4078.797 E(kin)=6344.609 temperature=425.956 | | Etotal =-10423.406 grad(E)=31.572 E(BOND)=2018.000 E(ANGL)=1706.147 | | E(DIHE)=2289.061 E(IMPR)=256.961 E(VDW )=555.289 E(ELEC)=-17303.754 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=42.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.539 E(kin)=31.320 temperature=2.103 | | Etotal =51.607 grad(E)=0.319 E(BOND)=40.512 E(ANGL)=36.261 | | E(DIHE)=11.016 E(IMPR)=11.228 E(VDW )=27.102 E(ELEC)=48.307 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3888.591 E(kin)=6360.615 temperature=427.030 | | Etotal =-10249.205 grad(E)=31.812 E(BOND)=2037.134 E(ANGL)=1736.878 | | E(DIHE)=2289.021 E(IMPR)=261.221 E(VDW )=497.963 E(ELEC)=-17125.086 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=41.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.401 E(kin)=47.303 temperature=3.176 | | Etotal =179.884 grad(E)=0.488 E(BOND)=46.503 E(ANGL)=53.283 | | E(DIHE)=9.639 E(IMPR)=15.400 E(VDW )=52.150 E(ELEC)=158.668 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4095.200 E(kin)=6335.011 temperature=425.312 | | Etotal =-10430.211 grad(E)=31.477 E(BOND)=1990.840 E(ANGL)=1722.156 | | E(DIHE)=2281.869 E(IMPR)=245.906 E(VDW )=525.988 E(ELEC)=-17233.597 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=27.306 | | 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)=-4112.376 E(kin)=6324.943 temperature=424.636 | | Etotal =-10437.319 grad(E)=31.502 E(BOND)=2013.544 E(ANGL)=1715.562 | | E(DIHE)=2280.386 E(IMPR)=253.075 E(VDW )=534.111 E(ELEC)=-17289.280 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=44.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.458 E(kin)=31.404 temperature=2.108 | | Etotal =34.018 grad(E)=0.243 E(BOND)=50.101 E(ANGL)=26.615 | | E(DIHE)=8.441 E(IMPR)=9.445 E(VDW )=30.726 E(ELEC)=43.000 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=9.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3944.537 E(kin)=6351.697 temperature=426.432 | | Etotal =-10296.234 grad(E)=31.735 E(BOND)=2031.237 E(ANGL)=1731.549 | | E(DIHE)=2286.862 E(IMPR)=259.184 E(VDW )=507.000 E(ELEC)=-17166.134 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=42.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.698 E(kin)=46.512 temperature=3.123 | | Etotal =176.616 grad(E)=0.460 E(BOND)=48.516 E(ANGL)=48.904 | | E(DIHE)=10.074 E(IMPR)=14.581 E(VDW )=50.207 E(ELEC)=156.202 | | E(HARM)=0.000 E(CDIH)=4.073 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] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.00041 0.00831 -0.05086 ang. mom. [amu A/ps] : 242914.51227-112242.67885 11669.08671 kin. ener. [Kcal/mol] : 0.79296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-4307.541 E(kin)=6008.978 temperature=403.423 | | Etotal =-10316.519 grad(E)=31.239 E(BOND)=1959.174 E(ANGL)=1769.152 | | E(DIHE)=2281.869 E(IMPR)=344.268 E(VDW )=525.988 E(ELEC)=-17233.597 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=27.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4710.605 E(kin)=6019.747 temperature=404.146 | | Etotal =-10730.352 grad(E)=30.463 E(BOND)=1919.060 E(ANGL)=1589.559 | | E(DIHE)=2244.208 E(IMPR)=268.822 E(VDW )=547.516 E(ELEC)=-17351.944 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=40.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4541.379 E(kin)=6007.678 temperature=403.335 | | Etotal =-10549.057 grad(E)=30.928 E(BOND)=1945.299 E(ANGL)=1681.049 | | E(DIHE)=2273.823 E(IMPR)=279.778 E(VDW )=516.721 E(ELEC)=-17295.725 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=39.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.325 E(kin)=41.436 temperature=2.782 | | Etotal =125.042 grad(E)=0.333 E(BOND)=43.356 E(ANGL)=56.876 | | E(DIHE)=13.807 E(IMPR)=23.456 E(VDW )=22.057 E(ELEC)=42.351 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4945.596 E(kin)=5974.119 temperature=401.082 | | Etotal =-10919.715 grad(E)=30.258 E(BOND)=1927.785 E(ANGL)=1535.070 | | E(DIHE)=2279.114 E(IMPR)=249.624 E(VDW )=606.223 E(ELEC)=-17555.086 | | E(HARM)=0.000 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4827.412 E(kin)=5985.621 temperature=401.855 | | Etotal =-10813.033 grad(E)=30.638 E(BOND)=1919.994 E(ANGL)=1620.648 | | E(DIHE)=2274.050 E(IMPR)=258.926 E(VDW )=578.410 E(ELEC)=-17517.473 | | E(HARM)=0.000 E(CDIH)=13.600 E(NCS )=0.000 E(NOE )=38.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.964 E(kin)=36.115 temperature=2.425 | | Etotal =80.616 grad(E)=0.272 E(BOND)=49.648 E(ANGL)=38.913 | | E(DIHE)=9.280 E(IMPR)=10.135 E(VDW )=41.593 E(ELEC)=94.966 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=4.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4684.395 E(kin)=5996.649 temperature=402.595 | | Etotal =-10681.045 grad(E)=30.783 E(BOND)=1932.647 E(ANGL)=1650.849 | | E(DIHE)=2273.937 E(IMPR)=269.352 E(VDW )=547.565 E(ELEC)=-17406.599 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=38.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.154 E(kin)=40.401 temperature=2.712 | | Etotal =168.784 grad(E)=0.337 E(BOND)=48.295 E(ANGL)=57.329 | | E(DIHE)=11.764 E(IMPR)=20.861 E(VDW )=45.383 E(ELEC)=133.038 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=5.176 | | 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 621690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5025.949 E(kin)=5965.902 temperature=400.531 | | Etotal =-10991.851 grad(E)=30.150 E(BOND)=1910.453 E(ANGL)=1567.127 | | E(DIHE)=2289.173 E(IMPR)=256.975 E(VDW )=652.200 E(ELEC)=-17725.086 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=46.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4990.580 E(kin)=5968.141 temperature=400.681 | | Etotal =-10958.721 grad(E)=30.365 E(BOND)=1892.718 E(ANGL)=1592.331 | | E(DIHE)=2278.235 E(IMPR)=266.735 E(VDW )=617.090 E(ELEC)=-17657.030 | | E(HARM)=0.000 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=39.494 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.570 E(kin)=29.546 temperature=1.984 | | Etotal =36.234 grad(E)=0.218 E(BOND)=42.292 E(ANGL)=31.848 | | E(DIHE)=10.627 E(IMPR)=11.463 E(VDW )=24.305 E(ELEC)=44.959 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=7.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4786.457 E(kin)=5987.147 temperature=401.957 | | Etotal =-10773.604 grad(E)=30.644 E(BOND)=1919.337 E(ANGL)=1631.343 | | E(DIHE)=2275.369 E(IMPR)=268.480 E(VDW )=570.740 E(ELEC)=-17490.076 | | E(HARM)=0.000 E(CDIH)=12.040 E(NCS )=0.000 E(NOE )=39.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.451 E(kin)=39.494 temperature=2.651 | | Etotal =191.217 grad(E)=0.361 E(BOND)=50.054 E(ANGL)=57.360 | | E(DIHE)=11.576 E(IMPR)=18.315 E(VDW )=51.421 E(ELEC)=162.511 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5068.153 E(kin)=5929.618 temperature=398.095 | | Etotal =-10997.771 grad(E)=30.393 E(BOND)=1949.752 E(ANGL)=1555.058 | | E(DIHE)=2266.573 E(IMPR)=266.523 E(VDW )=610.798 E(ELEC)=-17690.348 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=36.036 | | 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)=-5029.795 E(kin)=5962.898 temperature=400.329 | | Etotal =-10992.693 grad(E)=30.305 E(BOND)=1898.303 E(ANGL)=1598.441 | | E(DIHE)=2279.999 E(IMPR)=261.147 E(VDW )=639.916 E(ELEC)=-17720.455 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=38.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.976 E(kin)=38.697 temperature=2.598 | | Etotal =45.430 grad(E)=0.173 E(BOND)=46.377 E(ANGL)=29.040 | | E(DIHE)=12.686 E(IMPR)=6.642 E(VDW )=18.103 E(ELEC)=39.414 | | E(HARM)=0.000 E(CDIH)=3.542 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 200 steps ----------------------------- | E(kin)+E(total)=-4847.292 E(kin)=5981.084 temperature=401.550 | | Etotal =-10828.376 grad(E)=30.559 E(BOND)=1914.079 E(ANGL)=1623.118 | | E(DIHE)=2276.527 E(IMPR)=266.647 E(VDW )=588.034 E(ELEC)=-17547.671 | | E(HARM)=0.000 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=39.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.225 E(kin)=40.675 temperature=2.731 | | Etotal =192.195 grad(E)=0.356 E(BOND)=49.997 E(ANGL)=53.679 | | E(DIHE)=12.032 E(IMPR)=16.513 E(VDW )=54.427 E(ELEC)=173.630 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=5.847 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.05432 0.05743 0.01034 ang. mom. [amu A/ps] : -54332.37996 1371.61166 85568.11120 kin. ener. [Kcal/mol] : 1.89772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-5239.431 E(kin)=5641.216 temperature=378.732 | | Etotal =-10880.648 grad(E)=30.224 E(BOND)=1918.519 E(ANGL)=1596.804 | | E(DIHE)=2266.573 E(IMPR)=373.132 E(VDW )=610.798 E(ELEC)=-17690.348 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=36.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5771.536 E(kin)=5542.122 temperature=372.080 | | Etotal =-11313.659 grad(E)=30.072 E(BOND)=1939.208 E(ANGL)=1521.625 | | E(DIHE)=2271.935 E(IMPR)=257.070 E(VDW )=626.998 E(ELEC)=-17973.665 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=36.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5528.098 E(kin)=5649.479 temperature=379.287 | | Etotal =-11177.577 grad(E)=30.245 E(BOND)=1914.548 E(ANGL)=1550.371 | | E(DIHE)=2269.422 E(IMPR)=283.144 E(VDW )=611.439 E(ELEC)=-17854.611 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=37.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.273 E(kin)=44.611 temperature=2.995 | | Etotal =164.429 grad(E)=0.269 E(BOND)=38.548 E(ANGL)=40.160 | | E(DIHE)=5.398 E(IMPR)=30.503 E(VDW )=15.613 E(ELEC)=82.397 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5910.249 E(kin)=5657.743 temperature=379.842 | | Etotal =-11567.992 grad(E)=29.405 E(BOND)=1861.456 E(ANGL)=1431.033 | | E(DIHE)=2265.582 E(IMPR)=251.185 E(VDW )=765.910 E(ELEC)=-18191.997 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=43.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5852.969 E(kin)=5604.487 temperature=376.267 | | Etotal =-11457.456 grad(E)=29.833 E(BOND)=1878.505 E(ANGL)=1487.985 | | E(DIHE)=2268.701 E(IMPR)=259.390 E(VDW )=700.140 E(ELEC)=-18103.456 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=40.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.617 E(kin)=32.218 temperature=2.163 | | Etotal =46.976 grad(E)=0.209 E(BOND)=32.857 E(ANGL)=19.278 | | E(DIHE)=5.642 E(IMPR)=13.281 E(VDW )=50.952 E(ELEC)=74.031 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5690.534 E(kin)=5626.983 temperature=377.777 | | Etotal =-11317.516 grad(E)=30.039 E(BOND)=1896.526 E(ANGL)=1519.178 | | E(DIHE)=2269.061 E(IMPR)=271.267 E(VDW )=655.790 E(ELEC)=-17979.034 | | E(HARM)=0.000 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=39.068 | | 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 100 steps ----------------------- | E(kin)+E(total)=205.787 E(kin)=44.946 temperature=3.018 | | Etotal =184.945 grad(E)=0.317 E(BOND)=40.094 E(ANGL)=44.331 | | E(DIHE)=5.533 E(IMPR)=26.353 E(VDW )=58.197 E(ELEC)=147.023 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=5.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6029.895 E(kin)=5578.786 temperature=374.541 | | Etotal =-11608.681 grad(E)=29.530 E(BOND)=1844.732 E(ANGL)=1489.523 | | E(DIHE)=2249.757 E(IMPR)=272.044 E(VDW )=718.499 E(ELEC)=-18230.258 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=41.092 | | 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)=-5959.323 E(kin)=5598.914 temperature=375.892 | | Etotal =-11558.237 grad(E)=29.727 E(BOND)=1866.752 E(ANGL)=1495.119 | | E(DIHE)=2257.377 E(IMPR)=256.384 E(VDW )=737.949 E(ELEC)=-18222.758 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=40.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.986 E(kin)=38.487 temperature=2.584 | | Etotal =57.193 grad(E)=0.268 E(BOND)=26.802 E(ANGL)=29.728 | | E(DIHE)=7.598 E(IMPR)=11.094 E(VDW )=50.807 E(ELEC)=19.350 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5780.130 E(kin)=5617.626 temperature=377.149 | | Etotal =-11397.757 grad(E)=29.935 E(BOND)=1886.602 E(ANGL)=1511.158 | | E(DIHE)=2265.166 E(IMPR)=266.306 E(VDW )=683.176 E(ELEC)=-18060.275 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=39.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.837 E(kin)=44.895 temperature=3.014 | | Etotal =191.756 grad(E)=0.336 E(BOND)=38.835 E(ANGL)=41.634 | | E(DIHE)=8.366 E(IMPR)=23.521 E(VDW )=67.959 E(ELEC)=166.540 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6031.004 E(kin)=5535.228 temperature=371.617 | | Etotal =-11566.232 grad(E)=29.969 E(BOND)=1884.344 E(ANGL)=1550.347 | | E(DIHE)=2252.361 E(IMPR)=256.024 E(VDW )=660.875 E(ELEC)=-18217.862 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=37.957 | | 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)=-6022.548 E(kin)=5586.074 temperature=375.030 | | Etotal =-11608.623 grad(E)=29.672 E(BOND)=1869.636 E(ANGL)=1485.292 | | E(DIHE)=2255.013 E(IMPR)=260.696 E(VDW )=709.242 E(ELEC)=-18239.306 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=40.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.269 E(kin)=31.247 temperature=2.098 | | Etotal =37.824 grad(E)=0.206 E(BOND)=33.444 E(ANGL)=28.621 | | E(DIHE)=10.097 E(IMPR)=7.575 E(VDW )=40.721 E(ELEC)=34.216 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5840.735 E(kin)=5609.738 temperature=376.619 | | Etotal =-11450.473 grad(E)=29.869 E(BOND)=1882.360 E(ANGL)=1504.692 | | E(DIHE)=2262.628 E(IMPR)=264.904 E(VDW )=689.693 E(ELEC)=-18105.033 | | E(HARM)=0.000 E(CDIH)=10.632 E(NCS )=0.000 E(NOE )=39.651 | | 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 200 steps ----------------------- | E(kin)+E(total)=211.712 E(kin)=44.073 temperature=2.959 | | Etotal =190.454 grad(E)=0.329 E(BOND)=38.271 E(ANGL)=40.377 | | E(DIHE)=9.865 E(IMPR)=20.861 E(VDW )=63.291 E(ELEC)=164.634 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=5.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.00078 -0.05794 0.00987 ang. mom. [amu A/ps] : 6301.98385 67542.79345 119972.30790 kin. ener. [Kcal/mol] : 1.03175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-6309.362 E(kin)=5140.948 temperature=345.146 | | Etotal =-11450.310 grad(E)=29.872 E(BOND)=1853.072 E(ANGL)=1595.132 | | E(DIHE)=2252.361 E(IMPR)=358.434 E(VDW )=660.875 E(ELEC)=-18217.862 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=37.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6667.097 E(kin)=5265.668 temperature=353.519 | | Etotal =-11932.765 grad(E)=28.748 E(BOND)=1773.434 E(ANGL)=1435.955 | | E(DIHE)=2253.025 E(IMPR)=257.531 E(VDW )=819.385 E(ELEC)=-18524.884 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=46.937 | | 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)=-6509.441 E(kin)=5259.078 temperature=353.077 | | Etotal =-11768.519 grad(E)=29.197 E(BOND)=1806.940 E(ANGL)=1468.063 | | E(DIHE)=2253.929 E(IMPR)=281.287 E(VDW )=826.812 E(ELEC)=-18456.552 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=40.533 | | 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)=110.858 E(kin)=44.439 temperature=2.983 | | Etotal =106.781 grad(E)=0.258 E(BOND)=34.292 E(ANGL)=37.442 | | E(DIHE)=5.342 E(IMPR)=21.929 E(VDW )=62.655 E(ELEC)=106.275 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=6.221 | | 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 633328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6792.429 E(kin)=5157.923 temperature=346.286 | | Etotal =-11950.352 grad(E)=28.893 E(BOND)=1864.411 E(ANGL)=1391.343 | | E(DIHE)=2279.696 E(IMPR)=263.796 E(VDW )=768.059 E(ELEC)=-18571.009 | | E(HARM)=0.000 E(CDIH)=14.837 E(NCS )=0.000 E(NOE )=38.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6747.359 E(kin)=5225.969 temperature=350.854 | | Etotal =-11973.328 grad(E)=28.862 E(BOND)=1777.331 E(ANGL)=1416.974 | | E(DIHE)=2271.751 E(IMPR)=260.618 E(VDW )=767.147 E(ELEC)=-18518.110 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=40.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.741 E(kin)=33.507 temperature=2.250 | | Etotal =56.074 grad(E)=0.163 E(BOND)=30.981 E(ANGL)=25.573 | | E(DIHE)=6.361 E(IMPR)=7.525 E(VDW )=37.288 E(ELEC)=28.240 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6628.400 E(kin)=5242.524 temperature=351.966 | | Etotal =-11870.923 grad(E)=29.030 E(BOND)=1792.136 E(ANGL)=1442.519 | | E(DIHE)=2262.840 E(IMPR)=270.953 E(VDW )=796.980 E(ELEC)=-18487.331 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=40.724 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.264 E(kin)=42.694 temperature=2.866 | | Etotal =133.266 grad(E)=0.273 E(BOND)=35.875 E(ANGL)=40.994 | | E(DIHE)=10.672 E(IMPR)=19.380 E(VDW )=59.565 E(ELEC)=83.626 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6902.946 E(kin)=5286.811 temperature=354.939 | | Etotal =-12189.757 grad(E)=28.189 E(BOND)=1799.207 E(ANGL)=1346.078 | | E(DIHE)=2289.282 E(IMPR)=224.996 E(VDW )=803.721 E(ELEC)=-18716.511 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=52.620 | | 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)=-6846.099 E(kin)=5229.350 temperature=351.081 | | Etotal =-12075.449 grad(E)=28.679 E(BOND)=1767.171 E(ANGL)=1408.803 | | E(DIHE)=2282.302 E(IMPR)=261.031 E(VDW )=713.163 E(ELEC)=-18561.729 | | E(HARM)=0.000 E(CDIH)=11.354 E(NCS )=0.000 E(NOE )=42.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.426 E(kin)=39.465 temperature=2.650 | | Etotal =58.346 grad(E)=0.299 E(BOND)=28.893 E(ANGL)=26.210 | | E(DIHE)=6.320 E(IMPR)=13.542 E(VDW )=43.177 E(ELEC)=58.403 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6700.966 E(kin)=5238.132 temperature=351.671 | | Etotal =-11939.099 grad(E)=28.913 E(BOND)=1783.814 E(ANGL)=1431.280 | | E(DIHE)=2269.327 E(IMPR)=267.645 E(VDW )=769.041 E(ELEC)=-18512.130 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=41.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.337 E(kin)=42.106 temperature=2.827 | | Etotal =149.233 grad(E)=0.327 E(BOND)=35.704 E(ANGL)=40.024 | | E(DIHE)=13.169 E(IMPR)=18.259 E(VDW )=67.438 E(ELEC)=83.840 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6928.159 E(kin)=5229.487 temperature=351.090 | | Etotal =-12157.646 grad(E)=28.432 E(BOND)=1788.949 E(ANGL)=1380.608 | | E(DIHE)=2265.790 E(IMPR)=248.548 E(VDW )=900.622 E(ELEC)=-18784.775 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=33.