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 08:26:14 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 266.317 COOR>REMARK E-NOE_restraints: 10.7242 COOR>REMARK E-CDIH_restraints: 0.218359 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.378325E-02 COOR>REMARK RMS-CDIH_restraints: 0.171401 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 6 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 08:18:25 created by user: COOR>ATOM 1 HA GLU 1 2.217 -1.030 -1.540 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.301 0.725 -2.349 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.578000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.475000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.589000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.331000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.204000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.006000 X-PLOR>evaluate ($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= 1637(MAXA= 36000) NBOND= 1632(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 120(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= 2285(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1643(MAXA= 36000) NBOND= 1636(MAXB= 36000) NTHETA= 2944(MAXT= 36000) NGRP= 122(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= 2291(MAXA= 36000) NBOND= 2068(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 338(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= 1643(MAXA= 36000) NBOND= 1636(MAXB= 36000) NTHETA= 2944(MAXT= 36000) NGRP= 122(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= 2291(MAXA= 36000) NBOND= 2068(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 338(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= 1772(MAXA= 36000) NBOND= 1722(MAXB= 36000) NTHETA= 2987(MAXT= 36000) NGRP= 165(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1961(MAXA= 36000) NBOND= 1848(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 228(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= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2018(MAXA= 36000) NBOND= 1886(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 247(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= 2666(MAXA= 36000) NBOND= 2318(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2027(MAXA= 36000) NBOND= 1892(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2675(MAXA= 36000) NBOND= 2324(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2036(MAXA= 36000) NBOND= 1898(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 253(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= 2684(MAXA= 36000) NBOND= 2330(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 469(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= 2039(MAXA= 36000) NBOND= 1900(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 254(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= 2687(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 470(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= 2039(MAXA= 36000) NBOND= 1900(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 254(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= 2687(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 470(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= 2039(MAXA= 36000) NBOND= 1900(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 254(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= 2687(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 470(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= 2060(MAXA= 36000) NBOND= 1914(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 261(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= 2708(MAXA= 36000) NBOND= 2346(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 477(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= 2231(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 318(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= 2879(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 534(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= 2447(MAXA= 36000) NBOND= 2172(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 390(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 2543(MAXA= 36000) NBOND= 2236(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 422(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= 3191(MAXA= 36000) NBOND= 2668(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3401(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2843(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 522(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= 3491(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 738(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= 3017(MAXA= 36000) NBOND= 2552(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 580(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= 3665(MAXA= 36000) NBOND= 2984(MAXB= 36000) NTHETA= 3618(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3830(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3239(MAXA= 36000) NBOND= 2700(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 654(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= 3887(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 870(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= 3377(MAXA= 36000) NBOND= 2792(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 700(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3473(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4121(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 948(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= 3473(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4121(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 948(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= 3473(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4121(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 948(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= 3575(MAXA= 36000) NBOND= 2924(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 766(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= 4223(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3701(MAXA= 36000) NBOND= 3008(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 808(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= 4349(MAXA= 36000) NBOND= 3440(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 1024(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= 3788(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 3659(MAXT= 36000) NGRP= 837(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= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(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= 3947(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 890(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= 4595(MAXA= 36000) NBOND= 3604(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 1106(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= 4154(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 959(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= 4802(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1175(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= 4364(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 1029(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= 5012(MAXA= 36000) NBOND= 3882(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1245(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= 4517(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3902(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5165(MAXA= 36000) NBOND= 3984(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1296(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= 4559(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 1094(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= 5207(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1310(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= 4685(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 1136(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= 5333(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1352(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 5441(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1388(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 3 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN: 2 atoms have been selected out of 4793 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 4793 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4793 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 4793 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4793 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4793 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4793 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3207 atoms have been selected out of 4793 SELRPN: 3207 atoms have been selected out of 4793 SELRPN: 3207 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4793 SELRPN: 1586 atoms have been selected out of 4793 SELRPN: 1586 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9621 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12202 exclusions, 4145 interactions(1-4) and 8057 GB exclusions NBONDS: found 453530 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9133.358 grad(E)=14.459 E(BOND)=174.826 E(ANGL)=123.238 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=842.369 E(ELEC)=-11012.001 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9220.769 grad(E)=13.191 E(BOND)=179.883 E(ANGL)=130.747 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=834.015 E(ELEC)=-11103.623 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9332.788 grad(E)=12.826 E(BOND)=256.596 E(ANGL)=240.873 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=810.103 E(ELEC)=-11378.569 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9481.987 grad(E)=11.878 E(BOND)=366.695 E(ANGL)=173.143 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=793.578 E(ELEC)=-11553.613 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9548.641 grad(E)=12.170 E(BOND)=578.423 E(ANGL)=131.041 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=775.158 E(ELEC)=-11771.473 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9762.562 grad(E)=11.837 E(BOND)=617.488 E(ANGL)=133.478 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=778.458 E(ELEC)=-12030.196 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9898.612 grad(E)=13.417 E(BOND)=900.320 E(ANGL)=153.041 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=798.166 E(ELEC)=-12488.350 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10245.394 grad(E)=15.610 E(BOND)=765.356 E(ANGL)=208.888 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=857.982 E(ELEC)=-12815.830 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10245.534 grad(E)=15.460 E(BOND)=765.429 E(ANGL)=204.082 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=856.255 E(ELEC)=-12809.509 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10593.538 grad(E)=14.181 E(BOND)=753.478 E(ANGL)=206.570 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=907.761 E(ELEC)=-13199.556 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10597.563 grad(E)=13.682 E(BOND)=742.720 E(ANGL)=184.818 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=900.457 E(ELEC)=-13163.768 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10745.312 grad(E)=12.414 E(BOND)=519.352 E(ANGL)=165.485 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=889.977 E(ELEC)=-13058.335 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10749.882 grad(E)=11.934 E(BOND)=542.982 E(ANGL)=151.658 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=891.262 E(ELEC)=-13073.994 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10816.422 grad(E)=11.461 E(BOND)=458.446 E(ANGL)=134.882 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=889.264 E(ELEC)=-13037.224 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10832.903 grad(E)=11.766 E(BOND)=410.196 E(ANGL)=138.352 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=888.102 