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6966.437 E(kin)=5215.277 temperature=350.136 | | Etotal =-12181.714 grad(E)=28.549 E(BOND)=1766.447 E(ANGL)=1402.329 | | E(DIHE)=2272.801 E(IMPR)=251.785 E(VDW )=875.854 E(ELEC)=-18798.686 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=36.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.962 E(kin)=37.653 temperature=2.528 | | Etotal =39.574 grad(E)=0.228 E(BOND)=31.018 E(ANGL)=22.436 | | E(DIHE)=10.449 E(IMPR)=10.072 E(VDW )=27.340 E(ELEC)=33.328 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=7.230 | | 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)=-6767.334 E(kin)=5232.419 temperature=351.287 | | Etotal =-11999.752 grad(E)=28.822 E(BOND)=1779.472 E(ANGL)=1424.042 | | E(DIHE)=2270.196 E(IMPR)=263.680 E(VDW )=795.744 E(ELEC)=-18583.769 | | E(HARM)=0.000 E(CDIH)=10.769 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.661 E(kin)=42.215 temperature=2.834 | | Etotal =167.723 grad(E)=0.343 E(BOND)=35.400 E(ANGL)=38.528 | | E(DIHE)=12.634 E(IMPR)=17.960 E(VDW )=75.743 E(ELEC)=144.727 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.01335 -0.03444 -0.00043 ang. mom. [amu A/ps] : 95936.05876 182117.79695 307757.25863 kin. ener. [Kcal/mol] : 0.40742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-7098.417 E(kin)=4946.906 temperature=332.119 | | Etotal =-12045.323 grad(E)=28.377 E(BOND)=1760.444 E(ANGL)=1422.017 | | E(DIHE)=2265.790 E(IMPR)=347.967 E(VDW )=900.622 E(ELEC)=-18784.775 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=33.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7597.352 E(kin)=4886.553 temperature=328.067 | | Etotal =-12483.905 grad(E)=27.864 E(BOND)=1737.092 E(ANGL)=1312.859 | | E(DIHE)=2277.280 E(IMPR)=247.632 E(VDW )=808.617 E(ELEC)=-18928.412 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=47.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7387.835 E(kin)=4901.845 temperature=329.094 | | Etotal =-12289.680 grad(E)=28.086 E(BOND)=1755.684 E(ANGL)=1357.393 | | E(DIHE)=2272.455 E(IMPR)=272.083 E(VDW )=845.503 E(ELEC)=-18847.311 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=41.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.270 E(kin)=32.208 temperature=2.162 | | Etotal =133.822 grad(E)=0.273 E(BOND)=27.356 E(ANGL)=34.906 | | E(DIHE)=8.454 E(IMPR)=19.552 E(VDW )=38.543 E(ELEC)=52.338 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=4.148 | | 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 638294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7715.545 E(kin)=4804.624 temperature=322.566 | | Etotal =-12520.169 grad(E)=27.885 E(BOND)=1766.281 E(ANGL)=1311.377 | | E(DIHE)=2260.807 E(IMPR)=253.950 E(VDW )=887.508 E(ELEC)=-19056.161 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=42.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7683.743 E(kin)=4853.228 temperature=325.830 | | Etotal =-12536.971 grad(E)=27.703 E(BOND)=1715.936 E(ANGL)=1305.180 | | E(DIHE)=2270.036 E(IMPR)=263.682 E(VDW )=817.489 E(ELEC)=-18965.351 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=42.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.413 E(kin)=29.734 temperature=1.996 | | Etotal =45.935 grad(E)=0.182 E(BOND)=23.587 E(ANGL)=25.576 | | E(DIHE)=4.698 E(IMPR)=11.195 E(VDW )=41.998 E(ELEC)=65.301 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7535.789 E(kin)=4877.537 temperature=327.462 | | Etotal =-12413.325 grad(E)=27.894 E(BOND)=1735.810 E(ANGL)=1331.286 | | E(DIHE)=2271.245 E(IMPR)=267.883 E(VDW )=831.496 E(ELEC)=-18906.331 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=42.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.232 E(kin)=39.391 temperature=2.645 | | Etotal =159.052 grad(E)=0.301 E(BOND)=32.362 E(ANGL)=40.222 | | E(DIHE)=6.945 E(IMPR)=16.476 E(VDW )=42.672 E(ELEC)=83.577 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7786.922 E(kin)=4873.284 temperature=327.176 | | Etotal =-12660.206 grad(E)=27.375 E(BOND)=1712.599 E(ANGL)=1283.309 | | E(DIHE)=2266.954 E(IMPR)=253.512 E(VDW )=893.610 E(ELEC)=-19115.919 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=36.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7775.401 E(kin)=4850.768 temperature=325.664 | | Etotal =-12626.169 grad(E)=27.591 E(BOND)=1712.443 E(ANGL)=1287.717 | | E(DIHE)=2270.205 E(IMPR)=245.715 E(VDW )=881.319 E(ELEC)=-19074.483 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=40.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.928 E(kin)=28.558 temperature=1.917 | | Etotal =38.049 grad(E)=0.127 E(BOND)=25.725 E(ANGL)=27.540 | | E(DIHE)=5.202 E(IMPR)=10.699 E(VDW )=13.640 E(ELEC)=25.179 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=10.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7615.660 E(kin)=4868.614 temperature=326.863 | | Etotal =-12484.273 grad(E)=27.793 E(BOND)=1728.021 E(ANGL)=1316.763 | | E(DIHE)=2270.899 E(IMPR)=260.493 E(VDW )=848.104 E(ELEC)=-18962.382 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=41.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.605 E(kin)=38.282 temperature=2.570 | | Etotal =165.574 grad(E)=0.293 E(BOND)=32.251 E(ANGL)=41.871 | | E(DIHE)=6.436 E(IMPR)=18.120 E(VDW )=42.750 E(ELEC)=105.600 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=7.731 | | 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 641614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7884.615 E(kin)=4825.451 temperature=323.965 | | Etotal =-12710.066 grad(E)=27.412 E(BOND)=1732.499 E(ANGL)=1293.478 | | E(DIHE)=2255.692 E(IMPR)=241.848 E(VDW )=889.330 E(ELEC)=-19163.333 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=35.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7822.191 E(kin)=4851.776 temperature=325.732 | | Etotal =-12673.967 grad(E)=27.494 E(BOND)=1698.660 E(ANGL)=1285.337 | | E(DIHE)=2258.094 E(IMPR)=254.232 E(VDW )=891.610 E(ELEC)=-19114.800 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=43.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.690 E(kin)=22.798 temperature=1.531 | | Etotal =37.191 grad(E)=0.182 E(BOND)=25.458 E(ANGL)=16.476 | | E(DIHE)=5.326 E(IMPR)=8.289 E(VDW )=35.187 E(ELEC)=33.625 | | E(HARM)=0.000 E(CDIH)=2.802 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)=-7667.293 E(kin)=4864.404 temperature=326.580 | | Etotal =-12531.697 grad(E)=27.718 E(BOND)=1720.681 E(ANGL)=1308.907 | | E(DIHE)=2267.698 E(IMPR)=258.928 E(VDW )=858.980 E(ELEC)=-19000.486 | | E(HARM)=0.000 E(CDIH)=11.505 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 200 steps ----------------------- | E(kin)+E(total)=186.659 E(kin)=35.808 temperature=2.404 | | Etotal =166.294 grad(E)=0.299 E(BOND)=33.223 E(ANGL)=39.597 | | E(DIHE)=8.300 E(IMPR)=16.455 E(VDW )=45.112 E(ELEC)=114.027 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=7.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.00232 -0.00191 0.02053 ang. mom. [amu A/ps] :-191014.00844-107398.21746 170446.02928 kin. ener. [Kcal/mol] : 0.12855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-8142.550 E(kin)=4460.302 temperature=299.450 | | Etotal =-12602.851 grad(E)=27.484 E(BOND)=1706.763 E(ANGL)=1332.226 | | E(DIHE)=2255.692 E(IMPR)=336.052 E(VDW )=889.330 E(ELEC)=-19163.333 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=35.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8540.544 E(kin)=4488.860 temperature=301.367 | | Etotal =-13029.404 grad(E)=26.959 E(BOND)=1632.828 E(ANGL)=1217.132 | | E(DIHE)=2263.619 E(IMPR)=259.582 E(VDW )=968.986 E(ELEC)=-19435.617 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=52.883 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8398.191 E(kin)=4518.240 temperature=303.340 | | Etotal =-12916.431 grad(E)=27.050 E(BOND)=1662.567 E(ANGL)=1249.286 | | E(DIHE)=2258.991 E(IMPR)=254.231 E(VDW )=888.216 E(ELEC)=-19283.174 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=43.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.492 E(kin)=37.388 temperature=2.510 | | Etotal =111.698 grad(E)=0.212 E(BOND)=21.573 E(ANGL)=27.521 | | E(DIHE)=5.220 E(IMPR)=19.882 E(VDW )=38.578 E(ELEC)=102.920 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8695.020 E(kin)=4493.279 temperature=301.664 | | Etotal =-13188.300 grad(E)=26.467 E(BOND)=1599.110 E(ANGL)=1192.556 | | E(DIHE)=2264.719 E(IMPR)=247.858 E(VDW )=923.375 E(ELEC)=-19456.590 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=33.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8614.304 E(kin)=4486.665 temperature=301.220 | | Etotal =-13100.970 grad(E)=26.751 E(BOND)=1643.357 E(ANGL)=1212.794 | | E(DIHE)=2265.077 E(IMPR)=237.792 E(VDW )=969.703 E(ELEC)=-19482.560 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=42.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.593 E(kin)=25.003 temperature=1.679 | | Etotal =44.848 grad(E)=0.134 E(BOND)=21.495 E(ANGL)=17.772 | | E(DIHE)=6.957 E(IMPR)=12.273 E(VDW )=64.442 E(ELEC)=52.592 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=5.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8506.248 E(kin)=4502.453 temperature=302.280 | | Etotal =-13008.700 grad(E)=26.901 E(BOND)=1652.962 E(ANGL)=1231.040 | | E(DIHE)=2262.034 E(IMPR)=246.012 E(VDW )=928.959 E(ELEC)=-19382.867 | | E(HARM)=0.000 E(CDIH)=10.131 E(NCS )=0.000 E(NOE )=43.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.337 E(kin)=35.507 temperature=2.384 | | Etotal =125.529 grad(E)=0.232 E(BOND)=23.579 E(ANGL)=29.488 | | E(DIHE)=6.862 E(IMPR)=18.453 E(VDW )=66.937 E(ELEC)=128.910 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8743.889 E(kin)=4491.229 temperature=301.526 | | Etotal =-13235.118 grad(E)=26.250 E(BOND)=1614.464 E(ANGL)=1193.926 | | E(DIHE)=2268.711 E(IMPR)=235.128 E(VDW )=1002.353 E(ELEC)=-19605.329 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=44.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8710.209 E(kin)=4474.580 temperature=300.408 | | Etotal =-13184.789 grad(E)=26.608 E(BOND)=1637.438 E(ANGL)=1210.717 | | E(DIHE)=2275.608 E(IMPR)=229.184 E(VDW )=1011.580 E(ELEC)=-19606.050 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=44.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.141 E(kin)=31.680 temperature=2.127 | | Etotal =43.529 grad(E)=0.165 E(BOND)=29.531 E(ANGL)=29.828 | | E(DIHE)=6.188 E(IMPR)=10.079 E(VDW )=32.386 E(ELEC)=41.735 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8574.235 E(kin)=4493.162 temperature=301.656 | | Etotal =-13067.397 grad(E)=26.803 E(BOND)=1647.787 E(ANGL)=1224.266 | | E(DIHE)=2266.559 E(IMPR)=240.402 E(VDW )=956.500 E(ELEC)=-19457.261 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=43.482 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.784 E(kin)=36.711 temperature=2.465 | | Etotal =134.265 grad(E)=0.253 E(BOND)=26.738 E(ANGL)=31.113 | | E(DIHE)=9.225 E(IMPR)=17.995 E(VDW )=69.668 E(ELEC)=150.759 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8810.127 E(kin)=4512.952 temperature=302.985 | | Etotal =-13323.079 grad(E)=26.524 E(BOND)=1629.525 E(ANGL)=1194.578 | | E(DIHE)=2267.794 E(IMPR)=233.724 E(VDW )=989.122 E(ELEC)=-19680.603 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8749.985 E(kin)=4477.790 temperature=300.624 | | Etotal =-13227.775 grad(E)=26.571 E(BOND)=1630.713 E(ANGL)=1205.805 | | E(DIHE)=2267.139 E(IMPR)=238.197 E(VDW )=998.381 E(ELEC)=-19623.022 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=45.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.494 E(kin)=29.781 temperature=1.999 | | Etotal =41.822 grad(E)=0.165 E(BOND)=22.951 E(ANGL)=17.127 | | E(DIHE)=6.202 E(IMPR)=7.782 E(VDW )=17.775 E(ELEC)=33.390 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=9.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8618.172 E(kin)=4489.319 temperature=301.398 | | Etotal =-13107.491 grad(E)=26.745 E(BOND)=1643.519 E(ANGL)=1219.650 | | E(DIHE)=2266.704 E(IMPR)=239.851 E(VDW )=966.970 E(ELEC)=-19498.701 | | E(HARM)=0.000 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=44.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.767 E(kin)=35.732 temperature=2.399 | | Etotal =137.041 grad(E)=0.255 E(BOND)=26.880 E(ANGL)=29.381 | | E(DIHE)=8.574 E(IMPR)=16.091 E(VDW )=63.624 E(ELEC)=149.922 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.05500 0.02598 -0.00110 ang. mom. [amu A/ps] : -20994.11843 -97840.76096 45662.26587 kin. ener. [Kcal/mol] : 1.10520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-9140.534 E(kin)=4094.072 temperature=274.862 | | Etotal =-13234.606 grad(E)=26.689 E(BOND)=1607.884 E(ANGL)=1228.749 | | E(DIHE)=2267.794 E(IMPR)=309.666 E(VDW )=989.122 E(ELEC)=-19680.603 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9509.947 E(kin)=4119.889 temperature=276.596 | | Etotal =-13629.836 grad(E)=25.732 E(BOND)=1532.836 E(ANGL)=1152.797 | | E(DIHE)=2273.098 E(IMPR)=235.387 E(VDW )=1141.620 E(ELEC)=-20020.643 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=48.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9361.847 E(kin)=4141.453 temperature=278.043 | | Etotal =-13503.300 grad(E)=26.184 E(BOND)=1564.569 E(ANGL)=1171.469 | | E(DIHE)=2268.142 E(IMPR)=248.757 E(VDW )=1046.953 E(ELEC)=-19854.615 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=41.382 | | 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)=116.306 E(kin)=31.207 temperature=2.095 | | Etotal =102.155 grad(E)=0.235 E(BOND)=27.521 E(ANGL)=30.260 | | E(DIHE)=7.922 E(IMPR)=15.685 E(VDW )=42.494 E(ELEC)=106.951 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=6.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9657.319 E(kin)=4131.166 temperature=277.353 | | Etotal =-13788.485 grad(E)=25.393 E(BOND)=1506.651 E(ANGL)=1101.537 | | E(DIHE)=2265.894 E(IMPR)=211.088 E(VDW )=1101.736 E(ELEC)=-20028.454 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=45.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9595.104 E(kin)=4114.324 temperature=276.222 | | Etotal =-13709.428 grad(E)=25.862 E(BOND)=1547.418 E(ANGL)=1135.421 | | E(DIHE)=2267.885 E(IMPR)=207.950 E(VDW )=1102.352 E(ELEC)=-20025.193 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=44.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.881 E(kin)=24.652 temperature=1.655 | | Etotal =52.140 grad(E)=0.254 E(BOND)=28.335 E(ANGL)=19.341 | | E(DIHE)=6.322 E(IMPR)=10.552 E(VDW )=32.433 E(ELEC)=23.854 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=4.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9478.476 E(kin)=4127.889 temperature=277.133 | | Etotal =-13606.364 grad(E)=26.023 E(BOND)=1555.994 E(ANGL)=1153.445 | | E(DIHE)=2268.014 E(IMPR)=228.354 E(VDW )=1074.652 E(ELEC)=-19939.904 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=42.948 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.174 E(kin)=31.221 temperature=2.096 | | Etotal =131.146 grad(E)=0.293 E(BOND)=29.218 E(ANGL)=31.141 | | E(DIHE)=7.168 E(IMPR)=24.392 E(VDW )=46.862 E(ELEC)=115.230 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9733.183 E(kin)=4097.661 temperature=275.103 | | Etotal =-13830.844 grad(E)=25.551 E(BOND)=1488.004 E(ANGL)=1134.303 | | E(DIHE)=2246.920 E(IMPR)=240.382 E(VDW )=1145.037 E(ELEC)=-20137.821 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=45.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9699.619 E(kin)=4104.931 temperature=275.591 | | Etotal =-13804.549 grad(E)=25.704 E(BOND)=1532.633 E(ANGL)=1110.530 | | E(DIHE)=2264.951 E(IMPR)=215.290 E(VDW )=1110.027 E(ELEC)=-20092.246 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=44.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.028 E(kin)=27.860 temperature=1.870 | | Etotal =34.207 grad(E)=0.283 E(BOND)=22.708 E(ANGL)=23.745 | | E(DIHE)=12.473 E(IMPR)=11.500 E(VDW )=19.215 E(ELEC)=35.277 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9552.190 E(kin)=4120.236 temperature=276.619 | | Etotal =-13672.426 grad(E)=25.917 E(BOND)=1548.207 E(ANGL)=1139.140 | | E(DIHE)=2266.993 E(IMPR)=223.999 E(VDW )=1086.444 E(ELEC)=-19990.685 | | E(HARM)=0.000 E(CDIH)=9.990 E(NCS )=0.000 E(NOE )=43.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.639 E(kin)=32.027 temperature=2.150 | | Etotal =143.473 grad(E)=0.326 E(BOND)=29.364 E(ANGL)=35.266 | | E(DIHE)=9.391 E(IMPR)=21.878 E(VDW )=43.188 E(ELEC)=120.101 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9674.085 E(kin)=4086.775 temperature=274.372 | | Etotal =-13760.860 grad(E)=25.844 E(BOND)=1555.745 E(ANGL)=1133.841 | | E(DIHE)=2264.435 E(IMPR)=221.929 E(VDW )=1069.634 E(ELEC)=-20055.420 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=42.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9731.673 E(kin)=4089.314 temperature=274.543 | | Etotal =-13820.987 grad(E)=25.621 E(BOND)=1536.237 E(ANGL)=1125.195 | | E(DIHE)=2251.270 E(IMPR)=229.443 E(VDW )=1099.603 E(ELEC)=-20116.377 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=43.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.914 E(kin)=28.778 temperature=1.932 | | Etotal =45.579 grad(E)=0.233 E(BOND)=22.723 E(ANGL)=18.294 | | E(DIHE)=8.742 E(IMPR)=8.872 E(VDW )=21.003 E(ELEC)=41.928 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=2.447 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9597.061 E(kin)=4112.505 temperature=276.100 | | Etotal =-13709.566 grad(E)=25.843 E(BOND)=1545.214 E(ANGL)=1135.654 | | E(DIHE)=2263.062 E(IMPR)=225.360 E(VDW )=1089.733 E(ELEC)=-20022.108 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=43.567 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.350 E(kin)=33.994 temperature=2.282 | | Etotal =141.760 grad(E)=0.332 E(BOND)=28.331 E(ANGL)=32.449 | | E(DIHE)=11.472 E(IMPR)=19.602 E(VDW )=39.264 E(ELEC)=119.247 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.01796 0.01813 0.01605 ang. mom. [amu A/ps] : -31807.40399 53328.96117 232496.64068 kin. ener. [Kcal/mol] : 0.27147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-9961.917 E(kin)=3721.017 temperature=249.817 | | Etotal =-13682.934 grad(E)=26.102 E(BOND)=1533.646 E(ANGL)=1166.974 | | E(DIHE)=2264.435 E(IMPR)=288.821 E(VDW )=1069.634 E(ELEC)=-20055.420 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=42.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10452.918 E(kin)=3735.613 temperature=250.797 | | Etotal =-14188.530 grad(E)=24.860 E(BOND)=1455.748 E(ANGL)=1047.232 | | E(DIHE)=2260.977 E(IMPR)=232.250 E(VDW )=1138.368 E(ELEC)=-20374.757 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=46.751 | | 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)=-10217.687 E(kin)=3783.866 temperature=254.036 | | Etotal =-14001.553 grad(E)=25.117 E(BOND)=1480.493 E(ANGL)=1079.320 | | E(DIHE)=2267.087 E(IMPR)=234.648 E(VDW )=1061.420 E(ELEC)=-20177.824 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=43.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.574 E(kin)=28.649 temperature=1.923 | | Etotal =152.919 grad(E)=0.364 E(BOND)=25.974 E(ANGL)=40.080 | | E(DIHE)=4.906 E(IMPR)=13.494 E(VDW )=34.397 E(ELEC)=102.672 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=1.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10517.202 E(kin)=3712.946 temperature=249.275 | | Etotal =-14230.148 grad(E)=24.645 E(BOND)=1460.978 E(ANGL)=1060.794 | | E(DIHE)=2260.326 E(IMPR)=207.448 E(VDW )=1247.466 E(ELEC)=-20517.939 | | E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=40.159 | | 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)=-10489.112 E(kin)=3730.549 temperature=250.457 | | Etotal =-14219.661 grad(E)=24.685 E(BOND)=1462.179 E(ANGL)=1048.034 | | E(DIHE)=2262.291 E(IMPR)=204.954 E(VDW )=1176.635 E(ELEC)=-20427.299 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=45.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.761 E(kin)=18.553 temperature=1.246 | | Etotal =21.895 grad(E)=0.119 E(BOND)=18.059 E(ANGL)=16.769 | | E(DIHE)=3.924 E(IMPR)=10.491 E(VDW )=27.703 E(ELEC)=38.469 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10353.400 E(kin)=3757.208 temperature=252.246 | | Etotal =-14110.607 grad(E)=24.901 E(BOND)=1471.336 E(ANGL)=1063.677 | | E(DIHE)=2264.689 E(IMPR)=219.801 E(VDW )=1119.027 E(ELEC)=-20302.561 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=44.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.054 E(kin)=35.961 temperature=2.414 | | Etotal =154.352 grad(E)=0.346 E(BOND)=24.171 E(ANGL)=34.475 | | E(DIHE)=5.048 E(IMPR)=19.144 E(VDW )=65.528 E(ELEC)=146.868 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=3.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10592.335 E(kin)=3767.998 temperature=252.971 | | Etotal =-14360.333 grad(E)=24.505 E(BOND)=1457.086 E(ANGL)=1027.025 | | E(DIHE)=2271.372 E(IMPR)=210.581 E(VDW )=1335.735 E(ELEC)=-20721.762 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=49.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10557.307 E(kin)=3734.579 temperature=250.727 | | Etotal =-14291.886 grad(E)=24.592 E(BOND)=1459.353 E(ANGL)=1040.070 | | E(DIHE)=2260.276 E(IMPR)=203.084 E(VDW )=1262.255 E(ELEC)=-20571.841 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.048 E(kin)=24.259 temperature=1.629 | | Etotal =33.919 grad(E)=0.172 E(BOND)=20.202 E(ANGL)=20.956 | | E(DIHE)=6.961 E(IMPR)=5.899 E(VDW )=39.648 E(ELEC)=66.189 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10421.369 E(kin)=3749.665 temperature=251.740 | | Etotal =-14171.033 grad(E)=24.798 E(BOND)=1467.341 E(ANGL)=1055.808 | | E(DIHE)=2263.218 E(IMPR)=214.229 E(VDW )=1166.770 E(ELEC)=-20392.321 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=44.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.902 E(kin)=34.236 temperature=2.298 | | Etotal =153.523 grad(E)=0.333 E(BOND)=23.610 E(ANGL)=32.597 | | E(DIHE)=6.121 E(IMPR)=17.834 E(VDW )=89.136 E(ELEC)=178.757 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=3.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10610.877 E(kin)=3751.875 temperature=251.888 | | Etotal =-14362.752 grad(E)=24.308 E(BOND)=1454.727 E(ANGL)=1025.323 | | E(DIHE)=2243.868 E(IMPR)=222.108 E(VDW )=1140.412 E(ELEC)=-20492.738 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10610.730 E(kin)=3725.490 temperature=250.117 | | Etotal =-14336.220 grad(E)=24.536 E(BOND)=1460.742 E(ANGL)=1038.546 | | E(DIHE)=2250.463 E(IMPR)=213.170 E(VDW )=1230.231 E(ELEC)=-20582.808 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=43.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.956 E(kin)=22.025 temperature=1.479 | | Etotal =21.124 grad(E)=0.097 E(BOND)=22.628 E(ANGL)=15.864 | | E(DIHE)=6.276 E(IMPR)=8.687 E(VDW )=62.549 E(ELEC)=77.836 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10468.709 E(kin)=3743.621 temperature=251.334 | | Etotal =-14212.330 grad(E)=24.733 E(BOND)=1465.692 E(ANGL)=1051.493 | | E(DIHE)=2260.029 E(IMPR)=213.964 E(VDW )=1182.635 E(ELEC)=-20439.943 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=44.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.777 E(kin)=33.315 temperature=2.237 | | Etotal =151.343 grad(E)=0.314 E(BOND)=23.543 E(ANGL)=30.261 | | E(DIHE)=8.274 E(IMPR)=16.050 E(VDW )=87.705 E(ELEC)=179.677 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.02064 -0.03245 0.01250 ang. mom. [amu A/ps] : -25236.14215 203099.78433 -452.43345 kin. ener. [Kcal/mol] : 0.48818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-10913.983 E(kin)=3367.783 temperature=226.102 | | Etotal =-14281.766 grad(E)=24.697 E(BOND)=1434.638 E(ANGL)=1056.912 | | E(DIHE)=2243.868 E(IMPR)=291.593 E(VDW )=1140.412 E(ELEC)=-20492.738 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11364.713 E(kin)=3350.275 temperature=224.926 | | Etotal =-14714.989 grad(E)=23.939 E(BOND)=1396.688 E(ANGL)=971.436 | | E(DIHE)=2261.559 E(IMPR)=202.047 E(VDW )=1188.181 E(ELEC)=-20790.426 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=44.679 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11180.640 E(kin)=3406.689 temperature=228.714 | | Etotal =-14587.329 grad(E)=24.003 E(BOND)=1394.315 E(ANGL)=980.595 | | E(DIHE)=2253.371 E(IMPR)=222.975 E(VDW )=1158.821 E(ELEC)=-20650.595 | | E(HARM)=0.000 E(CDIH)=9.918 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)=145.275 E(kin)=34.199 temperature=2.296 | | Etotal =131.210 grad(E)=0.364 E(BOND)=26.941 E(ANGL)=27.351 | | E(DIHE)=5.647 E(IMPR)=20.927 E(VDW )=24.423 E(ELEC)=100.211 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11466.212 E(kin)=3366.347 temperature=226.005 | | Etotal =-14832.559 grad(E)=23.411 E(BOND)=1398.788 E(ANGL)=973.947 | | E(DIHE)=2242.635 E(IMPR)=193.894 E(VDW )=1327.357 E(ELEC)=-21012.712 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=38.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11408.452 E(kin)=3363.355 temperature=225.804 | | Etotal =-14771.807 grad(E)=23.592 E(BOND)=1377.711 E(ANGL)=958.178 | | E(DIHE)=2247.790 E(IMPR)=198.831 E(VDW )=1251.169 E(ELEC)=-20856.196 | | E(HARM)=0.000 E(CDIH)=9.503 E(NCS )=0.000 E(NOE )=41.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.884 E(kin)=16.513 temperature=1.109 | | Etotal =34.514 grad(E)=0.174 E(BOND)=16.394 E(ANGL)=17.651 | | E(DIHE)=6.599 E(IMPR)=6.579 E(VDW )=37.222 E(ELEC)=71.357 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11294.546 E(kin)=3385.022 temperature=227.259 | | Etotal =-14679.568 grad(E)=23.797 E(BOND)=1386.013 E(ANGL)=969.386 | | E(DIHE)=2250.580 E(IMPR)=210.903 E(VDW )=1204.995 E(ELEC)=-20753.396 | | E(HARM)=0.000 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=42.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.559 E(kin)=34.505 temperature=2.317 | | Etotal =133.085 grad(E)=0.352 E(BOND)=23.796 E(ANGL)=25.602 | | E(DIHE)=6.746 E(IMPR)=19.656 E(VDW )=55.884 E(ELEC)=134.666 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11509.090 E(kin)=3336.116 temperature=223.976 | | Etotal =-14845.206 grad(E)=23.657 E(BOND)=1419.019 E(ANGL)=936.434 | | E(DIHE)=2248.847 E(IMPR)=187.902 E(VDW )=1343.537 E(ELEC)=-21035.006 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=47.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11483.249 E(kin)=3356.496 temperature=225.344 | | Etotal =-14839.746 grad(E)=23.417 E(BOND)=1375.662 E(ANGL)=953.717 | | E(DIHE)=2247.934 E(IMPR)=196.381 E(VDW )=1321.555 E(ELEC)=-20985.332 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=43.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.164 E(kin)=19.636 temperature=1.318 | | Etotal =25.691 grad(E)=0.193 E(BOND)=18.468 E(ANGL)=16.699 | | E(DIHE)=4.401 E(IMPR)=6.419 E(VDW )=29.263 E(ELEC)=24.543 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11357.447 E(kin)=3375.514 temperature=226.621 | | Etotal =-14732.961 grad(E)=23.671 E(BOND)=1382.562 E(ANGL)=964.163 | | E(DIHE)=2249.698 E(IMPR)=206.062 E(VDW )=1243.849 E(ELEC)=-20830.708 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=42.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.680 E(kin)=33.212 temperature=2.230 | | Etotal =133.151 grad(E)=0.356 E(BOND)=22.693 E(ANGL)=24.176 | | E(DIHE)=6.193 E(IMPR)=17.837 E(VDW )=73.394 E(ELEC)=155.708 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11441.927 E(kin)=3357.576 temperature=225.416 | | Etotal =-14799.503 grad(E)=23.339 E(BOND)=1395.253 E(ANGL)=966.790 | | E(DIHE)=2244.396 E(IMPR)=201.280 E(VDW )=1327.484 E(ELEC)=-20982.640 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=44.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11472.766 E(kin)=3343.235 temperature=224.454 | | Etotal =-14816.001 grad(E)=23.406 E(BOND)=1379.220 E(ANGL)=953.116 | | E(DIHE)=2241.866 E(IMPR)=210.219 E(VDW )=1307.980 E(ELEC)=-20962.649 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=46.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.378 E(kin)=16.463 temperature=1.105 | | Etotal =31.144 grad(E)=0.152 E(BOND)=16.751 E(ANGL)=21.133 | | E(DIHE)=4.122 E(IMPR)=9.622 E(VDW )=23.924 E(ELEC)=28.527 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=2.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11386.277 E(kin)=3367.444 temperature=226.079 | | Etotal =-14753.721 grad(E)=23.604 E(BOND)=1381.727 E(ANGL)=961.402 | | E(DIHE)=2247.740 E(IMPR)=207.101 E(VDW )=1259.881 E(ELEC)=-20863.693 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=43.492 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.663 E(kin)=33.021 temperature=2.217 | | Etotal =121.788 grad(E)=0.338 E(BOND)=21.412 E(ANGL)=23.935 | | E(DIHE)=6.672 E(IMPR)=16.279 E(VDW )=70.386 E(ELEC)=147.144 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.00091 0.03425 0.01031 ang. mom. [amu A/ps] : -5180.60098-172559.61646-157487.55788 kin. ener. [Kcal/mol] : 0.38218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-11832.913 E(kin)=2939.011 temperature=197.315 | | Etotal =-14771.925 grad(E)=23.425 E(BOND)=1375.902 E(ANGL)=999.241 | | E(DIHE)=2244.396 E(IMPR)=215.758 E(VDW )=1327.484 E(ELEC)=-20982.640 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=44.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12221.709 E(kin)=3003.961 temperature=201.676 | | Etotal =-15225.670 grad(E)=22.250 E(BOND)=1293.986 E(ANGL)=860.554 | | E(DIHE)=2246.490 E(IMPR)=188.163 E(VDW )=1259.004 E(ELEC)=-21132.977 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=51.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12056.758 E(kin)=3027.705 temperature=203.270 | | Etotal =-15084.463 grad(E)=22.443 E(BOND)=1311.348 E(ANGL)=905.600 | | E(DIHE)=2245.965 E(IMPR)=191.575 E(VDW )=1251.908 E(ELEC)=-21042.760 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=43.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.529 E(kin)=31.089 temperature=2.087 | | Etotal =113.543 grad(E)=0.365 E(BOND)=27.597 E(ANGL)=39.022 | | E(DIHE)=2.982 E(IMPR)=10.597 E(VDW )=34.859 E(ELEC)=34.369 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=2.830 | | 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 659970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12331.010 E(kin)=2990.133 temperature=200.748 | | Etotal =-15321.143 grad(E)=21.870 E(BOND)=1304.146 E(ANGL)=840.863 | | E(DIHE)=2249.247 E(IMPR)=177.262 E(VDW )=1396.309 E(ELEC)=-21332.620 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=37.438 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12298.398 E(kin)=2991.780 temperature=200.858 | | Etotal =-15290.178 grad(E)=22.015 E(BOND)=1287.827 E(ANGL)=867.742 | | E(DIHE)=2251.068 E(IMPR)=181.269 E(VDW )=1324.081 E(ELEC)=-21252.113 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=42.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.339 E(kin)=22.814 temperature=1.532 | | Etotal =30.585 grad(E)=0.181 E(BOND)=20.417 E(ANGL)=15.847 | | E(DIHE)=3.867 E(IMPR)=5.800 E(VDW )=44.240 E(ELEC)=51.082 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=4.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12177.578 E(kin)=3009.742 temperature=202.064 | | Etotal =-15187.321 grad(E)=22.229 E(BOND)=1299.588 E(ANGL)=886.671 | | E(DIHE)=2248.517 E(IMPR)=186.422 E(VDW )=1287.994 E(ELEC)=-21147.437 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=43.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.726 E(kin)=32.652 temperature=2.192 | | Etotal =132.262 grad(E)=0.359 E(BOND)=26.973 E(ANGL)=35.287 | | E(DIHE)=4.293 E(IMPR)=9.976 E(VDW )=53.744 E(ELEC)=113.369 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12370.638 E(kin)=2984.273 temperature=200.354 | | Etotal =-15354.911 grad(E)=21.786 E(BOND)=1273.562 E(ANGL)=857.876 | | E(DIHE)=2252.363 E(IMPR)=186.061 E(VDW )=1339.771 E(ELEC)=-21316.042 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=43.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12360.400 E(kin)=2983.548 temperature=200.305 | | Etotal =-15343.949 grad(E)=21.931 E(BOND)=1276.976 E(ANGL)=855.646 | | E(DIHE)=2249.612 E(IMPR)=180.562 E(VDW )=1391.020 E(ELEC)=-21344.626 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=38.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.875 E(kin)=15.412 temperature=1.035 | | Etotal =18.158 grad(E)=0.110 E(BOND)=16.141 E(ANGL)=20.113 | | E(DIHE)=3.406 E(IMPR)=5.921 E(VDW )=15.977 E(ELEC)=22.434 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12238.519 E(kin)=3001.011 temperature=201.478 | | Etotal =-15239.530 grad(E)=22.130 E(BOND)=1292.050 E(ANGL)=876.329 | | E(DIHE)=2248.882 E(IMPR)=184.468 E(VDW )=1322.336 E(ELEC)=-21213.166 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=41.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.489 E(kin)=30.699 temperature=2.061 | | Etotal =131.239 grad(E)=0.331 E(BOND)=26.182 E(ANGL)=34.335 | | E(DIHE)=4.052 E(IMPR)=9.255 E(VDW )=66.102 E(ELEC)=131.822 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=4.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12303.443 E(kin)=2959.859 temperature=198.715 | | Etotal =-15263.301 grad(E)=22.133 E(BOND)=1314.668 E(ANGL)=886.455 | | E(DIHE)=2241.349 E(IMPR)=188.965 E(VDW )=1401.467 E(ELEC)=-21334.543 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=32.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12340.139 E(kin)=2970.547 temperature=199.433 | | Etotal =-15310.686 grad(E)=21.961 E(BOND)=1283.463 E(ANGL)=859.358 | | E(DIHE)=2244.072 E(IMPR)=184.295 E(VDW )=1368.962 E(ELEC)=-21299.362 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=39.954 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.434 E(kin)=17.077 temperature=1.146 | | Etotal =30.626 grad(E)=0.142 E(BOND)=20.719 E(ANGL)=21.049 | | E(DIHE)=4.215 E(IMPR)=9.084 E(VDW )=30.251 E(ELEC)=34.503 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12263.924 E(kin)=2993.395 temperature=200.967 | | Etotal =-15257.319 grad(E)=22.088 E(BOND)=1289.903 E(ANGL)=872.087 | | E(DIHE)=2247.679 E(IMPR)=184.425 E(VDW )=1333.993 E(ELEC)=-21234.715 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=41.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.142 E(kin)=30.883 temperature=2.073 | | Etotal =118.750 grad(E)=0.304 E(BOND)=25.204 E(ANGL)=32.387 | | E(DIHE)=4.593 E(IMPR)=9.213 E(VDW )=62.558 E(ELEC)=121.340 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.210 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.01331 0.02554 -0.00278 ang. mom. [amu A/ps] : -72796.61615 -70632.73891 -49228.96257 kin. ener. [Kcal/mol] : 0.24990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-12657.501 E(kin)=2584.535 temperature=173.517 | | Etotal =-15242.035 grad(E)=22.216 E(BOND)=1297.418 E(ANGL)=916.989 | | E(DIHE)=2241.349 E(IMPR)=196.947 E(VDW )=1401.467 E(ELEC)=-21334.543 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=32.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13109.382 E(kin)=2621.483 temperature=175.998 | | Etotal =-15730.865 grad(E)=20.802 E(BOND)=1233.054 E(ANGL)=780.053 | | E(DIHE)=2249.422 E(IMPR)=166.008 E(VDW )=1435.021 E(ELEC)=-21647.217 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=43.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12919.123 E(kin)=2662.132 temperature=178.727 | | Etotal =-15581.255 grad(E)=21.178 E(BOND)=1240.458 E(ANGL)=806.098 | | E(DIHE)=2242.218 E(IMPR)=167.855 E(VDW )=1403.592 E(ELEC)=-21487.662 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=38.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.477 E(kin)=27.959 temperature=1.877 | | Etotal =126.622 grad(E)=0.341 E(BOND)=24.838 E(ANGL)=29.865 | | E(DIHE)=3.851 E(IMPR)=10.854 E(VDW )=12.674 E(ELEC)=94.181 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13219.405 E(kin)=2613.169 temperature=175.439 | | Etotal =-15832.574 grad(E)=20.552 E(BOND)=1225.486 E(ANGL)=749.673 | | E(DIHE)=2245.902 E(IMPR)=163.861 E(VDW )=1478.022 E(ELEC)=-21738.803 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=37.220 | | 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)=-13171.824 E(kin)=2619.545 temperature=175.867 | | Etotal =-15791.369 grad(E)=20.734 E(BOND)=1215.399 E(ANGL)=764.760 | | E(DIHE)=2248.668 E(IMPR)=168.780 E(VDW )=1474.002 E(ELEC)=-21709.015 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=38.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.312 E(kin)=19.389 temperature=1.302 | | Etotal =36.316 grad(E)=0.249 E(BOND)=17.630 E(ANGL)=19.336 | | E(DIHE)=3.206 E(IMPR)=4.748 E(VDW )=18.310 E(ELEC)=33.307 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13045.474 E(kin)=2640.838 temperature=177.297 | | Etotal =-15686.312 grad(E)=20.956 E(BOND)=1227.928 E(ANGL)=785.429 | | E(DIHE)=2245.443 E(IMPR)=168.318 E(VDW )=1438.797 E(ELEC)=-21598.339 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=38.