E(ELEC)=-13007.762 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10882.295 grad(E)=12.064 E(BOND)=351.028 E(ANGL)=211.232 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=873.207 E(ELEC)=-13055.972 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10885.823 grad(E)=11.686 E(BOND)=360.753 E(ANGL)=185.297 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=875.998 E(ELEC)=-13046.080 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10960.633 grad(E)=11.547 E(BOND)=322.801 E(ANGL)=181.047 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=869.530 E(ELEC)=-13072.221 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11035.411 grad(E)=12.324 E(BOND)=318.871 E(ANGL)=179.143 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=862.290 E(ELEC)=-13133.924 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11222.209 grad(E)=12.425 E(BOND)=410.215 E(ANGL)=151.911 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=837.690 E(ELEC)=-13360.235 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11235.402 grad(E)=13.119 E(BOND)=464.554 E(ANGL)=167.010 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=833.963 E(ELEC)=-13439.138 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11265.543 grad(E)=13.645 E(BOND)=849.589 E(ANGL)=198.241 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=804.689 E(ELEC)=-13856.272 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11346.466 grad(E)=11.539 E(BOND)=630.932 E(ANGL)=137.991 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=814.009 E(ELEC)=-13667.608 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11383.667 grad(E)=11.365 E(BOND)=569.504 E(ANGL)=136.618 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=811.938 E(ELEC)=-13639.937 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11410.338 grad(E)=11.784 E(BOND)=487.131 E(ANGL)=145.794 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=808.673 E(ELEC)=-13590.146 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453804 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11461.907 grad(E)=11.743 E(BOND)=404.882 E(ANGL)=175.828 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=809.652 E(ELEC)=-13590.479 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11464.030 grad(E)=11.521 E(BOND)=415.369 E(ANGL)=163.432 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=809.325 E(ELEC)=-13590.367 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11519.509 grad(E)=11.423 E(BOND)=376.702 E(ANGL)=170.000 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=815.416 E(ELEC)=-13619.836 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0014 ----------------------- | Etotal =-11586.937 grad(E)=12.204 E(BOND)=336.184 E(ANGL)=206.638 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=841.096 E(ELEC)=-13709.065 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11688.361 grad(E)=12.228 E(BOND)=465.670 E(ANGL)=151.006 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=884.291 E(ELEC)=-13927.537 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11694.337 grad(E)=11.873 E(BOND)=428.891 E(ANGL)=150.344 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=874.029 E(ELEC)=-13885.810 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11751.745 grad(E)=11.802 E(BOND)=499.615 E(ANGL)=157.473 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=880.701 E(ELEC)=-14027.744 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-11755.292 grad(E)=11.515 E(BOND)=477.280 E(ANGL)=150.049 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=879.039 E(ELEC)=-13999.869 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11793.908 grad(E)=11.348 E(BOND)=490.981 E(ANGL)=148.778 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=878.097 E(ELEC)=-14049.975 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-11796.101 grad(E)=11.471 E(BOND)=500.448 E(ANGL)=152.352 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=877.962 E(ELEC)=-14065.073 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11849.343 grad(E)=11.419 E(BOND)=444.937 E(ANGL)=145.952 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=877.924 E(ELEC)=-14056.365 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11859.872 grad(E)=11.826 E(BOND)=419.380 E(ANGL)=153.432 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=878.952 E(ELEC)=-14049.845 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11951.169 grad(E)=11.471 E(BOND)=459.291 E(ANGL)=157.485 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=897.104 E(ELEC)=-14203.259 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-11965.593 grad(E)=11.980 E(BOND)=508.159 E(ANGL)=176.002 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=911.369 E(ELEC)=-14299.332 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-12042.680 grad(E)=12.619 E(BOND)=516.595 E(ANGL)=183.000 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=942.137 E(ELEC)=-14422.621 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | 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 | ------------------------------------------------------------------------------- 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 4793 X-PLOR> vector do (refx=x) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1848 atoms have been selected out of 4793 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4793 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4793 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4793 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4793 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4793 SELRPN: 0 atoms have been selected out of 4793 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14379 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12202 exclusions, 4145 interactions(1-4) and 8057 GB exclusions NBONDS: found 454193 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 =-12042.680 grad(E)=12.619 E(BOND)=516.595 E(ANGL)=183.000 | | E(DIHE)=713.846 E(IMPR)=13.421 E(VDW )=942.137 E(ELEC)=-14422.621 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12055.134 grad(E)=12.291 E(BOND)=507.572 E(ANGL)=180.237 | | E(DIHE)=713.810 E(IMPR)=13.442 E(VDW )=941.207 E(ELEC)=-14422.312 | | E(HARM)=0.001 E(CDIH)=0.212 E(NCS )=0.000 E(NOE )=10.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12152.445 grad(E)=9.433 E(BOND)=437.646 E(ANGL)=158.681 | | E(DIHE)=713.485 E(IMPR)=13.636 E(VDW )=932.963 E(ELEC)=-14419.530 | | E(HARM)=0.051 E(CDIH)=0.165 E(NCS )=0.000 E(NOE )=10.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12236.913 grad(E)=5.750 E(BOND)=349.933 E(ANGL)=129.349 | | E(DIHE)=712.467 E(IMPR)=63.200 E(VDW )=908.248 E(ELEC)=-14410.722 | | E(HARM)=0.758 E(CDIH)=0.136 E(NCS )=0.000 E(NOE )=9.718 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12318.649 grad(E)=4.242 E(BOND)=316.177 E(ANGL)=126.069 | | E(DIHE)=711.695 E(IMPR)=47.455 E(VDW )=883.643 E(ELEC)=-14413.947 | | E(HARM)=1.155 E(CDIH)=0.254 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12371.970 grad(E)=5.251 E(BOND)=315.178 E(ANGL)=128.326 | | E(DIHE)=710.483 E(IMPR)=34.631 E(VDW )=847.557 E(ELEC)=-14418.985 | | E(HARM)=2.495 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=7.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12430.037 grad(E)=6.019 E(BOND)=319.810 E(ANGL)=123.391 | | E(DIHE)=708.339 E(IMPR)=77.539 E(VDW )=786.072 E(ELEC)=-14458.949 | | E(HARM)=6.516 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-12426.346 grad(E)=4.643 E(BOND)=304.366 E(ANGL)=118.512 | | E(DIHE)=708.901 E(IMPR)=76.615 E(VDW )=801.092 E(ELEC)=-14448.342 | | E(HARM)=5.136 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=5.749 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12551.809 grad(E)=4.695 E(BOND)=287.723 E(ANGL)=158.707 | | E(DIHE)=704.170 E(IMPR)=68.435 E(VDW )=713.097 E(ELEC)=-14509.855 | | E(HARM)=17.358 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12552.658 grad(E)=4.941 E(BOND)=289.836 E(ANGL)=164.866 | | E(DIHE)=703.792 E(IMPR)=68.135 E(VDW )=707.539 E(ELEC)=-14514.520 | | E(HARM)=18.680 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12621.202 grad(E)=5.996 E(BOND)=289.908 E(ANGL)=171.463 | | E(DIHE)=701.378 E(IMPR)=60.091 E(VDW )=683.043 E(ELEC)=-14559.039 | | E(HARM)=25.684 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12626.894 grad(E)=4.560 E(BOND)=273.405 E(ANGL)=167.383 | | E(DIHE)=701.894 E(IMPR)=61.403 E(VDW )=687.958 E(ELEC)=-14549.407 | | E(HARM)=23.926 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12701.136 grad(E)=3.174 E(BOND)=280.176 E(ANGL)=176.055 | | E(DIHE)=699.428 E(IMPR)=59.501 E(VDW )=665.351 E(ELEC)=-14620.590 | | E(HARM)=33.590 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=2.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12702.923 grad(E)=3.686 E(BOND)=289.753 E(ANGL)=179.377 | | E(DIHE)=698.986 E(IMPR)=59.701 E(VDW )=661.714 E(ELEC)=-14633.484 | | E(HARM)=35.628 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12764.788 grad(E)=2.910 E(BOND)=310.218 E(ANGL)=171.534 | | E(DIHE)=697.524 E(IMPR)=58.737 E(VDW )=651.395 E(ELEC)=-14700.581 | | E(HARM)=42.767 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-12769.454 grad(E)=3.718 E(BOND)=330.122 E(ANGL)=171.987 | | E(DIHE)=697.003 E(IMPR)=58.971 E(VDW )=648.011 E(ELEC)=-14724.779 | | E(HARM)=45.727 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0007 ----------------------- | Etotal =-12828.560 grad(E)=4.168 E(BOND)=348.757 E(ANGL)=175.285 | | E(DIHE)=693.773 E(IMPR)=63.967 E(VDW )=627.172 E(ELEC)=-14803.835 | | E(HARM)=62.299 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-12829.308 grad(E)=3.748 E(BOND)=342.224 E(ANGL)=173.520 | | E(DIHE)=694.089 E(IMPR)=63.332 E(VDW )=629.086 E(ELEC)=-14795.902 | | E(HARM)=60.428 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12882.091 grad(E)=4.154 E(BOND)=335.371 E(ANGL)=195.051 | | E(DIHE)=690.968 E(IMPR)=70.398 E(VDW )=610.946 E(ELEC)=-14869.506 | | E(HARM)=80.629 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12882.836 grad(E)=3.713 E(BOND)=331.740 E(ANGL)=191.464 | | E(DIHE)=691.283 E(IMPR)=69.577 E(VDW )=612.660 E(ELEC)=-14861.774 | | E(HARM)=78.283 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12942.978 grad(E)=2.837 E(BOND)=301.865 E(ANGL)=197.713 | | E(DIHE)=689.013 E(IMPR)=70.784 E(VDW )=605.591 E(ELEC)=-14907.000 | | E(HARM)=94.311 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12944.027 grad(E)=3.232 E(BOND)=303.224 E(ANGL)=200.024 | | E(DIHE)=688.691 E(IMPR)=71.055 E(VDW )=604.728 E(ELEC)=-14913.774 | | E(HARM)=96.991 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12991.065 grad(E)=3.377 E(BOND)=280.386 E(ANGL)=201.375 | | E(DIHE)=686.859 E(IMPR)=72.631 E(VDW )=602.495 E(ELEC)=-14953.082 | | E(HARM)=113.050 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12991.103 grad(E)=3.475 E(BOND)=280.690 E(ANGL)=201.657 | | E(DIHE)=686.809 E(IMPR)=72.691 E(VDW )=602.460 E(ELEC)=-14954.221 | | E(HARM)=113.559 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13043.600 grad(E)=3.318 E(BOND)=276.983 E(ANGL)=200.532 | | E(DIHE)=685.465 E(IMPR)=72.880 E(VDW )=603.329 E(ELEC)=-15022.110 | | E(HARM)=132.882 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13044.343 grad(E)=3.729 E(BOND)=280.761 E(ANGL)=201.741 | | E(DIHE)=685.293 E(IMPR)=72.996 E(VDW )=603.618 E(ELEC)=-15031.230 | | E(HARM)=135.738 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=4.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13097.224 grad(E)=3.314 E(BOND)=295.308 E(ANGL)=209.685 | | E(DIHE)=683.131 E(IMPR)=73.307 E(VDW )=603.447 E(ELEC)=-15135.126 | | E(HARM)=166.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=4.828 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13097.237 grad(E)=3.267 E(BOND)=294.517 E(ANGL)=209.377 | | E(DIHE)=683.163 E(IMPR)=73.288 E(VDW )=603.422 E(ELEC)=-15133.496 | | E(HARM)=165.485 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13123.606 grad(E)=3.373 E(BOND)=312.232 E(ANGL)=223.455 | | E(DIHE)=680.660 E(IMPR)=74.771 E(VDW )=600.939 E(ELEC)=-15218.605 | | E(HARM)=195.219 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13125.610 grad(E)=2.752 E(BOND)=302.944 E(ANGL)=219.232 | | E(DIHE)=681.176 E(IMPR)=74.399 E(VDW )=601.241 E(ELEC)=-15200.743 | | E(HARM)=188.688 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=5.