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.976 E(kin)=32.129 temperature=2.157 | | Etotal =140.403 grad(E)=0.372 E(BOND)=24.917 E(ANGL)=32.559 | | E(DIHE)=4.791 E(IMPR)=8.390 E(VDW )=38.566 E(ELEC)=131.297 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=3.186 | | 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 665864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13196.685 E(kin)=2616.420 temperature=175.658 | | Etotal =-15813.106 grad(E)=20.590 E(BOND)=1207.616 E(ANGL)=806.431 | | E(DIHE)=2247.529 E(IMPR)=157.603 E(VDW )=1451.996 E(ELEC)=-21726.056 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=35.345 | | 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)=-13223.865 E(kin)=2604.132 temperature=174.833 | | Etotal =-15827.997 grad(E)=20.610 E(BOND)=1209.117 E(ANGL)=761.771 | | E(DIHE)=2248.431 E(IMPR)=164.748 E(VDW )=1452.889 E(ELEC)=-21714.786 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=42.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.580 E(kin)=17.246 temperature=1.158 | | Etotal =22.397 grad(E)=0.152 E(BOND)=21.286 E(ANGL)=20.708 | | E(DIHE)=3.693 E(IMPR)=5.203 E(VDW )=11.914 E(ELEC)=28.375 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13104.937 E(kin)=2628.603 temperature=176.476 | | Etotal =-15733.540 grad(E)=20.841 E(BOND)=1221.658 E(ANGL)=777.543 | | E(DIHE)=2246.439 E(IMPR)=167.128 E(VDW )=1443.494 E(ELEC)=-21637.155 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=39.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.582 E(kin)=32.965 temperature=2.213 | | Etotal =133.305 grad(E)=0.356 E(BOND)=25.369 E(ANGL)=31.210 | | E(DIHE)=4.673 E(IMPR)=7.667 E(VDW )=32.909 E(ELEC)=121.550 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13204.864 E(kin)=2586.059 temperature=173.619 | | Etotal =-15790.923 grad(E)=20.729 E(BOND)=1248.290 E(ANGL)=763.611 | | E(DIHE)=2242.478 E(IMPR)=172.548 E(VDW )=1518.467 E(ELEC)=-21790.235 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=49.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13214.111 E(kin)=2607.287 temperature=175.045 | | Etotal =-15821.398 grad(E)=20.614 E(BOND)=1223.410 E(ANGL)=770.347 | | E(DIHE)=2245.106 E(IMPR)=167.829 E(VDW )=1490.107 E(ELEC)=-21767.625 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=41.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.232 E(kin)=18.341 temperature=1.231 | | Etotal =23.002 grad(E)=0.161 E(BOND)=18.713 E(ANGL)=14.094 | | E(DIHE)=3.555 E(IMPR)=7.763 E(VDW )=25.020 E(ELEC)=35.116 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13132.231 E(kin)=2623.274 temperature=176.118 | | Etotal =-15755.505 grad(E)=20.784 E(BOND)=1222.096 E(ANGL)=775.744 | | E(DIHE)=2246.106 E(IMPR)=167.303 E(VDW )=1455.148 E(ELEC)=-21669.772 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=40.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.654 E(kin)=31.374 temperature=2.106 | | Etotal =122.095 grad(E)=0.333 E(BOND)=23.892 E(ANGL)=28.105 | | E(DIHE)=4.457 E(IMPR)=7.697 E(VDW )=37.096 E(ELEC)=120.751 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=4.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.01973 -0.00116 0.00821 ang. mom. [amu A/ps] : 125658.89768-112091.51707 7094.65836 kin. ener. [Kcal/mol] : 0.13669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-13478.576 E(kin)=2287.799 temperature=153.595 | | Etotal =-15766.376 grad(E)=20.857 E(BOND)=1238.833 E(ANGL)=789.984 | | E(DIHE)=2242.478 E(IMPR)=180.180 E(VDW )=1518.467 E(ELEC)=-21790.235 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=49.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13958.390 E(kin)=2255.473 temperature=151.425 | | Etotal =-16213.863 grad(E)=19.467 E(BOND)=1123.716 E(ANGL)=693.487 | | E(DIHE)=2234.635 E(IMPR)=151.801 E(VDW )=1414.166 E(ELEC)=-21881.223 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=42.104 | | 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)=-13780.715 E(kin)=2292.476 temperature=153.909 | | Etotal =-16073.191 grad(E)=19.665 E(BOND)=1151.282 E(ANGL)=725.133 | | E(DIHE)=2239.034 E(IMPR)=160.210 E(VDW )=1450.903 E(ELEC)=-21851.113 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=43.198 | | 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)=141.857 E(kin)=32.256 temperature=2.166 | | Etotal =118.575 grad(E)=0.422 E(BOND)=31.648 E(ANGL)=29.824 | | E(DIHE)=4.406 E(IMPR)=6.729 E(VDW )=33.006 E(ELEC)=41.774 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=4.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14028.594 E(kin)=2220.431 temperature=149.072 | | Etotal =-16249.025 grad(E)=19.058 E(BOND)=1140.432 E(ANGL)=664.509 | | E(DIHE)=2237.105 E(IMPR)=154.568 E(VDW )=1528.541 E(ELEC)=-22019.829 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=34.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14005.096 E(kin)=2241.386 temperature=150.479 | | Etotal =-16246.482 grad(E)=19.162 E(BOND)=1123.278 E(ANGL)=684.048 | | E(DIHE)=2237.085 E(IMPR)=154.566 E(VDW )=1483.349 E(ELEC)=-21976.585 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=40.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.546 E(kin)=21.591 temperature=1.450 | | Etotal =33.211 grad(E)=0.273 E(BOND)=21.809 E(ANGL)=18.727 | | E(DIHE)=3.628 E(IMPR)=6.768 E(VDW )=29.853 E(ELEC)=47.519 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=4.010 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13892.905 E(kin)=2266.931 temperature=152.194 | | Etotal =-16159.836 grad(E)=19.413 E(BOND)=1137.280 E(ANGL)=704.591 | | E(DIHE)=2238.060 E(IMPR)=157.388 E(VDW )=1467.126 E(ELEC)=-21913.849 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=41.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.842 E(kin)=37.494 temperature=2.517 | | Etotal =122.837 grad(E)=0.435 E(BOND)=30.573 E(ANGL)=32.281 | | E(DIHE)=4.152 E(IMPR)=7.315 E(VDW )=35.405 E(ELEC)=77.054 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14016.717 E(kin)=2269.355 temperature=152.357 | | Etotal =-16286.072 grad(E)=18.761 E(BOND)=1160.452 E(ANGL)=664.941 | | E(DIHE)=2246.397 E(IMPR)=148.436 E(VDW )=1505.313 E(ELEC)=-22063.312 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=46.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14028.157 E(kin)=2233.767 temperature=149.968 | | Etotal =-16261.924 grad(E)=19.093 E(BOND)=1121.413 E(ANGL)=689.544 | | E(DIHE)=2240.281 E(IMPR)=152.297 E(VDW )=1512.027 E(ELEC)=-22025.680 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=41.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.134 E(kin)=21.214 temperature=1.424 | | Etotal =23.181 grad(E)=0.296 E(BOND)=22.645 E(ANGL)=18.809 | | E(DIHE)=5.998 E(IMPR)=5.110 E(VDW )=8.527 E(ELEC)=20.768 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=3.628 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13937.989 E(kin)=2255.876 temperature=151.452 | | Etotal =-16193.866 grad(E)=19.307 E(BOND)=1131.991 E(ANGL)=699.575 | | E(DIHE)=2238.800 E(IMPR)=155.691 E(VDW )=1482.093 E(ELEC)=-21951.126 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=41.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.512 E(kin)=36.492 temperature=2.450 | | Etotal =112.046 grad(E)=0.422 E(BOND)=29.155 E(ANGL)=29.376 | | E(DIHE)=4.958 E(IMPR)=7.080 E(VDW )=36.165 E(ELEC)=82.953 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=4.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14021.041 E(kin)=2218.040 temperature=148.912 | | Etotal =-16239.081 grad(E)=19.229 E(BOND)=1167.853 E(ANGL)=712.999 | | E(DIHE)=2245.679 E(IMPR)=143.768 E(VDW )=1403.007 E(ELEC)=-21951.732 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=34.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14030.533 E(kin)=2234.154 temperature=149.994 | | Etotal =-16264.687 grad(E)=19.100 E(BOND)=1120.368 E(ANGL)=693.749 | | E(DIHE)=2243.976 E(IMPR)=149.553 E(VDW )=1469.923 E(ELEC)=-21989.939 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=39.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.127 E(kin)=15.380 temperature=1.033 | | Etotal =15.675 grad(E)=0.182 E(BOND)=19.407 E(ANGL)=13.146 | | E(DIHE)=3.264 E(IMPR)=4.722 E(VDW )=50.387 E(ELEC)=58.625 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13961.125 E(kin)=2250.446 temperature=151.087 | | Etotal =-16211.571 grad(E)=19.255 E(BOND)=1129.085 E(ANGL)=698.119 | | E(DIHE)=2240.094 E(IMPR)=154.156 E(VDW )=1479.051 E(ELEC)=-21960.829 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=41.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.319 E(kin)=33.858 temperature=2.273 | | Etotal =102.067 grad(E)=0.387 E(BOND)=27.514 E(ANGL)=26.397 | | E(DIHE)=5.111 E(IMPR)=7.088 E(VDW )=40.539 E(ELEC)=79.389 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.01213 0.01708 -0.01758 ang. mom. [amu A/ps] :-117447.49431 -29145.83996 16030.67937 kin. ener. [Kcal/mol] : 0.22335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-14343.291 E(kin)=1867.002 temperature=125.344 | | Etotal =-16210.293 grad(E)=19.411 E(BOND)=1167.853 E(ANGL)=737.435 | | E(DIHE)=2245.679 E(IMPR)=148.120 E(VDW )=1403.007 E(ELEC)=-21951.732 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=34.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14775.662 E(kin)=1913.164 temperature=128.443 | | Etotal =-16688.826 grad(E)=17.428 E(BOND)=1073.826 E(ANGL)=585.778 | | E(DIHE)=2245.108 E(IMPR)=138.226 E(VDW )=1493.661 E(ELEC)=-22274.541 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=44.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14605.857 E(kin)=1915.084 temperature=128.572 | | Etotal =-16520.941 grad(E)=18.266 E(BOND)=1069.607 E(ANGL)=641.402 | | E(DIHE)=2243.505 E(IMPR)=142.701 E(VDW )=1432.075 E(ELEC)=-22099.446 | | E(HARM)=0.000 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=41.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.033 E(kin)=29.404 temperature=1.974 | | Etotal =111.845 grad(E)=0.410 E(BOND)=23.979 E(ANGL)=31.617 | | E(DIHE)=2.675 E(IMPR)=5.720 E(VDW )=37.382 E(ELEC)=112.360 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14869.950 E(kin)=1857.783 temperature=124.725 | | Etotal =-16727.733 grad(E)=17.574 E(BOND)=1066.212 E(ANGL)=589.439 | | E(DIHE)=2240.193 E(IMPR)=132.748 E(VDW )=1627.193 E(ELEC)=-22427.847 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=37.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14831.231 E(kin)=1872.142 temperature=125.689 | | Etotal =-16703.373 grad(E)=17.764 E(BOND)=1051.718 E(ANGL)=612.232 | | E(DIHE)=2238.860 E(IMPR)=131.944 E(VDW )=1559.684 E(ELEC)=-22344.379 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=40.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.661 E(kin)=19.941 temperature=1.339 | | Etotal =26.605 grad(E)=0.266 E(BOND)=24.330 E(ANGL)=16.356 | | E(DIHE)=2.778 E(IMPR)=4.672 E(VDW )=35.672 E(ELEC)=50.313 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14718.544 E(kin)=1893.613 temperature=127.131 | | Etotal =-16612.157 grad(E)=18.015 E(BOND)=1060.663 E(ANGL)=626.817 | | E(DIHE)=2241.182 E(IMPR)=137.323 E(VDW )=1495.880 E(ELEC)=-22221.912 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=40.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.319 E(kin)=33.047 temperature=2.219 | | Etotal =122.184 grad(E)=0.427 E(BOND)=25.758 E(ANGL)=29.091 | | E(DIHE)=3.582 E(IMPR)=7.497 E(VDW )=73.526 E(ELEC)=150.253 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14891.113 E(kin)=1872.082 temperature=125.685 | | Etotal =-16763.195 grad(E)=17.778 E(BOND)=1054.309 E(ANGL)=591.726 | | E(DIHE)=2234.920 E(IMPR)=136.713 E(VDW )=1558.700 E(ELEC)=-22386.017 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=39.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14876.938 E(kin)=1865.423 temperature=125.238 | | Etotal =-16742.361 grad(E)=17.668 E(BOND)=1048.718 E(ANGL)=601.679 | | E(DIHE)=2236.975 E(IMPR)=140.203 E(VDW )=1598.014 E(ELEC)=-22412.836 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=37.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.670 E(kin)=14.341 temperature=0.963 | | Etotal =16.175 grad(E)=0.209 E(BOND)=24.924 E(ANGL)=13.662 | | E(DIHE)=5.298 E(IMPR)=6.470 E(VDW )=27.288 E(ELEC)=32.643 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=1.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14771.342 E(kin)=1884.217 temperature=126.500 | | Etotal =-16655.558 grad(E)=17.899 E(BOND)=1056.681 E(ANGL)=618.438 | | E(DIHE)=2239.780 E(IMPR)=138.283 E(VDW )=1529.924 E(ELEC)=-22285.553 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=39.910 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.936 E(kin)=31.197 temperature=2.094 | | Etotal =117.504 grad(E)=0.404 E(BOND)=26.098 E(ANGL)=27.692 | | E(DIHE)=4.674 E(IMPR)=7.298 E(VDW )=78.551 E(ELEC)=153.318 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14886.308 E(kin)=1867.140 temperature=125.354 | | Etotal =-16753.449 grad(E)=17.766 E(BOND)=1058.485 E(ANGL)=603.949 | | E(DIHE)=2235.679 E(IMPR)=136.639 E(VDW )=1575.797 E(ELEC)=-22406.286 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=37.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14884.195 E(kin)=1861.422 temperature=124.970 | | Etotal =-16745.616 grad(E)=17.641 E(BOND)=1042.950 E(ANGL)=606.523 | | E(DIHE)=2237.236 E(IMPR)=137.542 E(VDW )=1560.831 E(ELEC)=-22380.001 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=41.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.450 E(kin)=15.209 temperature=1.021 | | Etotal =16.274 grad(E)=0.175 E(BOND)=20.147 E(ANGL)=13.115 | | E(DIHE)=2.910 E(IMPR)=4.331 E(VDW )=8.509 E(ELEC)=21.909 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14799.555 E(kin)=1878.518 temperature=126.117 | | Etotal =-16678.073 grad(E)=17.835 E(BOND)=1053.248 E(ANGL)=615.459 | | E(DIHE)=2239.144 E(IMPR)=138.098 E(VDW )=1537.651 E(ELEC)=-22309.165 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=40.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.541 E(kin)=29.752 temperature=1.997 | | Etotal =109.281 grad(E)=0.377 E(BOND)=25.449 E(ANGL)=25.392 | | E(DIHE)=4.440 E(IMPR)=6.689 E(VDW )=69.462 E(ELEC)=139.364 | | E(HARM)=0.000 E(CDIH)=1.749 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.00582 -0.01438 -0.00679 ang. mom. [amu A/ps] : -78346.16174 -43653.28789 78572.30059 kin. ener. [Kcal/mol] : 0.08562 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-15258.361 E(kin)=1476.213 temperature=99.108 | | Etotal =-16734.574 grad(E)=17.884 E(BOND)=1058.485 E(ANGL)=622.824 | | E(DIHE)=2235.679 E(IMPR)=136.639 E(VDW )=1575.797 E(ELEC)=-22406.286 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=37.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15647.441 E(kin)=1510.443 temperature=101.406 | | Etotal =-17157.884 grad(E)=16.277 E(BOND)=984.680 E(ANGL)=523.445 | | E(DIHE)=2239.197 E(IMPR)=124.975 E(VDW )=1608.874 E(ELEC)=-22684.581 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=37.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15494.307 E(kin)=1537.640 temperature=103.232 | | Etotal =-17031.947 grad(E)=16.493 E(BOND)=983.176 E(ANGL)=537.445 | | E(DIHE)=2238.577 E(IMPR)=128.518 E(VDW )=1561.072 E(ELEC)=-22526.939 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=39.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.662 E(kin)=26.000 temperature=1.746 | | Etotal =103.877 grad(E)=0.442 E(BOND)=19.582 E(ANGL)=20.122 | | E(DIHE)=4.183 E(IMPR)=4.305 E(VDW )=31.789 E(ELEC)=97.099 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=1.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15718.477 E(kin)=1492.728 temperature=100.217 | | Etotal =-17211.205 grad(E)=16.053 E(BOND)=989.237 E(ANGL)=504.445 | | E(DIHE)=2234.637 E(IMPR)=121.335 E(VDW )=1685.239 E(ELEC)=-22790.235 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=38.401 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15695.178 E(kin)=1497.570 temperature=100.542 | | Etotal =-17192.748 grad(E)=15.982 E(BOND)=966.439 E(ANGL)=516.379 | | E(DIHE)=2235.809 E(IMPR)=126.386 E(VDW )=1646.717 E(ELEC)=-22728.882 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=38.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.144 E(kin)=12.882 temperature=0.865 | | Etotal =19.785 grad(E)=0.221 E(BOND)=15.232 E(ANGL)=9.758 | | E(DIHE)=1.473 E(IMPR)=5.541 E(VDW )=20.888 E(ELEC)=37.191 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15594.743 E(kin)=1517.605 temperature=101.887 | | Etotal =-17112.348 grad(E)=16.238 E(BOND)=974.808 E(ANGL)=526.912 | | E(DIHE)=2237.193 E(IMPR)=127.452 E(VDW )=1603.894 E(ELEC)=-22627.911 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=38.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.023 E(kin)=28.677 temperature=1.925 | | Etotal =109.796 grad(E)=0.433 E(BOND)=19.436 E(ANGL)=19.000 | | E(DIHE)=3.428 E(IMPR)=5.075 E(VDW )=50.569 E(ELEC)=124.903 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=1.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15718.564 E(kin)=1488.766 temperature=99.951 | | Etotal =-17207.330 grad(E)=15.986 E(BOND)=959.551 E(ANGL)=514.395 | | E(DIHE)=2231.378 E(IMPR)=124.977 E(VDW )=1656.448 E(ELEC)=-22741.944 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=42.950 | | 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)=-15726.593 E(kin)=1489.318 temperature=99.988 | | Etotal =-17215.911 grad(E)=15.898 E(BOND)=961.817 E(ANGL)=515.673 | | E(DIHE)=2227.857 E(IMPR)=121.624 E(VDW )=1652.414 E(ELEC)=-22741.684 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=40.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.136 E(kin)=9.477 temperature=0.636 | | Etotal =10.110 grad(E)=0.084 E(BOND)=16.214 E(ANGL)=11.127 | | E(DIHE)=3.660 E(IMPR)=4.086 E(VDW )=20.811 E(ELEC)=27.213 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=1.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15638.693 E(kin)=1508.176 temperature=101.254 | | Etotal =-17146.869 grad(E)=16.124 E(BOND)=970.478 E(ANGL)=523.165 | | E(DIHE)=2234.081 E(IMPR)=125.509 E(VDW )=1620.067 E(ELEC)=-22665.835 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=39.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.467 E(kin)=27.495 temperature=1.846 | | Etotal =102.246 grad(E)=0.391 E(BOND)=19.416 E(ANGL)=17.607 | | E(DIHE)=5.627 E(IMPR)=5.503 E(VDW )=48.706 E(ELEC)=116.293 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=1.597 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15689.598 E(kin)=1485.735 temperature=99.747 | | Etotal =-17175.333 grad(E)=16.114 E(BOND)=970.364 E(ANGL)=519.981 | | E(DIHE)=2238.427 E(IMPR)=122.211 E(VDW )=1620.478 E(ELEC)=-22685.954 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=34.