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-13155.098 grad(E)=2.247 E(BOND)=306.767 E(ANGL)=217.957 | | E(DIHE)=680.249 E(IMPR)=73.419 E(VDW )=603.128 E(ELEC)=-15243.683 | | E(HARM)=200.340 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13157.155 grad(E)=2.857 E(BOND)=314.264 E(ANGL)=218.645 | | E(DIHE)=679.943 E(IMPR)=73.126 E(VDW )=603.890 E(ELEC)=-15258.254 | | E(HARM)=204.482 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13195.220 grad(E)=2.481 E(BOND)=326.162 E(ANGL)=213.536 | | E(DIHE)=678.716 E(IMPR)=71.113 E(VDW )=609.110 E(ELEC)=-15321.473 | | E(HARM)=220.778 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=5.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13196.843 grad(E)=3.041 E(BOND)=334.956 E(ANGL)=213.813 | | E(DIHE)=678.416 E(IMPR)=70.689 E(VDW )=610.597 E(ELEC)=-15337.571 | | E(HARM)=225.197 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=5.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13236.728 grad(E)=3.050 E(BOND)=333.978 E(ANGL)=207.966 | | E(DIHE)=676.812 E(IMPR)=67.731 E(VDW )=618.767 E(ELEC)=-15392.295 | | E(HARM)=243.087 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=5.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13236.733 grad(E)=3.082 E(BOND)=334.256 E(ANGL)=208.004 | | E(DIHE)=676.795 E(IMPR)=67.704 E(VDW )=618.862 E(ELEC)=-15392.876 | | E(HARM)=243.291 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13280.175 grad(E)=2.768 E(BOND)=320.857 E(ANGL)=207.898 | | E(DIHE)=675.263 E(IMPR)=63.733 E(VDW )=628.362 E(ELEC)=-15444.026 | | E(HARM)=261.468 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13280.472 grad(E)=3.005 E(BOND)=322.057 E(ANGL)=208.747 | | E(DIHE)=675.131 E(IMPR)=63.420 E(VDW )=629.307 E(ELEC)=-15448.649 | | E(HARM)=263.253 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=5.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13312.929 grad(E)=3.362 E(BOND)=309.550 E(ANGL)=209.830 | | E(DIHE)=674.152 E(IMPR)=60.334 E(VDW )=641.708 E(ELEC)=-15493.281 | | E(HARM)=278.559 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13314.603 grad(E)=2.697 E(BOND)=306.219 E(ANGL)=208.190 | | E(DIHE)=674.322 E(IMPR)=60.832 E(VDW )=639.313 E(ELEC)=-15485.143 | | E(HARM)=275.553 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14379 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13590.156 grad(E)=2.734 E(BOND)=306.219 E(ANGL)=208.190 | | E(DIHE)=674.322 E(IMPR)=60.832 E(VDW )=639.313 E(ELEC)=-15485.143 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13598.650 grad(E)=2.008 E(BOND)=301.081 E(ANGL)=206.237 | | E(DIHE)=674.191 E(IMPR)=60.969 E(VDW )=639.053 E(ELEC)=-15486.179 | | E(HARM)=0.007 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13606.755 grad(E)=2.051 E(BOND)=299.308 E(ANGL)=202.994 | | E(DIHE)=673.892 E(IMPR)=61.297 E(VDW )=638.477 E(ELEC)=-15488.584 | | E(HARM)=0.072 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13621.359 grad(E)=1.518 E(BOND)=299.106 E(ANGL)=197.083 | | E(DIHE)=673.623 E(IMPR)=62.280 E(VDW )=638.591 E(ELEC)=-15497.990 | | E(HARM)=0.179 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13628.028 grad(E)=2.246 E(BOND)=307.458 E(ANGL)=192.148 | | E(DIHE)=673.288 E(IMPR)=63.601 E(VDW )=638.818 E(ELEC)=-15510.022 | | E(HARM)=0.460 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13648.393 grad(E)=2.461 E(BOND)=317.966 E(ANGL)=188.048 | | E(DIHE)=672.823 E(IMPR)=66.355 E(VDW )=640.206 E(ELEC)=-15541.860 | | E(HARM)=1.414 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13648.434 grad(E)=2.354 E(BOND)=316.901 E(ANGL)=187.982 | | E(DIHE)=672.842 E(IMPR)=66.228 E(VDW )=640.138 E(ELEC)=-15540.493 | | E(HARM)=1.358 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=4.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13673.429 grad(E)=1.813 E(BOND)=314.519 E(ANGL)=189.243 | | E(DIHE)=671.833 E(IMPR)=68.742 E(VDW )=640.569 E(ELEC)=-15568.069 | | E(HARM)=2.918 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=4.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13674.789 grad(E)=2.243 E(BOND)=317.733 E(ANGL)=191.309 | | E(DIHE)=671.547 E(IMPR)=69.569 E(VDW )=640.779 E(ELEC)=-15576.201 | | E(HARM)=3.534 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=4.313 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-13696.294 grad(E)=2.597 E(BOND)=319.819 E(ANGL)=199.544 | | E(DIHE)=670.321 E(IMPR)=73.095 E(VDW )=643.023 E(ELEC)=-15615.332 | | E(HARM)=6.668 E(CDIH)=2.334 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13696.529 grad(E)=2.345 E(BOND)=317.893 E(ANGL)=198.373 | | E(DIHE)=670.434 E(IMPR)=72.743 E(VDW )=642.784 E(ELEC)=-15611.628 | | E(HARM)=6.314 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13722.242 grad(E)=2.333 E(BOND)=313.075 E(ANGL)=201.628 | | E(DIHE)=669.534 E(IMPR)=75.006 E(VDW )=648.029 E(ELEC)=-15644.736 | | E(HARM)=10.104 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13723.216 grad(E)=2.813 E(BOND)=315.630 E(ANGL)=203.264 | | E(DIHE)=669.329 E(IMPR)=75.584 E(VDW )=649.337 E(ELEC)=-15652.539 | | E(HARM)=11.174 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13758.571 grad(E)=2.202 E(BOND)=303.511 E(ANGL)=205.356 | | E(DIHE)=668.025 E(IMPR)=77.250 E(VDW )=656.691 E(ELEC)=-15692.008 | | E(HARM)=17.851 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=4.215 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13762.643 grad(E)=2.980 E(BOND)=306.462 E(ANGL)=209.117 | | E(DIHE)=667.439 E(IMPR)=78.177 E(VDW )=660.480 E(ELEC)=-15710.924 | | E(HARM)=21.730 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13796.566 grad(E)=3.234 E(BOND)=313.603 E(ANGL)=223.541 | | E(DIHE)=665.363 E(IMPR)=79.502 E(VDW )=671.480 E(ELEC)=-15791.669 | | E(HARM)=36.533 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13797.274 grad(E)=2.805 E(BOND)=309.166 E(ANGL)=220.683 | | E(DIHE)=665.610 E(IMPR)=79.305 E(VDW )=669.991 E(ELEC)=-15781.463 | | E(HARM)=34.419 