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15697.153 E(kin)=1486.085 temperature=99.771 | | Etotal =-17183.238 grad(E)=15.973 E(BOND)=964.359 E(ANGL)=521.499 | | E(DIHE)=2236.058 E(IMPR)=119.504 E(VDW )=1645.755 E(ELEC)=-22715.574 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=38.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.975 E(kin)=9.086 temperature=0.610 | | Etotal =11.616 grad(E)=0.095 E(BOND)=13.326 E(ANGL)=10.843 | | E(DIHE)=3.563 E(IMPR)=6.313 E(VDW )=18.744 E(ELEC)=22.602 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15653.308 E(kin)=1502.653 temperature=100.883 | | Etotal =-17155.961 grad(E)=16.087 E(BOND)=968.948 E(ANGL)=522.749 | | E(DIHE)=2234.575 E(IMPR)=124.008 E(VDW )=1626.489 E(ELEC)=-22678.270 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=39.096 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.860 E(kin)=26.060 temperature=1.750 | | Etotal =90.124 grad(E)=0.348 E(BOND)=18.280 E(ANGL)=16.199 | | E(DIHE)=5.259 E(IMPR)=6.280 E(VDW )=44.618 E(ELEC)=103.608 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=1.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.00687 -0.00655 0.01667 ang. mom. [amu A/ps] : -54758.90543 62147.75382 -68485.60075 kin. ener. [Kcal/mol] : 0.10988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-16076.004 E(kin)=1099.329 temperature=73.805 | | Etotal =-17175.333 grad(E)=16.114 E(BOND)=970.364 E(ANGL)=519.981 | | E(DIHE)=2238.427 E(IMPR)=122.211 E(VDW )=1620.478 E(ELEC)=-22685.954 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=34.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16480.125 E(kin)=1137.103 temperature=76.341 | | Etotal =-17617.228 grad(E)=13.882 E(BOND)=878.113 E(ANGL)=438.803 | | E(DIHE)=2225.064 E(IMPR)=107.989 E(VDW )=1700.779 E(ELEC)=-23011.420 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=39.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16325.916 E(kin)=1166.932 temperature=78.344 | | Etotal =-17492.848 grad(E)=14.273 E(BOND)=886.703 E(ANGL)=456.693 | | E(DIHE)=2231.668 E(IMPR)=105.735 E(VDW )=1646.471 E(ELEC)=-22861.711 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=36.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.629 E(kin)=29.829 temperature=2.003 | | Etotal =107.767 grad(E)=0.534 E(BOND)=20.022 E(ANGL)=20.091 | | E(DIHE)=4.588 E(IMPR)=5.814 E(VDW )=38.722 E(ELEC)=108.584 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=2.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16551.147 E(kin)=1117.072 temperature=74.996 | | Etotal =-17668.219 grad(E)=13.581 E(BOND)=890.425 E(ANGL)=423.146 | | E(DIHE)=2229.920 E(IMPR)=105.884 E(VDW )=1752.846 E(ELEC)=-23110.366 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=34.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16530.098 E(kin)=1125.080 temperature=75.534 | | Etotal =-17655.178 grad(E)=13.693 E(BOND)=868.743 E(ANGL)=431.062 | | E(DIHE)=2226.904 E(IMPR)=109.023 E(VDW )=1720.959 E(ELEC)=-23054.971 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=37.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.652 E(kin)=14.433 temperature=0.969 | | Etotal =20.814 grad(E)=0.298 E(BOND)=11.047 E(ANGL)=11.632 | | E(DIHE)=2.044 E(IMPR)=2.845 E(VDW )=19.857 E(ELEC)=32.612 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=2.128 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16428.007 E(kin)=1146.006 temperature=76.939 | | Etotal =-17574.013 grad(E)=13.983 E(BOND)=877.723 E(ANGL)=443.878 | | E(DIHE)=2229.286 E(IMPR)=107.379 E(VDW )=1683.715 E(ELEC)=-22958.341 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=36.691 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.114 E(kin)=31.415 temperature=2.109 | | Etotal =112.300 grad(E)=0.521 E(BOND)=18.496 E(ANGL)=20.825 | | E(DIHE)=4.277 E(IMPR)=4.863 E(VDW )=48.311 E(ELEC)=125.556 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16551.029 E(kin)=1111.934 temperature=74.652 | | Etotal =-17662.963 grad(E)=13.518 E(BOND)=879.345 E(ANGL)=429.881 | | E(DIHE)=2230.922 E(IMPR)=106.584 E(VDW )=1701.986 E(ELEC)=-23054.565 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=37.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16559.268 E(kin)=1116.941 temperature=74.988 | | Etotal =-17676.208 grad(E)=13.588 E(BOND)=870.556 E(ANGL)=430.665 | | E(DIHE)=2228.545 E(IMPR)=103.160 E(VDW )=1745.630 E(ELEC)=-23097.458 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=37.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.766 E(kin)=10.035 temperature=0.674 | | Etotal =10.443 grad(E)=0.124 E(BOND)=9.165 E(ANGL)=6.960 | | E(DIHE)=2.358 E(IMPR)=2.244 E(VDW )=26.867 E(ELEC)=28.811 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16471.761 E(kin)=1136.317 temperature=76.289 | | Etotal =-17608.078 grad(E)=13.851 E(BOND)=875.334 E(ANGL)=439.473 | | E(DIHE)=2229.039 E(IMPR)=105.972 E(VDW )=1704.353 E(ELEC)=-23004.714 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=36.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.231 E(kin)=29.652 temperature=1.991 | | Etotal =103.753 grad(E)=0.469 E(BOND)=16.355 E(ANGL)=18.549 | | E(DIHE)=3.764 E(IMPR)=4.626 E(VDW )=51.464 E(ELEC)=122.829 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=2.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16508.645 E(kin)=1110.487 temperature=74.554 | | Etotal =-17619.131 grad(E)=13.742 E(BOND)=874.374 E(ANGL)=443.765 | | E(DIHE)=2224.140 E(IMPR)=111.648 E(VDW )=1700.318 E(ELEC)=-23012.582 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=34.657 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16528.750 E(kin)=1112.078 temperature=74.661 | | Etotal =-17640.829 grad(E)=13.665 E(BOND)=870.763 E(ANGL)=434.624 | | E(DIHE)=2228.384 E(IMPR)=109.161 E(VDW )=1693.426 E(ELEC)=-23019.449 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=36.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.635 E(kin)=6.598 temperature=0.443 | | Etotal =11.305 grad(E)=0.079 E(BOND)=9.416 E(ANGL)=7.303 | | E(DIHE)=2.217 E(IMPR)=2.780 E(VDW )=9.849 E(ELEC)=14.968 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=3.159 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16486.008 E(kin)=1130.258 temperature=75.882 | | Etotal =-17616.266 grad(E)=13.805 E(BOND)=874.191 E(ANGL)=438.261 | | E(DIHE)=2228.875 E(IMPR)=106.770 E(VDW )=1701.621 E(ELEC)=-23008.397 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=36.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.017 E(kin)=27.937 temperature=1.876 | | Etotal =91.140 grad(E)=0.416 E(BOND)=15.056 E(ANGL)=16.607 | | E(DIHE)=3.455 E(IMPR)=4.460 E(VDW )=45.089 E(ELEC)=106.827 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=2.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : -0.00491 0.00409 -0.02113 ang. mom. [amu A/ps] : -69286.89570 -20945.14034 9880.13504 kin. ener. [Kcal/mol] : 0.14555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-16876.837 E(kin)=742.294 temperature=49.835 | | Etotal =-17619.131 grad(E)=13.742 E(BOND)=874.374 E(ANGL)=443.765 | | E(DIHE)=2224.140 E(IMPR)=111.648 E(VDW )=1700.318 E(ELEC)=-23012.582 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=34.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17282.094 E(kin)=760.567 temperature=51.062 | | Etotal =-18042.661 grad(E)=11.210 E(BOND)=783.358 E(ANGL)=353.028 | | E(DIHE)=2221.001 E(IMPR)=93.967 E(VDW )=1725.451 E(ELEC)=-23262.734 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=38.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17127.882 E(kin)=794.269 temperature=53.325 | | Etotal =-17922.151 grad(E)=11.711 E(BOND)=794.805 E(ANGL)=376.237 | | E(DIHE)=2222.044 E(IMPR)=96.721 E(VDW )=1667.903 E(ELEC)=-23120.631 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=35.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.886 E(kin)=26.448 temperature=1.776 | | Etotal =104.633 grad(E)=0.548 E(BOND)=17.175 E(ANGL)=18.040 | | E(DIHE)=3.403 E(IMPR)=5.036 E(VDW )=27.813 E(ELEC)=81.926 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=1.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17348.460 E(kin)=744.173 temperature=49.961 | | Etotal =-18092.633 grad(E)=10.880 E(BOND)=784.538 E(ANGL)=334.538 | | E(DIHE)=2222.295 E(IMPR)=90.328 E(VDW )=1796.336 E(ELEC)=-23362.042 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=35.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17325.468 E(kin)=752.305 temperature=50.507 | | Etotal =-18077.774 grad(E)=11.019 E(BOND)=783.515 E(ANGL)=349.126 | | E(DIHE)=2218.842 E(IMPR)=88.388 E(VDW )=1786.977 E(ELEC)=-23346.383 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=36.747 | | 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)=17.520 E(kin)=10.226 temperature=0.687 | | Etotal =16.213 grad(E)=0.212 E(BOND)=10.438 E(ANGL)=6.997 | | E(DIHE)=2.093 E(IMPR)=2.024 E(VDW )=27.237 E(ELEC)=36.683 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=2.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17226.675 E(kin)=773.287 temperature=51.916 | | Etotal =-17999.962 grad(E)=11.365 E(BOND)=789.160 E(ANGL)=362.682 | | E(DIHE)=2220.443 E(IMPR)=92.555 E(VDW )=1727.440 E(ELEC)=-23233.507 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=36.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.617 E(kin)=29.022 temperature=1.948 | | Etotal =107.982 grad(E)=0.541 E(BOND)=15.291 E(ANGL)=19.260 | | E(DIHE)=3.247 E(IMPR)=5.665 E(VDW )=65.593 E(ELEC)=129.498 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17335.673 E(kin)=746.683 temperature=50.130 | | Etotal =-18082.356 grad(E)=10.858 E(BOND)=773.120 E(ANGL)=351.656 | | E(DIHE)=2228.537 E(IMPR)=92.796 E(VDW )=1752.736 E(ELEC)=-23320.851 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=35.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17351.738 E(kin)=743.192 temperature=49.895 | | Etotal =-18094.930 grad(E)=10.920 E(BOND)=773.993 E(ANGL)=351.719 | | E(DIHE)=2223.437 E(IMPR)=90.520 E(VDW )=1778.343 E(ELEC)=-23353.634 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=35.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.270 E(kin)=8.987 temperature=0.603 | | Etotal =11.836 grad(E)=0.146 E(BOND)=9.561 E(ANGL)=5.159 | | E(DIHE)=3.245 E(IMPR)=2.182 E(VDW )=18.460 E(ELEC)=25.237 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=2.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17268.363 E(kin)=763.255 temperature=51.242 | | Etotal =-18031.618 grad(E)=11.217 E(BOND)=784.104 E(ANGL)=359.027 | | E(DIHE)=2221.441 E(IMPR)=91.876 E(VDW )=1744.407 E(ELEC)=-23273.549 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=35.744 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.344 E(kin)=28.102 temperature=1.887 | | Etotal =99.117 grad(E)=0.496 E(BOND)=15.410 E(ANGL)=16.819 | | E(DIHE)=3.540 E(IMPR)=4.889 E(VDW )=59.646 E(ELEC)=120.825 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17300.510 E(kin)=733.234 temperature=49.227 | | Etotal =-18033.744 grad(E)=11.240 E(BOND)=787.857 E(ANGL)=369.995 | | E(DIHE)=2228.062 E(IMPR)=94.433 E(VDW )=1730.350 E(ELEC)=-23279.958 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=30.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17321.310 E(kin)=740.335 temperature=49.704 | | Etotal =-18061.646 grad(E)=11.027 E(BOND)=777.422 E(ANGL)=353.890 | | E(DIHE)=2226.933 E(IMPR)=88.938 E(VDW )=1729.138 E(ELEC)=-23277.255 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=34.091 | | 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)=11.886 E(kin)=6.585 temperature=0.442 | | Etotal =14.530 grad(E)=0.099 E(BOND)=8.509 E(ANGL)=6.405 | | E(DIHE)=1.285 E(IMPR)=3.347 E(VDW )=25.207 E(ELEC)=36.013 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17281.600 E(kin)=757.525 temperature=50.858 | | Etotal =-18039.125 grad(E)=11.169 E(BOND)=782.434 E(ANGL)=357.743 | | E(DIHE)=2222.814 E(IMPR)=91.142 E(VDW )=1740.590 E(ELEC)=-23274.476 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=35.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.413 E(kin)=26.488 temperature=1.778 | | Etotal =87.121 grad(E)=0.440 E(BOND)=14.303 E(ANGL)=15.079 | | E(DIHE)=3.933 E(IMPR)=4.727 E(VDW )=53.580 E(ELEC)=106.188 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=2.122 | | 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] : 9.31425 7.29743 19.33423 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 4997 SELRPN: 779 atoms have been selected out of 4997 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 4997 SELRPN: 779 atoms have been selected out of 4997 SELRPN: 779 atoms have been selected out of 4997 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 SELRPN: 4997 atoms have been selected out of 4997 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 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 SELRPN: 11 atoms have been selected out of 4997 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 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 SELRPN: 9 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 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 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 SELRPN: 6 atoms have been selected out of 4997 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 96 atoms have been selected out of 4997 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 SELRPN: 101 atoms have been selected out of 4997 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4997 atoms have been selected out of 4997 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= 14991 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 velocity [A/ps] : 0.00235 -0.00172 0.00195 ang. mom. [amu A/ps] : 34613.55377 52155.67739 -6664.78305 kin. ener. [Kcal/mol] : 0.00367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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)=-17661.781 E(kin)=371.963 temperature=24.972 | | Etotal =-18033.744 grad(E)=11.240 E(BOND)=787.857 E(ANGL)=369.995 | | E(DIHE)=2228.062 E(IMPR)=94.433 E(VDW )=1730.350 E(ELEC)=-23279.958 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=30.760 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18071.394 E(kin)=390.820 temperature=26.238 | | Etotal =-18462.214 grad(E)=7.757 E(BOND)=695.742 E(ANGL)=275.133 | | E(DIHE)=2222.619 E(IMPR)=76.334 E(VDW )=1779.204 E(ELEC)=-23551.529 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=36.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17922.141 E(kin)=422.465 temperature=28.363 | | Etotal =-18344.605 grad(E)=8.497 E(BOND)=703.541 E(ANGL)=292.705 | | E(DIHE)=2223.333 E(IMPR)=78.509 E(VDW )=1721.066 E(ELEC)=-23402.741 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=34.246 | | 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)=125.740 E(kin)=28.288 temperature=1.899 | | Etotal =103.731 grad(E)=0.736 E(BOND)=16.148 E(ANGL)=19.637 | | E(DIHE)=2.403 E(IMPR)=5.423 E(VDW )=31.435 E(ELEC)=90.014 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18137.019 E(kin)=373.435 temperature=25.071 | | Etotal =-18510.454 grad(E)=7.343 E(BOND)=695.032 E(ANGL)=258.415 | | E(DIHE)=2216.947 E(IMPR)=73.313 E(VDW )=1852.153 E(ELEC)=-23644.307 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=33.438 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18112.635 E(kin)=379.828 temperature=25.500 | | Etotal =-18492.462 grad(E)=7.598 E(BOND)=690.333 E(ANGL)=271.820 | | E(DIHE)=2218.615 E(IMPR)=74.077 E(VDW )=1836.421 E(ELEC)=-23621.348 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=33.052 | | 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)=18.387 E(kin)=7.839 temperature=0.526 | | Etotal =16.788 grad(E)=0.257 E(BOND)=7.872 E(ANGL)=6.390 | | E(DIHE)=1.955 E(IMPR)=2.469 E(VDW )=23.834 E(ELEC)=32.692 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=1.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18017.388 E(kin)=401.146 temperature=26.932 | | Etotal =-18418.534 grad(E)=8.048 E(BOND)=696.937 E(ANGL)=282.263 | | E(DIHE)=2220.974 E(IMPR)=76.293 E(VDW )=1778.744 E(ELEC)=-23512.044 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=33.649 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.944 E(kin)=29.754 temperature=1.998 | | Etotal =104.816 grad(E)=0.711 E(BOND)=14.317 E(ANGL)=17.951 | | E(DIHE)=3.219 E(IMPR)=4.761 E(VDW )=64.069 E(ELEC)=128.580 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=1.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18126.208 E(kin)=373.464 temperature=25.073 | | Etotal =-18499.672 grad(E)=7.536 E(BOND)=688.785 E(ANGL)=268.713 | | E(DIHE)=2214.629 E(IMPR)=77.344 E(VDW )=1820.332 E(ELEC)=-23609.685 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=35.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18134.165 E(kin)=371.174 temperature=24.919 | | Etotal =-18505.339 grad(E)=7.494 E(BOND)=689.841 E(ANGL)=268.665 | | E(DIHE)=2213.862 E(IMPR)=71.856 E(VDW )=1841.147 E(ELEC)=-23630.940 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=35.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.174 E(kin)=5.096 temperature=0.342 | | Etotal =7.090 grad(E)=0.178 E(BOND)=7.034 E(ANGL)=5.376 | | E(DIHE)=1.584 E(IMPR)=2.059 E(VDW )=14.564 E(ELEC)=16.364 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.182 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18056.313 E(kin)=391.155 temperature=26.261 | | Etotal =-18447.469 grad(E)=7.863 E(BOND)=694.572 E(ANGL)=277.730 | | E(DIHE)=2218.603 E(IMPR)=74.814 E(VDW )=1799.545 E(ELEC)=-23551.676 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=34.308 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.279 E(kin)=28.257 temperature=1.897 | | Etotal =94.950 grad(E)=0.645 E(BOND)=12.820 E(ANGL)=16.296 | | E(DIHE)=4.357 E(IMPR)=4.571 E(VDW )=60.602 E(ELEC)=119.384 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=1.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18094.756 E(kin)=366.096 temperature=24.578 | | Etotal =-18460.852 grad(E)=7.953 E(BOND)=703.060 E(ANGL)=281.205 | | E(DIHE)=2214.201 E(IMPR)=76.650 E(VDW )=1818.919 E(ELEC)=-23593.991 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18114.996 E(kin)=368.541 temperature=24.743 | | Etotal =-18483.537 grad(E)=7.592 E(BOND)=689.379 E(ANGL)=273.465 | | E(DIHE)=2214.004 E(IMPR)=77.549 E(VDW )=1806.823 E(ELEC)=-23583.762 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=34.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.664 E(kin)=4.431 temperature=0.297 | | Etotal =12.806 grad(E)=0.154 E(BOND)=6.908 E(ANGL)=4.069 | | E(DIHE)=1.522 E(IMPR)=1.660 E(VDW )=10.594 E(ELEC)=14.083 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=1.254 | | 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)=-18070.984 E(kin)=385.502 temperature=25.881 | | Etotal =-18456.486 grad(E)=7.795 E(BOND)=693.274 E(ANGL)=276.664 | | E(DIHE)=2217.453 E(IMPR)=75.498 E(VDW )=1801.364 E(ELEC)=-23559.698 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=34.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.352 E(kin)=26.451 temperature=1.776 | | Etotal =83.944 grad(E)=0.576 E(BOND)=11.842 E(ANGL)=14.378 | | E(DIHE)=4.334 E(IMPR)=4.215 E(VDW )=52.844 E(ELEC)=104.556 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=1.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31425 7.29743 19.33423 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= 14991 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18460.852 grad(E)=7.953 E(BOND)=703.060 E(ANGL)=281.205 | | E(DIHE)=2214.201 E(IMPR)=76.650 E(VDW )=1818.919 E(ELEC)=-23593.991 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18468.666 grad(E)=7.676 E(BOND)=699.188 E(ANGL)=277.749 | | E(DIHE)=2214.196 E(IMPR)=76.156 E(VDW )=1818.868 E(ELEC)=-23593.889 | | E(HARM)=0.000 E(CDIH)=5.169 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18526.494 grad(E)=5.381 E(BOND)=669.360 E(ANGL)=252.680 | | E(DIHE)=2214.210 E(IMPR)=72.907 E(VDW )=1818.507 E(ELEC)=-23592.974 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=33.890 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18574.751 grad(E)=4.207 E(BOND)=636.337 E(ANGL)=235.333 | | E(DIHE)=2214.603 E(IMPR)=73.064 E(VDW )=1818.313 E(ELEC)=-23591.099 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=33.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18596.662 grad(E)=5.846 E(BOND)=615.117 E(ANGL)=228.547 | | E(DIHE)=2214.587 E(IMPR)=80.617 E(VDW )=1817.386 E(ELEC)=-23591.302 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=33.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18599.033 grad(E)=4.344 E(BOND)=618.635 E(ANGL)=229.741 | | E(DIHE)=2214.562 E(IMPR)=73.266 E(VDW )=1817.573 E(ELEC)=-23591.254 | | E(HARM)=0.000 E(CDIH)=4.623 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18627.540 grad(E)=2.242 E(BOND)=607.220 E(ANGL)=222.913 | | E(DIHE)=2214.132 E(IMPR)=66.586 E(VDW )=1815.992 E(ELEC)=-23592.614 | | E(HARM)=0.000 E(CDIH)=4.506 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18628.425 grad(E)=2.555 E(BOND)=607.059 E(ANGL)=222.499 | | E(DIHE)=2214.064 E(IMPR)=66.936 E(VDW )=1815.711 E(ELEC)=-23592.902 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=33.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18639.204 grad(E)=2.535 E(BOND)=604.473 E(ANGL)=219.319 | | E(DIHE)=2214.020 E(IMPR)=66.222 E(VDW )=1813.864 E(ELEC)=-23595.321 | | E(HARM)=0.000 E(CDIH)=4.534 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18639.243 grad(E)=2.693 E(BOND)=604.425 E(ANGL)=219.191 | | E(DIHE)=2214.028 E(IMPR)=66.615 E(VDW )=1813.750 E(ELEC)=-23595.476 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=33.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18652.225 grad(E)=2.351 E(BOND)=602.528 E(ANGL)=215.973 | | E(DIHE)=2214.086 E(IMPR)=65.453 E(VDW )=1811.067 E(ELEC)=-23599.673 | | E(HARM)=0.000 E(CDIH)=4.649 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18652.768 grad(E)=2.860 E(BOND)=602.796 E(ANGL)=215.606 | | E(DIHE)=2214.117 E(IMPR)=66.613 E(VDW )=1810.431 E(ELEC)=-23600.725 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=33.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18666.214 grad(E)=2.786 E(BOND)=601.827 E(ANGL)=213.046 | | E(DIHE)=2214.219 E(IMPR)=65.758 E(VDW )=1807.144 E(ELEC)=-23606.379 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=33.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18666.214 grad(E)=2.768 E(BOND)=601.814 E(ANGL)=213.050 | | E(DIHE)=2214.217 E(IMPR)=65.713 E(VDW )=1807.163 E(ELEC)=-23606.343 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=33.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18675.374 grad(E)=3.243 E(BOND)=601.734 E(ANGL)=211.585 | | E(DIHE)=2214.547 E(IMPR)=66.916 E(VDW )=1803.997 E(ELEC)=-23612.072 | | E(HARM)=0.000 E(CDIH)=4.225 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18676.109 grad(E)=2.478 E(BOND)=601.221 E(ANGL)=211.572 | | E(DIHE)=2214.458 E(IMPR)=64.912 E(VDW )=1804.627 E(ELEC)=-23610.851 | | E(HARM)=0.000 E(CDIH)=4.255 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18688.039 grad(E)=1.734 E(BOND)=600.736 E(ANGL)=209.636 | | E(DIHE)=2214.264 E(IMPR)=62.930 E(VDW )=1802.416 E(ELEC)=-23615.873 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=33.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18692.111 grad(E)=2.424 E(BOND)=602.941 E(ANGL)=209.287 | | E(DIHE)=2214.202 E(IMPR)=64.147 E(VDW )=1800.449 E(ELEC)=-23620.950 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=33.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18709.331 grad(E)=2.207 E(BOND)=604.390 E(ANGL)=207.068 | | E(DIHE)=2214.274 E(IMPR)=64.451 E(VDW )=1796.775 E(ELEC)=-23634.290 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=33.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18709.599 grad(E)=2.497 E(BOND)=605.391 E(ANGL)=207.324 | | E(DIHE)=2214.312 E(IMPR)=65.125 E(VDW )=1796.351 E(ELEC)=-23636.168 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=33.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18714.764 grad(E)=4.513 E(BOND)=609.104 E(ANGL)=207.839 | | E(DIHE)=2213.266 E(IMPR)=73.974 E(VDW )=1793.684 E(ELEC)=-23650.455 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=33.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18719.858 grad(E)=2.440 E(BOND)=605.854 E(ANGL)=206.889 | | E(DIHE)=2213.669 E(IMPR)=65.846 E(VDW )=1794.572 E(ELEC)=-23644.570 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=33.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18728.545 grad(E)=1.922 E(BOND)=606.890 E(ANGL)=207.021 | | E(DIHE)=2213.279 E(IMPR)=64.514 E(VDW )=1793.357 E(ELEC)=-23651.375 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=33.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18728.659 grad(E)=1.708 E(BOND)=606.462 E(ANGL)=206.825 | | E(DIHE)=2213.311 E(IMPR)=64.206 E(VDW )=1793.453 E(ELEC)=-23650.682 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=33.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18733.530 grad(E)=1.711 E(BOND)=605.740 E(ANGL)=205.719 | | E(DIHE)=2213.230 E(IMPR)=64.174 E(VDW )=1792.690 E(ELEC)=-23652.903 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=33.609 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-18733.614 grad(E)=1.951 E(BOND)=605.748 E(ANGL)=205.626 | | E(DIHE)=2213.222 E(IMPR)=64.606 E(VDW )=1792.587 E(ELEC)=-23653.235 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=33.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18740.256 grad(E)=1.395 E(BOND)=604.837 E(ANGL)=204.179 | | E(DIHE)=2213.048 E(IMPR)=63.775 E(VDW )=1791.685 E(ELEC)=-23655.708 | | E(HARM)=0.000 E(CDIH)=4.331 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-18741.131 grad(E)=1.859 E(BOND)=605.087 E(ANGL)=203.925 | | E(DIHE)=2212.973 E(IMPR)=64.554 E(VDW )=1791.292 E(ELEC)=-23656.980 | | E(HARM)=0.000 E(CDIH)=4.421 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18749.716 grad(E)=1.422 E(BOND)=603.123 E(ANGL)=204.173 | | E(DIHE)=2212.967 E(IMPR)=63.782 E(VDW )=1790.048 E(ELEC)=-23661.603 | | E(HARM)=0.000 E(CDIH)=4.108 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18750.333 grad(E)=1.805 E(BOND)=603.129 E(ANGL)=204.764 | | E(DIHE)=2212.997 E(IMPR)=64.535 E(VDW )=1789.706 E(ELEC)=-23663.209 | | E(HARM)=0.000 E(CDIH)=4.022 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-18755.074 grad(E)=2.680 E(BOND)=602.917 E(ANGL)=206.104 | | E(DIHE)=2212.509 E(IMPR)=66.180 E(VDW )=1788.782 E(ELEC)=-23669.382 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=33.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-18756.305 grad(E)=1.754 E(BOND)=602.214 E(ANGL)=205.296 | | E(DIHE)=2212.635 E(IMPR)=64.243 E(VDW )=1788.998 E(ELEC)=-23667.462 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=33.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18758.708 grad(E)=2.566 E(BOND)=602.542 E(ANGL)=204.730 | | E(DIHE)=2212.443 E(IMPR)=65.909 E(VDW )=1788.717 E(ELEC)=-23671.081 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=33.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18759.886 grad(E)=1.501 E(BOND)=602.058 E(ANGL)=204.697 | | E(DIHE)=2212.503 E(IMPR)=63.915 E(VDW )=1788.783 E(ELEC)=-23669.766 | | E(HARM)=0.000 E(CDIH)=4.146 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18763.701 grad(E)=1.099 E(BOND)=601.707 E(ANGL)=203.490 | | E(DIHE)=2212.515 E(IMPR)=63.383 E(VDW )=1788.659 E(ELEC)=-23671.512 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=33.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18764.688 grad(E)=1.579 E(BOND)=602.019 E(ANGL)=202.874 | | E(DIHE)=2212.552 E(IMPR)=64.003 E(VDW )=1788.610 E(ELEC)=-23672.952 | | E(HARM)=0.000 E(CDIH)=4.458 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18769.434 grad(E)=1.934 E(BOND)=601.914 E(ANGL)=202.095 | | E(DIHE)=2212.781 E(IMPR)=64.442 E(VDW )=1788.866 E(ELEC)=-23677.638 | | E(HARM)=0.000 E(CDIH)=4.308 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18769.435 grad(E)=1.911 E(BOND)=601.904 E(ANGL)=202.096 | | E(DIHE)=2212.778 E(IMPR)=64.401 E(VDW )=1788.862 E(ELEC)=-23677.583 | | E(HARM)=0.000 E(CDIH)=4.310 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18774.853 grad(E)=1.319 E(BOND)=602.506 E(ANGL)=202.460 | | E(DIHE)=2212.923 E(IMPR)=63.405 E(VDW )=1789.529 E(ELEC)=-23683.701 | | E(HARM)=0.000 E(CDIH)=4.095 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-18774.965 grad(E)=1.503 E(BOND)=602.809 E(ANGL)=202.652 | | E(DIHE)=2212.952 E(IMPR)=63.640 E(VDW )=1789.665 E(ELEC)=-23684.706 | | E(HARM)=0.000 E(CDIH)=4.069 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18779.319 grad(E)=1.334 E(BOND)=603.421 E(ANGL)=202.366 | | E(DIHE)=2212.841 E(IMPR)=63.665 E(VDW )=1790.422 E(ELEC)=-23690.216 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=34.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18779.662 grad(E)=1.741 E(BOND)=603.949 E(ANGL)=202.438 | | E(DIHE)=2212.809 E(IMPR)=64.400 E(VDW )=1790.739 E(ELEC)=-23692.249 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=34.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18784.260 grad(E)=1.380 E(BOND)=605.692 E(ANGL)=202.263 | | E(DIHE)=2212.849 E(IMPR)=63.464 E(VDW )=1791.842 E(ELEC)=-23698.935 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=34.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18784.262 grad(E)=1.350 E(BOND)=605.630 E(ANGL)=202.251 | | E(DIHE)=2212.848 E(IMPR)=63.430 E(VDW )=1791.816 E(ELEC)=-23698.794 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=34.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18788.311 grad(E)=0.955 E(BOND)=604.982 E(ANGL)=201.385 | | E(DIHE)=2212.720 E(IMPR)=62.889 E(VDW )=1792.528 E(ELEC)=-23701.347 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=34.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-18789.445 grad(E)=1.346 E(BOND)=605.294 E(ANGL)=201.175 | | E(DIHE)=2212.639 E(IMPR)=63.230 E(VDW )=1793.242 E(ELEC)=-23703.572 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=34.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-18791.054 grad(E)=2.570 E(BOND)=606.213 E(ANGL)=200.766 | | E(DIHE)=2212.245 E(IMPR)=65.261 E(VDW )=1794.940 E(ELEC)=-23709.082 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=34.440 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18792.503 grad(E)=1.420 E(BOND)=605.425 E(ANGL)=200.664 | | E(DIHE)=2212.377 E(IMPR)=63.107 E(VDW )=1794.201 E(ELEC)=-23706.846 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=34.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18795.523 grad(E)=1.211 E(BOND)=606.050 E(ANGL)=200.344 | | E(DIHE)=2212.226 E(IMPR)=62.703 E(VDW )=1795.256 E(ELEC)=-23710.708 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=34.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18795.524 grad(E)=1.196 E(BOND)=606.034 E(ANGL)=200.342 | | E(DIHE)=2212.228 E(IMPR)=62.687 E(VDW )=1795.243 E(ELEC)=-23710.661 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=34.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18798.452 grad(E)=0.915 E(BOND)=605.947 E(ANGL)=200.297 | | E(DIHE)=2212.104 E(IMPR)=62.309 E(VDW )=1795.935 E(ELEC)=-23713.541 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=34.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18798.898 grad(E)=1.265 E(BOND)=606.216 E(ANGL)=200.494 | | E(DIHE)=2212.070 E(IMPR)=62.692 E(VDW )=1796.364 E(ELEC)=-23715.181 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=34.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18802.123 grad(E)=1.351 E(BOND)=604.900 E(ANGL)=200.989 | | E(DIHE)=2211.925 E(IMPR)=62.607 E(VDW )=1797.774 E(ELEC)=-23718.397 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=33.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18802.130 grad(E)=1.293 E(BOND)=604.921 E(ANGL)=200.944 | | E(DIHE)=2211.930 E(IMPR)=62.534 E(VDW )=1797.711 E(ELEC)=-23718.262 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=33.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18804.786 grad(E)=1.336 E(BOND)=603.075 E(ANGL)=201.212 | | E(DIHE)=2211.520 E(IMPR)=62.669 E(VDW )=1799.326 E(ELEC)=-23720.383 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=33.836 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18804.873 grad(E)=1.118 E(BOND)=603.241 E(ANGL)=201.094 | | E(DIHE)=2211.572 E(IMPR)=62.376 E(VDW )=1799.070 E(ELEC)=-23720.064 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=33.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18806.904 grad(E)=1.196 E(BOND)=602.250 E(ANGL)=200.944 | | E(DIHE)=2211.579 E(IMPR)=62.306 E(VDW )=1800.088 E(ELEC)=-23721.914 | | E(HARM)=0.000 E(CDIH)=4.044 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18806.904 grad(E)=1.188 E(BOND)=602.254 E(ANGL)=200.943 | | E(DIHE)=2211.579 E(IMPR)=62.298 E(VDW )=1800.081 E(ELEC)=-23721.902 | | E(HARM)=0.000 E(CDIH)=4.044 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18808.591 grad(E)=1.141 E(BOND)=602.420 E(ANGL)=200.907 | | E(DIHE)=2211.731 E(IMPR)=62.084 E(VDW )=1801.035 E(ELEC)=-23724.716 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-18808.641 grad(E)=0.960 E(BOND)=602.335 E(ANGL)=200.878 | | E(DIHE)=2211.705 E(IMPR)=61.926 E(VDW )=1800.891 E(ELEC)=-23724.306 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=33.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18810.440 grad(E)=0.692 E(BOND)=602.676 E(ANGL)=200.764 | | E(DIHE)=2211.567 E(IMPR)=61.734 E(VDW )=1801.448 E(ELEC)=-23726.553 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=33.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-18811.376 grad(E)=0.972 E(BOND)=603.736 E(ANGL)=200.976 | | E(DIHE)=2211.406 E(IMPR)=62.006 E(VDW )=1802.285 E(ELEC)=-23729.720 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=33.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-18813.841 grad(E)=1.348 E(BOND)=604.250 E(ANGL)=200.925 | | E(DIHE)=2211.455 E(IMPR)=62.657 E(VDW )=1803.613 E(ELEC)=-23734.505 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=33.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18813.865 grad(E)=1.224 E(BOND)=604.139 E(ANGL)=200.884 | | E(DIHE)=2211.447 E(IMPR)=62.477 E(VDW )=1803.487 E(ELEC)=-23734.076 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=33.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18815.493 grad(E)=1.419 E(BOND)=604.888 E(ANGL)=200.715 | | E(DIHE)=2211.606 E(IMPR)=62.830 E(VDW )=1804.730 E(ELEC)=-23738.018 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=33.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18815.714 grad(E)=1.006 E(BOND)=604.575 E(ANGL)=200.679 | | E(DIHE)=2211.561 E(IMPR)=62.324 E(VDW )=1804.395 E(ELEC)=-23737.005 | | E(HARM)=0.000 E(CDIH)=4.009 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18817.477 grad(E)=0.690 E(BOND)=604.772 E(ANGL)=200.282 | | E(DIHE)=2211.602 E(IMPR)=62.002 E(VDW )=1804.987 E(ELEC)=-23738.993 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=33.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-18817.841 grad(E)=0.938 E(BOND)=605.182 E(ANGL)=200.156 | | E(DIHE)=2211.645 E(IMPR)=62.178 E(VDW )=1805.430 E(ELEC)=-23740.395 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=33.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18819.596 grad(E)=1.038 E(BOND)=605.827 E(ANGL)=199.999 | | E(DIHE)=2211.659 E(IMPR)=62.129 E(VDW )=1806.631 E(ELEC)=-23743.908 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=33.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18819.601 grad(E)=0.989 E(BOND)=605.776 E(ANGL)=199.994 | | E(DIHE)=2211.658 E(IMPR)=62.083 E(VDW )=1806.574 E(ELEC)=-23743.746 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=33.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18821.363 grad(E)=0.897 E(BOND)=606.090 E(ANGL)=200.407 | | E(DIHE)=2211.754 E(IMPR)=61.473 E(VDW )=1807.752 E(ELEC)=-23746.877 | | E(HARM)=0.000 E(CDIH)=4.139 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18821.363 grad(E)=0.899 E(BOND)=606.091 E(ANGL)=200.408 | | E(DIHE)=2211.754 E(IMPR)=61.473 E(VDW )=1807.754 E(ELEC)=-23746.881 | | E(HARM)=0.000 E(CDIH)=4.139 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18823.186 grad(E)=0.694 E(BOND)=605.646 E(ANGL)=200.317 | | E(DIHE)=2211.691 E(IMPR)=60.975 E(VDW )=1808.813 E(ELEC)=-23748.686 | | E(HARM)=0.000 E(CDIH)=4.093 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18823.320 grad(E)=0.883 E(BOND)=605.650 E(ANGL)=200.382 | | E(DIHE)=2211.676 E(IMPR)=61.023 E(VDW )=1809.204 E(ELEC)=-23749.325 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18824.426 grad(E)=1.517 E(BOND)=605.009 E(ANGL)=199.361 | | E(DIHE)=2211.512 E(IMPR)=61.795 E(VDW )=1810.592 E(ELEC)=-23750.956 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=34.