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13831.014 grad(E)=2.432 E(BOND)=316.501 E(ANGL)=222.824 | | E(DIHE)=664.292 E(IMPR)=79.543 E(VDW )=678.988 E(ELEC)=-15846.310 | | E(HARM)=47.923 E(CDIH)=0.869 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13831.391 grad(E)=2.698 E(BOND)=319.998 E(ANGL)=223.753 | | E(DIHE)=664.145 E(IMPR)=79.595 E(VDW )=680.130 E(ELEC)=-15854.023 | | E(HARM)=49.704 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13867.723 grad(E)=2.666 E(BOND)=329.057 E(ANGL)=218.746 | | E(DIHE)=662.448 E(IMPR)=78.895 E(VDW )=689.545 E(ELEC)=-15918.893 | | E(HARM)=66.357 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13868.565 grad(E)=3.100 E(BOND)=334.745 E(ANGL)=218.858 | | E(DIHE)=662.161 E(IMPR)=78.821 E(VDW )=691.367 E(ELEC)=-15930.559 | | E(HARM)=69.646 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=4.567 | | 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 455294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13907.953 grad(E)=2.670 E(BOND)=344.072 E(ANGL)=216.543 | | E(DIHE)=660.233 E(IMPR)=77.332 E(VDW )=705.653 E(ELEC)=-16012.345 | | E(HARM)=93.002 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13908.052 grad(E)=2.802 E(BOND)=345.934 E(ANGL)=216.845 | | E(DIHE)=660.136 E(IMPR)=77.278 E(VDW )=706.467 E(ELEC)=-16016.717 | | E(HARM)=94.357 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13939.042 grad(E)=2.648 E(BOND)=339.710 E(ANGL)=212.672 | | E(DIHE)=659.113 E(IMPR)=76.086 E(VDW )=720.074 E(ELEC)=-16069.165 | | E(HARM)=115.384 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13939.052 grad(E)=2.602 E(BOND)=339.411 E(ANGL)=212.644 | | E(DIHE)=659.130 E(IMPR)=76.101 E(VDW )=719.817 E(ELEC)=-16068.217 | | E(HARM)=114.981 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=5.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13966.085 grad(E)=2.456 E(BOND)=324.121 E(ANGL)=208.733 | | E(DIHE)=658.028 E(IMPR)=75.344 E(VDW )=728.133 E(ELEC)=-16099.437 | | E(HARM)=132.510 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13966.123 grad(E)=2.544 E(BOND)=324.264 E(ANGL)=208.768 | | E(DIHE)=657.987 E(IMPR)=75.328 E(VDW )=728.481 E(ELEC)=-16100.672 | | E(HARM)=133.235 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=5.280 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13990.573 grad(E)=2.504 E(BOND)=314.252 E(ANGL)=208.666 | | E(DIHE)=656.909 E(IMPR)=74.899 E(VDW )=735.349 E(ELEC)=-16136.074 | | E(HARM)=149.320 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13990.579 grad(E)=2.469 E(BOND)=314.123 E(ANGL)=208.593 | | E(DIHE)=656.925 E(IMPR)=74.900 E(VDW )=735.232 E(ELEC)=-16135.514 | | E(HARM)=149.055 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=5.170 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14014.147 grad(E)=2.336 E(BOND)=311.398 E(ANGL)=207.433 | | E(DIHE)=655.986 E(IMPR)=73.060 E(VDW )=739.645 E(ELEC)=-16169.738 | | E(HARM)=162.199 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=5.081 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14014.239 grad(E)=2.462 E(BOND)=312.245 E(ANGL)=207.655 | | E(DIHE)=655.925 E(IMPR)=72.955 E(VDW )=739.977 E(ELEC)=-16172.011 | | E(HARM)=163.114 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14038.775 grad(E)=2.346 E(BOND)=315.063 E(ANGL)=204.153 | | E(DIHE)=654.608 E(IMPR)=71.830 E(VDW )=743.042 E(ELEC)=-16209.587 | | E(HARM)=175.700 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=5.363 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14038.813 grad(E)=2.429 E(BOND)=315.860 E(ANGL)=204.199 | | E(DIHE)=654.556 E(IMPR)=71.797 E(VDW )=743.195 E(ELEC)=-16211.121 | | E(HARM)=176.242 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=5.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14061.244 grad(E)=2.544 E(BOND)=329.512 E(ANGL)=206.487 | | E(DIHE)=653.338 E(IMPR)=70.439 E(VDW )=747.583 E(ELEC)=-16263.689 | | E(HARM)=188.002 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=5.725 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14061.401 grad(E)=2.357 E(BOND)=327.114 E(ANGL)=205.937 | | E(DIHE)=653.429 E(IMPR)=70.508 E(VDW )=747.195 E(ELEC)=-16259.630 | | E(HARM)=187.043 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=5.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14081.564 grad(E)=2.402 E(BOND)=337.037 E(ANGL)=207.471 | | E(DIHE)=652.467 E(IMPR)=70.733 E(VDW )=749.449 E(ELEC)=-16302.327 | | E(HARM)=196.439 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=5.798 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14081.669 grad(E)=2.247 E(BOND)=335.280 E(ANGL)=207.128 | | E(DIHE)=652.529 E(IMPR)=70.697 E(VDW )=749.266 E(ELEC)=-16299.456 | | E(HARM)=195.770 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14102.767 grad(E)=2.004 E(BOND)=338.203 E(ANGL)=210.237 | | E(DIHE)=651.254 E(IMPR)=70.887 E(VDW )=747.605 E(ELEC)=-16330.398 | | E(HARM)=202.829 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14103.149 grad(E)=2.270 E(BOND)=340.712 E(ANGL)=211.264 | | E(DIHE)=651.064 E(IMPR)=70.954 E(VDW )=747.415 E(ELEC)=-16335.174 | | E(HARM)=203.998 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=5.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14124.008 grad(E)=2.283 E(BOND)=341.983 E(ANGL)=219.913 | | E(DIHE)=649.573 E(IMPR)=72.638 E(VDW )=743.359 E(ELEC)=-16369.452 | | E(HARM)=211.463 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=5.730 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4793 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4793 atoms have been selected out of 4793 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1848 atoms have been selected out of 4793 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.15985 -0.40698 13.91602 velocity [A/ps] : 0.00570 -0.00985 -0.01327 ang. mom. [amu A/ps] : -70109.67848 14686.46437 -884.86588 kin. ener. [Kcal/mol] : 0.08754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.15985 -0.40698 13.91602 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)=-12935.843 E(kin)=1399.628 temperature=97.966 | | Etotal =-14335.471 grad(E)=2.398 E(BOND)=341.983 E(ANGL)=219.913 | | E(DIHE)=649.573 E(IMPR)=72.638 E(VDW )=743.359 E(ELEC)=-16369.452 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=5.