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-18824.661 grad(E)=1.036 E(BOND)=605.095 E(ANGL)=199.596 | | E(DIHE)=2211.557 E(IMPR)=61.197 E(VDW )=1810.170 E(ELEC)=-23750.477 | | E(HARM)=0.000 E(CDIH)=4.126 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18826.277 grad(E)=0.717 E(BOND)=604.540 E(ANGL)=198.860 | | E(DIHE)=2211.499 E(IMPR)=60.893 E(VDW )=1811.212 E(ELEC)=-23751.630 | | E(HARM)=0.000 E(CDIH)=4.179 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18826.348 grad(E)=0.860 E(BOND)=604.486 E(ANGL)=198.727 | | E(DIHE)=2211.488 E(IMPR)=60.996 E(VDW )=1811.491 E(ELEC)=-23751.926 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=34.195 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18827.829 grad(E)=0.737 E(BOND)=604.055 E(ANGL)=198.955 | | E(DIHE)=2211.351 E(IMPR)=60.852 E(VDW )=1812.374 E(ELEC)=-23753.803 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=34.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18827.947 grad(E)=0.959 E(BOND)=604.004 E(ANGL)=199.123 | | E(DIHE)=2211.305 E(IMPR)=61.018 E(VDW )=1812.714 E(ELEC)=-23754.499 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=34.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18828.766 grad(E)=1.298 E(BOND)=604.203 E(ANGL)=200.126 | | E(DIHE)=2211.125 E(IMPR)=61.216 E(VDW )=1813.971 E(ELEC)=-23757.844 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=34.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-18829.022 grad(E)=0.814 E(BOND)=604.056 E(ANGL)=199.734 | | E(DIHE)=2211.180 E(IMPR)=60.790 E(VDW )=1813.550 E(ELEC)=-23756.749 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=34.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18830.144 grad(E)=0.583 E(BOND)=604.216 E(ANGL)=199.746 | | E(DIHE)=2211.133 E(IMPR)=60.542 E(VDW )=1814.169 E(ELEC)=-23758.461 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=34.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-18830.437 grad(E)=0.824 E(BOND)=604.529 E(ANGL)=199.874 | | E(DIHE)=2211.099 E(IMPR)=60.648 E(VDW )=1814.702 E(ELEC)=-23759.887 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=34.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-18831.697 grad(E)=0.966 E(BOND)=605.083 E(ANGL)=199.308 | | E(DIHE)=2210.946 E(IMPR)=60.751 E(VDW )=1816.006 E(ELEC)=-23762.516 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=34.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18831.712 grad(E)=0.867 E(BOND)=605.000 E(ANGL)=199.343 | | E(DIHE)=2210.960 E(IMPR)=60.657 E(VDW )=1815.875 E(ELEC)=-23762.259 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=34.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18833.185 grad(E)=0.687 E(BOND)=605.416 E(ANGL)=198.992 | | E(DIHE)=2211.034 E(IMPR)=60.255 E(VDW )=1817.149 E(ELEC)=-23764.649 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=34.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18833.221 grad(E)=0.796 E(BOND)=605.554 E(ANGL)=198.969 | | E(DIHE)=2211.050 E(IMPR)=60.298 E(VDW )=1817.389 E(ELEC)=-23765.084 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=34.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-18834.573 grad(E)=0.780 E(BOND)=606.381 E(ANGL)=199.028 | | E(DIHE)=2211.093 E(IMPR)=60.059 E(VDW )=1818.789 E(ELEC)=-23768.301 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=34.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18834.578 grad(E)=0.830 E(BOND)=606.457 E(ANGL)=199.045 | | E(DIHE)=2211.097 E(IMPR)=60.089 E(VDW )=1818.885 E(ELEC)=-23768.515 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=34.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18835.479 grad(E)=1.128 E(BOND)=607.660 E(ANGL)=199.187 | | E(DIHE)=2211.179 E(IMPR)=60.431 E(VDW )=1820.404 E(ELEC)=-23772.586 | | E(HARM)=0.000 E(CDIH)=4.072 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-18835.594 grad(E)=0.818 E(BOND)=607.294 E(ANGL)=199.109 | | E(DIHE)=2211.156 E(IMPR)=60.122 E(VDW )=1820.015 E(ELEC)=-23771.563 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=34.195 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18836.794 grad(E)=0.561 E(BOND)=607.826 E(ANGL)=198.968 | | E(DIHE)=2211.316 E(IMPR)=59.889 E(VDW )=1821.147 E(ELEC)=-23774.245 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18836.859 grad(E)=0.683 E(BOND)=608.069 E(ANGL)=198.977 | | E(DIHE)=2211.366 E(IMPR)=59.956 E(VDW )=1821.488 E(ELEC)=-23775.034 | | E(HARM)=0.000 E(CDIH)=4.199 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-18838.106 grad(E)=0.513 E(BOND)=607.411 E(ANGL)=198.780 | | E(DIHE)=2211.204 E(IMPR)=59.677 E(VDW )=1822.642 E(ELEC)=-23776.126 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=34.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18838.348 grad(E)=0.725 E(BOND)=607.181 E(ANGL)=198.786 | | E(DIHE)=2211.103 E(IMPR)=59.690 E(VDW )=1823.440 E(ELEC)=-23776.858 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=34.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-18839.462 grad(E)=1.099 E(BOND)=606.065 E(ANGL)=198.651 | | E(DIHE)=2211.222 E(IMPR)=59.923 E(VDW )=1825.572 E(ELEC)=-23779.145 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=34.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-18839.537 grad(E)=0.867 E(BOND)=606.222 E(ANGL)=198.635 | | E(DIHE)=2211.195 E(IMPR)=59.702 E(VDW )=1825.135 E(ELEC)=-23778.687 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=34.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18840.626 grad(E)=0.853 E(BOND)=605.868 E(ANGL)=198.744 | | E(DIHE)=2211.347 E(IMPR)=59.548 E(VDW )=1826.849 E(ELEC)=-23781.224 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=34.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18840.634 grad(E)=0.783 E(BOND)=605.877 E(ANGL)=198.722 | | E(DIHE)=2211.334 E(IMPR)=59.505 E(VDW )=1826.713 E(ELEC)=-23781.026 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=34.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18841.614 grad(E)=0.703 E(BOND)=605.904 E(ANGL)=198.856 | | E(DIHE)=2211.212 E(IMPR)=59.407 E(VDW )=1828.201 E(ELEC)=-23783.458 | | E(HARM)=0.000 E(CDIH)=4.218 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18841.625 grad(E)=0.780 E(BOND)=605.929 E(ANGL)=198.887 | | E(DIHE)=2211.198 E(IMPR)=59.460 E(VDW )=1828.381 E(ELEC)=-23783.747 | | E(HARM)=0.000 E(CDIH)=4.221 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18842.437 grad(E)=0.804 E(BOND)=606.022 E(ANGL)=198.943 | | E(DIHE)=2210.980 E(IMPR)=59.670 E(VDW )=1830.153 E(ELEC)=-23786.494 | | E(HARM)=0.000 E(CDIH)=4.213 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18842.462 grad(E)=0.676 E(BOND)=605.979 E(ANGL)=198.916 | | E(DIHE)=2211.011 E(IMPR)=59.546 E(VDW )=1829.888 E(ELEC)=-23786.087 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=34.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18843.336 grad(E)=0.471 E(BOND)=605.787 E(ANGL)=198.748 | | E(DIHE)=2211.023 E(IMPR)=59.388 E(VDW )=1831.022 E(ELEC)=-23787.581 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=34.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18843.484 grad(E)=0.636 E(BOND)=605.780 E(ANGL)=198.724 | | E(DIHE)=2211.037 E(IMPR)=59.471 E(VDW )=1831.726 E(ELEC)=-23788.496 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=34.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18844.244 grad(E)=0.938 E(BOND)=605.642 E(ANGL)=198.433 | | E(DIHE)=2211.015 E(IMPR)=59.750 E(VDW )=1833.424 E(ELEC)=-23790.857 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=34.218 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-18844.263 grad(E)=0.809 E(BOND)=605.635 E(ANGL)=198.456 | | E(DIHE)=2211.018 E(IMPR)=59.637 E(VDW )=1833.195 E(ELEC)=-23790.541 | | E(HARM)=0.000 E(CDIH)=4.131 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18845.203 grad(E)=0.526 E(BOND)=605.880 E(ANGL)=198.445 | | E(DIHE)=2210.949 E(IMPR)=59.485 E(VDW )=1834.644 E(ELEC)=-23793.053 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=34.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-18845.246 grad(E)=0.629 E(BOND)=606.002 E(ANGL)=198.475 | | E(DIHE)=2210.933 E(IMPR)=59.549 E(VDW )=1835.031 E(ELEC)=-23793.715 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=34.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18846.145 grad(E)=0.456 E(BOND)=606.433 E(ANGL)=198.764 | | E(DIHE)=2210.939 E(IMPR)=59.342 E(VDW )=1836.088 E(ELEC)=-23796.237 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=34.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-18846.471 grad(E)=0.656 E(BOND)=607.130 E(ANGL)=199.237 | | E(DIHE)=2210.955 E(IMPR)=59.306 E(VDW )=1837.233 E(ELEC)=-23798.920 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=34.327 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-18847.107 grad(E)=1.130 E(BOND)=608.031 E(ANGL)=199.583 | | E(DIHE)=2210.872 E(IMPR)=59.673 E(VDW )=1839.373 E(ELEC)=-23803.158 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=34.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-18847.298 grad(E)=0.735 E(BOND)=607.665 E(ANGL)=199.421 | | E(DIHE)=2210.896 E(IMPR)=59.295 E(VDW )=1838.671 E(ELEC)=-23801.785 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=34.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18848.292 grad(E)=0.543 E(BOND)=607.872 E(ANGL)=199.320 | | E(DIHE)=2210.950 E(IMPR)=59.115 E(VDW )=1840.026 E(ELEC)=-23804.028 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=34.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18848.335 grad(E)=0.654 E(BOND)=607.984 E(ANGL)=199.336 | | E(DIHE)=2210.966 E(IMPR)=59.164 E(VDW )=1840.373 E(ELEC)=-23804.593 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=34.291 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18849.187 grad(E)=0.708 E(BOND)=607.784 E(ANGL)=199.087 | | E(DIHE)=2211.134 E(IMPR)=59.126 E(VDW )=1841.676 E(ELEC)=-23806.401 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=34.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18849.189 grad(E)=0.746 E(BOND)=607.783 E(ANGL)=199.079 | | E(DIHE)=2211.144 E(IMPR)=59.151 E(VDW )=1841.749 E(ELEC)=-23806.500 | | E(HARM)=0.000 E(CDIH)=4.149 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 | ------------------------------------------------------------------------------- NBONDS: found 685999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18850.018 grad(E)=0.672 E(BOND)=607.687 E(ANGL)=198.965 | | E(DIHE)=2211.155 E(IMPR)=59.226 E(VDW )=1843.086 E(ELEC)=-23808.537 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=34.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18850.019 grad(E)=0.651 E(BOND)=607.684 E(ANGL)=198.964 | | E(DIHE)=2211.155 E(IMPR)=59.209 E(VDW )=1843.046 E(ELEC)=-23808.477 | | E(HARM)=0.000 E(CDIH)=4.185 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18850.870 grad(E)=0.470 E(BOND)=607.614 E(ANGL)=199.012 | | E(DIHE)=2211.222 E(IMPR)=59.079 E(VDW )=1844.000 E(ELEC)=-23810.165 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=34.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18851.013 grad(E)=0.636 E(BOND)=607.674 E(ANGL)=199.107 | | E(DIHE)=2211.269 E(IMPR)=59.184 E(VDW )=1844.591 E(ELEC)=-23811.191 | | E(HARM)=0.000 E(CDIH)=4.196 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18851.985 grad(E)=0.699 E(BOND)=607.556 E(ANGL)=198.959 | | E(DIHE)=2211.323 E(IMPR)=59.160 E(VDW )=1845.982 E(ELEC)=-23813.222 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=34.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18851.985 grad(E)=0.709 E(BOND)=607.558 E(ANGL)=198.959 | | E(DIHE)=2211.324 E(IMPR)=59.166 E(VDW )=1846.002 E(ELEC)=-23813.250 | | E(HARM)=0.000 E(CDIH)=4.175 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18852.299 grad(E)=1.185 E(BOND)=607.333 E(ANGL)=198.774 | | E(DIHE)=2211.315 E(IMPR)=59.598 E(VDW )=1847.349 E(ELEC)=-23814.846 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=33.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-18852.565 grad(E)=0.648 E(BOND)=607.365 E(ANGL)=198.810 | | E(DIHE)=2211.317 E(IMPR)=59.141 E(VDW )=1846.800 E(ELEC)=-23814.205 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=34.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18853.240 grad(E)=0.441 E(BOND)=607.069 E(ANGL)=198.692 | | E(DIHE)=2211.323 E(IMPR)=58.952 E(VDW )=1847.468 E(ELEC)=-23814.927 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=33.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-18853.379 grad(E)=0.587 E(BOND)=606.967 E(ANGL)=198.673 | | E(DIHE)=2211.329 E(IMPR)=58.965 E(VDW )=1847.946 E(ELEC)=-23815.431 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=33.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-18854.036 grad(E)=0.705 E(BOND)=607.082 E(ANGL)=198.810 | | E(DIHE)=2211.368 E(IMPR)=58.849 E(VDW )=1848.888 E(ELEC)=-23817.154 | | E(HARM)=0.000 E(CDIH)=4.210 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18854.036 grad(E)=0.686 E(BOND)=607.075 E(ANGL)=198.804 | | E(DIHE)=2211.367 E(IMPR)=58.841 E(VDW )=1848.863 E(ELEC)=-23817.108 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=33.913 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18854.773 grad(E)=0.551 E(BOND)=607.545 E(ANGL)=199.006 | | E(DIHE)=2211.402 E(IMPR)=58.651 E(VDW )=1849.837 E(ELEC)=-23819.283 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=33.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18854.783 grad(E)=0.618 E(BOND)=607.630 E(ANGL)=199.048 | | E(DIHE)=2211.408 E(IMPR)=58.674 E(VDW )=1849.972 E(ELEC)=-23819.579 | | E(HARM)=0.000 E(CDIH)=4.194 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18855.488 grad(E)=0.542 E(BOND)=608.105 E(ANGL)=198.945 | | E(DIHE)=2211.464 E(IMPR)=58.642 E(VDW )=1850.867 E(ELEC)=-23821.541 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=33.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18855.508 grad(E)=0.637 E(BOND)=608.226 E(ANGL)=198.942 | | E(DIHE)=2211.476 E(IMPR)=58.706 E(VDW )=1851.048 E(ELEC)=-23821.931 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=33.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18856.213 grad(E)=0.625 E(BOND)=608.610 E(ANGL)=198.631 | | E(DIHE)=2211.497 E(IMPR)=58.704 E(VDW )=1852.117 E(ELEC)=-23823.788 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=33.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18856.213 grad(E)=0.608 E(BOND)=608.595 E(ANGL)=198.636 | | E(DIHE)=2211.497 E(IMPR)=58.693 E(VDW )=1852.088 E(ELEC)=-23823.737 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=33.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18856.952 grad(E)=0.465 E(BOND)=608.679 E(ANGL)=198.306 | | E(DIHE)=2211.497 E(IMPR)=58.693 E(VDW )=1853.088 E(ELEC)=-23825.217 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=33.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18856.977 grad(E)=0.547 E(BOND)=608.735 E(ANGL)=198.255 | | E(DIHE)=2211.499 E(IMPR)=58.764 E(VDW )=1853.312 E(ELEC)=-23825.542 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=33.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18857.752 grad(E)=0.443 E(BOND)=608.877 E(ANGL)=198.331 | | E(DIHE)=2211.535 E(IMPR)=58.673 E(VDW )=1854.245 E(ELEC)=-23827.354 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=33.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18857.796 grad(E)=0.549 E(BOND)=608.983 E(ANGL)=198.395 | | E(DIHE)=2211.548 E(IMPR)=58.717 E(VDW )=1854.529 E(ELEC)=-23827.895 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=33.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-18858.122 grad(E)=1.082 E(BOND)=608.979 E(ANGL)=198.899 | | E(DIHE)=2211.484 E(IMPR)=58.975 E(VDW )=1855.840 E(ELEC)=-23830.190 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=33.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-18858.305 grad(E)=0.649 E(BOND)=608.923 E(ANGL)=198.673 | | E(DIHE)=2211.507 E(IMPR)=58.680 E(VDW )=1855.344 E(ELEC)=-23829.333 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=33.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18858.894 grad(E)=0.455 E(BOND)=608.687 E(ANGL)=198.897 | | E(DIHE)=2211.498 E(IMPR)=58.493 E(VDW )=1856.173 E(ELEC)=-23830.549 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=33.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18858.909 grad(E)=0.524 E(BOND)=608.669 E(ANGL)=198.953 | | E(DIHE)=2211.497 E(IMPR)=58.506 E(VDW )=1856.329 E(ELEC)=-23830.774 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=33.793 | | E(COUP)=0.000 E(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 =-18859.428 grad(E)=0.459 E(BOND)=608.166 E(ANGL)=198.856 | | E(DIHE)=2211.589 E(IMPR)=58.432 E(VDW )=1856.933 E(ELEC)=-23831.310 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=33.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18859.494 grad(E)=0.634 E(BOND)=607.956 E(ANGL)=198.838 | | E(DIHE)=2211.637 E(IMPR)=58.503 E(VDW )=1857.244 E(ELEC)=-23831.581 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=33.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18860.048 grad(E)=0.564 E(BOND)=607.474 E(ANGL)=198.640 | | E(DIHE)=2211.645 E(IMPR)=58.545 E(VDW )=1858.138 E(ELEC)=-23832.381 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=33.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18860.050 grad(E)=0.534 E(BOND)=607.493 E(ANGL)=198.646 | | E(DIHE)=2211.644 E(IMPR)=58.525 E(VDW )=1858.092 E(ELEC)=-23832.340 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=33.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18860.561 grad(E)=0.466 E(BOND)=607.497 E(ANGL)=198.540 | | E(DIHE)=2211.573 E(IMPR)=58.578 E(VDW )=1858.711 E(ELEC)=-23833.311 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=33.774 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18860.617 grad(E)=0.628 E(BOND)=607.541 E(ANGL)=198.521 | | E(DIHE)=2211.542 E(IMPR)=58.698 E(VDW )=1858.996 E(ELEC)=-23833.749 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=33.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18861.136 grad(E)=0.534 E(BOND)=607.960 E(ANGL)=198.623 | | E(DIHE)=2211.601 E(IMPR)=58.540 E(VDW )=1859.871 E(ELEC)=-23835.560 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=33.