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11635.200 E(kin)=1275.711 temperature=89.292 | | Etotal =-12910.911 grad(E)=16.217 E(BOND)=743.045 E(ANGL)=554.471 | | E(DIHE)=647.506 E(IMPR)=83.974 E(VDW )=710.288 E(ELEC)=-16139.435 | | E(HARM)=479.241 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12114.942 E(kin)=1220.082 temperature=85.399 | | Etotal =-13335.024 grad(E)=13.433 E(BOND)=598.498 E(ANGL)=440.365 | | E(DIHE)=647.143 E(IMPR)=80.999 E(VDW )=763.689 E(ELEC)=-16247.749 | | E(HARM)=371.638 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=7.964 | | 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 50 steps ----------------------- | E(kin)+E(total)=413.920 E(kin)=147.691 temperature=10.337 | | Etotal =335.219 grad(E)=2.434 E(BOND)=75.967 E(ANGL)=72.643 | | E(DIHE)=1.422 E(IMPR)=2.892 E(VDW )=30.198 E(ELEC)=78.042 | | E(HARM)=171.061 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11821.549 E(kin)=1447.032 temperature=101.284 | | Etotal =-13268.581 grad(E)=15.304 E(BOND)=582.526 E(ANGL)=521.377 | | E(DIHE)=649.590 E(IMPR)=95.496 E(VDW )=814.401 E(ELEC)=-16377.661 | | E(HARM)=433.774 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=9.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11698.966 E(kin)=1465.509 temperature=102.577 | | Etotal =-13164.475 grad(E)=14.644 E(BOND)=633.142 E(ANGL)=503.702 | | E(DIHE)=645.565 E(IMPR)=91.601 E(VDW )=757.314 E(ELEC)=-16292.993 | | E(HARM)=484.372 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=10.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.236 E(kin)=99.361 temperature=6.955 | | Etotal =118.417 grad(E)=1.579 E(BOND)=69.162 E(ANGL)=54.195 | | E(DIHE)=1.938 E(IMPR)=3.201 E(VDW )=27.377 E(ELEC)=73.074 | | E(HARM)=33.548 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.755 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11906.954 E(kin)=1342.795 temperature=93.988 | | Etotal =-13249.750 grad(E)=14.038 E(BOND)=615.820 E(ANGL)=472.033 | | E(DIHE)=646.354 E(IMPR)=86.300 E(VDW )=760.502 E(ELEC)=-16270.371 | | E(HARM)=428.005 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=9.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=361.661 E(kin)=175.787 temperature=12.304 | | Etotal =265.460 grad(E)=2.139 E(BOND)=74.681 E(ANGL)=71.484 | | E(DIHE)=1.874 E(IMPR)=6.116 E(VDW )=28.998 E(ELEC)=78.911 | | E(HARM)=135.539 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11832.342 E(kin)=1519.185 temperature=106.334 | | Etotal =-13351.526 grad(E)=13.072 E(BOND)=615.322 E(ANGL)=427.605 | | E(DIHE)=656.597 E(IMPR)=90.404 E(VDW )=753.231 E(ELEC)=-16343.016 | | E(HARM)=437.789 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=7.746 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11812.219 E(kin)=1432.711 temperature=100.281 | | Etotal =-13244.930 grad(E)=14.266 E(BOND)=623.413 E(ANGL)=482.874 | | E(DIHE)=649.314 E(IMPR)=93.857 E(VDW )=803.309 E(ELEC)=-16348.542 | | E(HARM)=439.141 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=8.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.702 E(kin)=83.628 temperature=5.854 | | Etotal =81.501 grad(E)=1.361 E(BOND)=54.261 E(ANGL)=38.466 | | E(DIHE)=3.125 E(IMPR)=1.792 E(VDW )=23.959 E(ELEC)=15.259 | | E(HARM)=6.461 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=0.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11875.376 E(kin)=1372.767 temperature=96.086 | | Etotal =-13248.143 grad(E)=14.114 E(BOND)=618.351 E(ANGL)=475.647 | | E(DIHE)=647.340 E(IMPR)=88.819 E(VDW )=774.771 E(ELEC)=-16296.428 | | E(HARM)=431.717 E(CDIH)=2.640 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)=298.773 E(kin)=157.254 temperature=11.007 | | Etotal =221.808 grad(E)=1.918 E(BOND)=68.647 E(ANGL)=62.657 | | E(DIHE)=2.746 E(IMPR)=6.221 E(VDW )=34.046 E(ELEC)=74.745 | | E(HARM)=110.855 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=2.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11889.232 E(kin)=1354.105 temperature=94.779 | | Etotal =-13243.337 grad(E)=14.791 E(BOND)=658.285 E(ANGL)=498.365 | | E(DIHE)=661.849 E(IMPR)=84.404 E(VDW )=764.247 E(ELEC)=-16359.154 | | E(HARM)=439.055 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11879.415 E(kin)=1436.138 temperature=100.521 | | Etotal =-13315.553 grad(E)=14.153 E(BOND)=606.707 E(ANGL)=467.839 | | E(DIHE)=659.297 E(IMPR)=88.500 E(VDW )=743.863 E(ELEC)=-16334.031 | | E(HARM)=440.554 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=8.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.706 E(kin)=60.901 temperature=4.263 | | Etotal =56.552 grad(E)=0.849 E(BOND)=45.550 E(ANGL)=25.896 | | E(DIHE)=2.960 E(IMPR)=1.893 E(VDW )=7.624 E(ELEC)=14.525 | | E(HARM)=2.708 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=1.038 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11876.386 E(kin)=1388.610 temperature=97.195 | | Etotal =-13264.996 grad(E)=14.124 E(BOND)=615.440 E(ANGL)=473.695 | | E(DIHE)=650.330 E(IMPR)=88.739 E(VDW )=767.044 E(ELEC)=-16305.829 | | E(HARM)=433.927 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=8.987 | | 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 200 steps ----------------------- | E(kin)+E(total)=258.856 E(kin)=142.221 temperature=9.955 | | Etotal =196.343 grad(E)=1.715 E(BOND)=63.863 E(ANGL)=55.889 | | E(DIHE)=5.887 E(IMPR)=5.472 E(VDW )=32.604 E(ELEC)=67.142 | | E(HARM)=96.089 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=1.884 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16175 -0.40947 13.91550 velocity [A/ps] : -0.00597 0.00685 0.01629 ang. mom. [amu A/ps] : 11808.68725 -96744.06097 44261.61257 kin. ener. [Kcal/mol] : 0.09961 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: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1848 atoms have been selected out of 4793 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16175 -0.40947 13.91550 velocity [A/ps] : 0.03349 0.00918 0.01326 ang. mom. [amu A/ps] : 49317.55074 289294.66874 7488.72553 kin. ener. [Kcal/mol] : 0.39563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16175 -0.40947 13.91550 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)=-10810.850 E(kin)=2871.541 temperature=200.991 | | Etotal =-13682.391 grad(E)=14.531 E(BOND)=658.285 E(ANGL)=498.365 | | E(DIHE)=661.849 E(IMPR)=84.404 E(VDW )=764.247 E(ELEC)=-16359.154 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8932.846 E(kin)=2703.492 temperature=189.229 | | Etotal =-11636.338 grad(E)=23.318 E(BOND)=1180.658 E(ANGL)=881.785 | | E(DIHE)=663.045 E(IMPR)=97.267 E(VDW )=724.860 E(ELEC)=-16052.634 | | E(HARM)=853.405 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=12.