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18861.139 grad(E)=0.492 E(BOND)=607.918 E(ANGL)=198.608 | | E(DIHE)=2211.596 E(IMPR)=58.527 E(VDW )=1859.802 E(ELEC)=-23835.420 | | E(HARM)=0.000 E(CDIH)=4.049 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18861.634 grad(E)=0.352 E(BOND)=608.064 E(ANGL)=198.505 | | E(DIHE)=2211.662 E(IMPR)=58.441 E(VDW )=1860.321 E(ELEC)=-23836.498 | | E(HARM)=0.000 E(CDIH)=4.074 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-18861.853 grad(E)=0.478 E(BOND)=608.398 E(ANGL)=198.473 | | E(DIHE)=2211.750 E(IMPR)=58.453 E(VDW )=1860.975 E(ELEC)=-23837.831 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=33.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-18862.393 grad(E)=0.684 E(BOND)=608.814 E(ANGL)=198.217 | | E(DIHE)=2211.648 E(IMPR)=58.581 E(VDW )=1862.102 E(ELEC)=-23839.679 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=33.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18862.417 grad(E)=0.564 E(BOND)=608.713 E(ANGL)=198.241 | | E(DIHE)=2211.662 E(IMPR)=58.500 E(VDW )=1861.909 E(ELEC)=-23839.366 | | E(HARM)=0.000 E(CDIH)=4.097 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18862.807 grad(E)=0.695 E(BOND)=609.156 E(ANGL)=198.015 | | E(DIHE)=2211.688 E(IMPR)=58.485 E(VDW )=1862.893 E(ELEC)=-23840.917 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=33.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-18862.848 grad(E)=0.521 E(BOND)=609.022 E(ANGL)=198.051 | | E(DIHE)=2211.681 E(IMPR)=58.407 E(VDW )=1862.660 E(ELEC)=-23840.553 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=33.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18863.319 grad(E)=0.382 E(BOND)=609.336 E(ANGL)=197.930 | | E(DIHE)=2211.709 E(IMPR)=58.357 E(VDW )=1863.291 E(ELEC)=-23841.788 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=33.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-18863.348 grad(E)=0.471 E(BOND)=609.464 E(ANGL)=197.911 | | E(DIHE)=2211.722 E(IMPR)=58.402 E(VDW )=1863.490 E(ELEC)=-23842.171 | | E(HARM)=0.000 E(CDIH)=4.038 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18863.834 grad(E)=0.426 E(BOND)=609.727 E(ANGL)=197.911 | | E(DIHE)=2211.721 E(IMPR)=58.420 E(VDW )=1864.187 E(ELEC)=-23843.615 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=33.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18863.864 grad(E)=0.535 E(BOND)=609.849 E(ANGL)=197.934 | | E(DIHE)=2211.722 E(IMPR)=58.483 E(VDW )=1864.410 E(ELEC)=-23844.071 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=33.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18864.250 grad(E)=0.659 E(BOND)=609.959 E(ANGL)=197.969 | | E(DIHE)=2211.715 E(IMPR)=58.601 E(VDW )=1865.244 E(ELEC)=-23845.506 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=33.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18864.277 grad(E)=0.516 E(BOND)=609.917 E(ANGL)=197.951 | | E(DIHE)=2211.716 E(IMPR)=58.507 E(VDW )=1865.074 E(ELEC)=-23845.216 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=33.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18864.737 grad(E)=0.457 E(BOND)=609.582 E(ANGL)=197.878 | | E(DIHE)=2211.780 E(IMPR)=58.477 E(VDW )=1865.620 E(ELEC)=-23845.811 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=33.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18864.759 grad(E)=0.560 E(BOND)=609.519 E(ANGL)=197.876 | | E(DIHE)=2211.799 E(IMPR)=58.521 E(VDW )=1865.771 E(ELEC)=-23845.972 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=33.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18865.106 grad(E)=0.622 E(BOND)=608.900 E(ANGL)=197.871 | | E(DIHE)=2211.894 E(IMPR)=58.452 E(VDW )=1866.531 E(ELEC)=-23846.469 | | E(HARM)=0.000 E(CDIH)=3.985 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18865.135 grad(E)=0.477 E(BOND)=609.017 E(ANGL)=197.860 | | E(DIHE)=2211.872 E(IMPR)=58.396 E(VDW )=1866.364 E(ELEC)=-23846.362 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=33.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18865.562 grad(E)=0.331 E(BOND)=608.619 E(ANGL)=197.898 | | E(DIHE)=2211.827 E(IMPR)=58.322 E(VDW )=1866.761 E(ELEC)=-23846.720 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=33.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-18865.722 grad(E)=0.444 E(BOND)=608.298 E(ANGL)=198.012 | | E(DIHE)=2211.783 E(IMPR)=58.337 E(VDW )=1867.203 E(ELEC)=-23847.109 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=33.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-18866.146 grad(E)=0.593 E(BOND)=608.298 E(ANGL)=198.117 | | E(DIHE)=2211.889 E(IMPR)=58.496 E(VDW )=1867.650 E(ELEC)=-23848.306 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=33.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18866.155 grad(E)=0.516 E(BOND)=608.283 E(ANGL)=198.094 | | E(DIHE)=2211.875 E(IMPR)=58.440 E(VDW )=1867.592 E(ELEC)=-23848.154 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=33.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18866.490 grad(E)=0.585 E(BOND)=608.464 E(ANGL)=198.045 | | E(DIHE)=2211.971 E(IMPR)=58.556 E(VDW )=1867.902 E(ELEC)=-23849.076 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=33.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18866.508 grad(E)=0.471 E(BOND)=608.415 E(ANGL)=198.044 | | E(DIHE)=2211.953 E(IMPR)=58.484 E(VDW )=1867.843 E(ELEC)=-23848.907 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=33.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18866.898 grad(E)=0.337 E(BOND)=608.449 E(ANGL)=197.905 | | E(DIHE)=2211.922 E(IMPR)=58.407 E(VDW )=1868.038 E(ELEC)=-23849.236 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=33.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-18866.947 grad(E)=0.438 E(BOND)=608.505 E(ANGL)=197.860 | | E(DIHE)=2211.909 E(IMPR)=58.445 E(VDW )=1868.137 E(ELEC)=-23849.399 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=33.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18867.341 grad(E)=0.457 E(BOND)=608.648 E(ANGL)=197.611 | | E(DIHE)=2211.880 E(IMPR)=58.422 E(VDW )=1868.359 E(ELEC)=-23849.846 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=33.603 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18867.342 grad(E)=0.480 E(BOND)=608.661 E(ANGL)=197.601 | | E(DIHE)=2211.878 E(IMPR)=58.431 E(VDW )=1868.371 E(ELEC)=-23849.870 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=33.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18867.687 grad(E)=0.529 E(BOND)=609.153 E(ANGL)=197.528 | | E(DIHE)=2212.017 E(IMPR)=58.334 E(VDW )=1868.495 E(ELEC)=-23850.794 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=33.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18867.693 grad(E)=0.467 E(BOND)=609.088 E(ANGL)=197.530 | | E(DIHE)=2212.001 E(IMPR)=58.316 E(VDW )=1868.481 E(ELEC)=-23850.689 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=33.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.057 grad(E)=0.449 E(BOND)=609.630 E(ANGL)=197.555 | | E(DIHE)=2212.060 E(IMPR)=58.285 E(VDW )=1868.603 E(ELEC)=-23851.739 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=33.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-18868.062 grad(E)=0.505 E(BOND)=609.717 E(ANGL)=197.565 | | E(DIHE)=2212.068 E(IMPR)=58.305 E(VDW )=1868.621 E(ELEC)=-23851.886 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=33.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.362 grad(E)=0.492 E(BOND)=610.199 E(ANGL)=197.619 | | E(DIHE)=2212.003 E(IMPR)=58.427 E(VDW )=1868.761 E(ELEC)=-23852.873 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=33.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18868.373 grad(E)=0.409 E(BOND)=610.111 E(ANGL)=197.604 | | E(DIHE)=2212.013 E(IMPR)=58.368 E(VDW )=1868.738 E(ELEC)=-23852.716 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=33.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.688 grad(E)=0.299 E(BOND)=609.997 E(ANGL)=197.591 | | E(DIHE)=2211.986 E(IMPR)=58.342 E(VDW )=1868.780 E(ELEC)=-23852.871 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=33.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.843 grad(E)=0.412 E(BOND)=609.948 E(ANGL)=197.639 | | E(DIHE)=2211.950 E(IMPR)=58.388 E(VDW )=1868.843 E(ELEC)=-23853.075 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=33.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-18869.105 grad(E)=0.741 E(BOND)=609.697 E(ANGL)=197.485 | | E(DIHE)=2211.921 E(IMPR)=58.676 E(VDW )=1868.839 E(ELEC)=-23853.171 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=33.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18869.168 grad(E)=0.506 E(BOND)=609.743 E(ANGL)=197.513 | | E(DIHE)=2211.929 E(IMPR)=58.501 E(VDW )=1868.838 E(ELEC)=-23853.143 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=33.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.531 grad(E)=0.376 E(BOND)=609.636 E(ANGL)=197.498 | | E(DIHE)=2211.913 E(IMPR)=58.491 E(VDW )=1868.769 E(ELEC)=-23853.285 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=33.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18869.535 grad(E)=0.418 E(BOND)=609.633 E(ANGL)=197.504 | | E(DIHE)=2211.911 E(IMPR)=58.512 E(VDW )=1868.761 E(ELEC)=-23853.302 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=33.392 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.865 grad(E)=0.318 E(BOND)=609.500 E(ANGL)=197.637 | | E(DIHE)=2211.960 E(IMPR)=58.366 E(VDW )=1868.716 E(ELEC)=-23853.480 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=33.382 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18869.921 grad(E)=0.430 E(BOND)=609.460 E(ANGL)=197.745 | | E(DIHE)=2211.991 E(IMPR)=58.348 E(VDW )=1868.690 E(ELEC)=-23853.588 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=33.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18870.216 grad(E)=0.542 E(BOND)=609.199 E(ANGL)=197.837 | | E(DIHE)=2212.046 E(IMPR)=58.383 E(VDW )=1868.561 E(ELEC)=-23853.651 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=33.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-18870.233 grad(E)=0.436 E(BOND)=609.232 E(ANGL)=197.809 | | E(DIHE)=2212.035 E(IMPR)=58.334 E(VDW )=1868.584 E(ELEC)=-23853.640 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=33.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18870.529 grad(E)=0.443 E(BOND)=608.988 E(ANGL)=197.618 | | E(DIHE)=2212.147 E(IMPR)=58.328 E(VDW )=1868.428 E(ELEC)=-23853.418 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=33.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18870.530 grad(E)=0.422 E(BOND)=608.996 E(ANGL)=197.625 | | E(DIHE)=2212.142 E(IMPR)=58.319 E(VDW )=1868.435 E(ELEC)=-23853.429 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=33.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18870.788 grad(E)=0.451 E(BOND)=608.817 E(ANGL)=197.352 | | E(DIHE)=2212.244 E(IMPR)=58.321 E(VDW )=1868.264 E(ELEC)=-23853.137 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=33.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18870.789 grad(E)=0.430 E(BOND)=608.823 E(ANGL)=197.363 | | E(DIHE)=2212.239 E(IMPR)=58.313 E(VDW )=1868.272 E(ELEC)=-23853.151 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=33.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18871.062 grad(E)=0.366 E(BOND)=608.761 E(ANGL)=197.225 | | E(DIHE)=2212.242 E(IMPR)=58.270 E(VDW )=1868.145 E(ELEC)=-23853.035 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=33.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18871.063 grad(E)=0.385 E(BOND)=608.761 E(ANGL)=197.218 | | E(DIHE)=2212.243 E(IMPR)=58.276 E(VDW )=1868.138 E(ELEC)=-23853.028 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 10 ========== set-i-atoms 61 ALA HA set-j-atoms 62 GLY HN R= 3.263 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.243 E(NOE)= 2.960 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.098 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.208 E(NOE)= 2.163 ========== spectrum 1 restraint 191 ========== set-i-atoms 29 THR HA set-j-atoms 30 THR HG21 30 THR HG22 30 THR HG23 R= 5.048 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.258 E(NOE)= 3.321 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.273 E(NOE)= 3.721 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 4 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 4 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.818 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.168 E(NOE)= 1.407 ========== spectrum 1 restraint 10 ========== set-i-atoms 61 ALA HA set-j-atoms 62 GLY HN R= 3.263 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.243 E(NOE)= 2.960 ========== spectrum 1 restraint 45 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.654 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.815 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.078 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.098 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.208 E(NOE)= 2.163 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.514 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.194 E(NOE)= 1.889 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.903 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 191 ========== set-i-atoms 29 THR HA set-j-atoms 30 THR HG21 30 THR HG22 30 THR HG23 R= 5.048 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.258 E(NOE)= 3.321 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.442 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.142 E(NOE)= 1.004 ========== spectrum 1 restraint 501 ========== set-i-atoms 35 LYS HB1 set-j-atoms 36 GLU HN R= 3.974 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.184 E(NOE)= 1.686 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.956 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.273 E(NOE)= 3.721 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.516 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.186 E(NOE)= 1.734 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.034 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.525 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.613 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.173 E(NOE)= 1.491 ========== spectrum 1 restraint 922 ========== set-i-atoms 35 LYS HG2 set-j-atoms 38 VAL HG11 38 VAL HG12 38 VAL HG13 R= 6.038 NOE= 0.00 (- 0.00/+ 5.92) Delta= -0.118 E(NOE)= 0.693 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 19 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 19 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 19.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.242926E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.735 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.735040 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.274 1.329 -0.055 0.759 250.000 ( 23 C | 24 N ) 1.277 1.329 -0.052 0.664 250.000 ( 61 C | 62 N ) 1.249 1.329 -0.080 1.611 250.000 ( 81 N | 81 CA ) 1.395 1.458 -0.063 0.998 250.000 ( 82 C | 83 N ) 1.276 1.329 -0.053 0.712 250.000 ( 91 N | 91 CA ) 1.395 1.458 -0.063 0.986 250.000 ( 90 C | 91 N ) 1.265 1.329 -0.064 1.011 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192705E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 106.121 111.140 -5.019 1.918 250.000 ( 6 N | 6 CA | 6 C ) 105.109 111.140 -6.030 2.769 250.000 ( 7 N | 7 CA | 7 C ) 106.006 111.140 -5.134 2.007 250.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.130 120.002 -5.872 0.525 50.000 ( 29 HA | 29 CA | 29 C ) 101.227 108.991 -7.765 0.918 50.000 ( 34 HN | 34 N | 34 CA ) 114.104 119.237 -5.132 0.401 50.000 ( 34 CB | 34 CG | 34 HG ) 102.528 109.249 -6.721 0.688 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.842 108.128 5.714 0.497 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.825 109.283 -6.459 0.635 50.000 ( 62 HN | 62 N | 62 CA ) 125.856 119.730 6.126 0.572 50.000 ( 61 C | 62 N | 62 HN ) 110.461 119.249 -8.788 1.176 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.312 120.002 -5.690 0.493 50.000 ( 81 HN | 81 N | 81 CA ) 111.973 119.237 -7.263 0.803 50.000 ( 81 CA | 81 CB | 81 HB1 ) 103.814 109.283 -5.469 0.456 50.000 ( 80 C | 81 N | 81 HN ) 126.652 119.249 7.403 0.835 50.000 ( 91 CA | 91 CB | 91 HB ) 103.169 108.278 -5.109 0.398 50.000 ( 99 N | 99 CA | 99 HA ) 102.791 108.051 -5.259 0.421 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.048 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04759 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.933 180.000 -6.067 1.121 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.820 180.000 6.180 1.163 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.834 180.000 7.166 1.564 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -171.467 180.000 -8.533 2.218 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.737 180.000 5.263 0.844 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 172.469 180.000 7.531 1.728 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.837 180.000 5.163 0.812 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.764 180.000 -6.236 1.185 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.162 180.000 -5.838 1.038 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.653 180.000 -6.347 1.227 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -173.713 180.000 -6.287 1.204 100.000 0 ( 75 CZ | 75 NH2 | 75 HE | 75 NE ) 5.208 -0.012 -5.220 2.490 300.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.043 180.000 6.957 1.474 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.884 180.000 -5.116 0.797 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 172.050 180.000 7.950 1.925 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 171.132 180.000 8.868 2.396 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.350 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34978 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 4997 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4997 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 160737 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3466.968 grad(E)=2.978 E(BOND)=58.253 E(ANGL)=153.445 | | E(DIHE)=442.449 E(IMPR)=58.276 E(VDW )=-394.607 E(ELEC)=-3822.112 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4997 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_2.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4997 current= 0 HEAP: maximum use= 2515071 current use= 822672 X-PLOR: total CPU time= 942.6900 s X-PLOR: entry time at 08:26:19 12-Jan-04 X-PLOR: exit time at 08:42:02 12-Jan-04