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9688.347 E(kin)=2550.027 temperature=178.487 | | Etotal =-12238.374 grad(E)=21.148 E(BOND)=1010.838 E(ANGL)=755.377 | | E(DIHE)=661.862 E(IMPR)=89.426 E(VDW )=794.318 E(ELEC)=-16234.929 | | E(HARM)=669.943 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=11.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=599.639 E(kin)=166.476 temperature=11.652 | | Etotal =505.104 grad(E)=1.715 E(BOND)=100.982 E(ANGL)=85.375 | | E(DIHE)=3.570 E(IMPR)=4.342 E(VDW )=44.129 E(ELEC)=110.929 | | E(HARM)=294.589 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=1.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9044.868 E(kin)=2843.496 temperature=199.028 | | Etotal =-11888.364 grad(E)=23.138 E(BOND)=1087.865 E(ANGL)=893.814 | | E(DIHE)=665.774 E(IMPR)=96.165 E(VDW )=856.984 E(ELEC)=-16281.902 | | E(HARM)=773.662 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=17.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8970.361 E(kin)=2880.209 temperature=201.598 | | Etotal =-11850.570 grad(E)=22.622 E(BOND)=1100.890 E(ANGL)=841.503 | | E(DIHE)=665.005 E(IMPR)=97.145 E(VDW )=806.457 E(ELEC)=-16183.922 | | E(HARM)=804.957 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=13.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.811 E(kin)=87.273 temperature=6.109 | | Etotal =94.127 grad(E)=0.807 E(BOND)=71.659 E(ANGL)=50.330 | | E(DIHE)=2.178 E(IMPR)=1.395 E(VDW )=41.646 E(ELEC)=72.880 | | E(HARM)=16.812 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9329.354 E(kin)=2715.118 temperature=190.042 | | Etotal =-12044.472 grad(E)=21.885 E(BOND)=1055.864 E(ANGL)=798.440 | | E(DIHE)=663.434 E(IMPR)=93.286 E(VDW )=800.388 E(ELEC)=-16209.425 | | E(HARM)=737.450 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=12.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=556.357 E(kin)=211.944 temperature=14.835 | | Etotal =411.817 grad(E)=1.529 E(BOND)=98.456 E(ANGL)=82.252 | | E(DIHE)=3.349 E(IMPR)=5.030 E(VDW )=43.333 E(ELEC)=97.256 | | E(HARM)=219.294 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=2.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8947.696 E(kin)=2827.857 temperature=197.933 | | Etotal =-11775.554 grad(E)=22.647 E(BOND)=1112.401 E(ANGL)=829.465 | | E(DIHE)=671.667 E(IMPR)=90.306 E(VDW )=773.842 E(ELEC)=-16106.583 | | E(HARM)=834.942 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=15.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9028.852 E(kin)=2840.197 temperature=198.797 | | Etotal =-11869.048 grad(E)=22.489 E(BOND)=1094.785 E(ANGL)=828.697 | | E(DIHE)=665.334 E(IMPR)=91.901 E(VDW )=795.387 E(ELEC)=-16142.813 | | E(HARM)=779.213 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=13.882 | | 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)=35.171 E(kin)=70.153 temperature=4.910 | | Etotal =82.646 grad(E)=0.681 E(BOND)=52.705 E(ANGL)=35.821 | | E(DIHE)=2.828 E(IMPR)=2.161 E(VDW )=32.502 E(ELEC)=56.037 | | E(HARM)=29.862 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=3.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9229.187 E(kin)=2756.811 temperature=192.961 | | Etotal =-11985.997 grad(E)=22.086 E(BOND)=1068.837 E(ANGL)=808.525 | | E(DIHE)=664.067 E(IMPR)=92.824 E(VDW )=798.721 E(ELEC)=-16187.221 | | E(HARM)=751.371 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=12.822 | | 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)=476.272 E(kin)=187.254 temperature=13.107 | | Etotal =349.539 grad(E)=1.340 E(BOND)=87.892 E(ANGL)=71.704 | | E(DIHE)=3.308 E(IMPR)=4.342 E(VDW )=40.118 E(ELEC)=91.316 | | E(HARM)=180.955 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=2.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9036.979 E(kin)=2939.019 temperature=205.714 | | Etotal =-11975.998 grad(E)=21.557 E(BOND)=1053.087 E(ANGL)=767.920 | | E(DIHE)=671.376 E(IMPR)=91.556 E(VDW )=809.298 E(ELEC)=-16129.377 | | E(HARM)=744.718 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=12.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8988.269 E(kin)=2875.033 temperature=201.235 | | Etotal =-11863.303 grad(E)=22.588 E(BOND)=1094.769 E(ANGL)=830.756 | | E(DIHE)=669.813 E(IMPR)=94.882 E(VDW )=787.278 E(ELEC)=-16136.290 | | E(HARM)=776.325 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=14.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.354 E(kin)=55.193 temperature=3.863 | | Etotal =61.362 grad(E)=0.620 E(BOND)=48.946 E(ANGL)=30.527 | | E(DIHE)=2.577 E(IMPR)=2.176 E(VDW )=24.135 E(ELEC)=37.776 | | E(HARM)=29.247 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=1.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9168.957 E(kin)=2786.366 temperature=195.029 | | Etotal =-11955.324 grad(E)=22.212 E(BOND)=1075.320 E(ANGL)=814.083 | | E(DIHE)=665.504 E(IMPR)=93.339 E(VDW )=795.860 E(ELEC)=-16174.489 | | E(HARM)=757.610 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=13.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=425.722 E(kin)=172.279 temperature=12.059 | | Etotal =308.864 grad(E)=1.221 E(BOND)=80.738 E(ANGL)=64.666 | | E(DIHE)=4.007 E(IMPR)=4.014 E(VDW )=37.112 E(ELEC)=84.244 | | E(HARM)=157.763 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=2.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16390 -0.41046 13.91640 velocity [A/ps] : -0.02032 0.01297 0.01582 ang. mom. [amu A/ps] : -82419.07089 124302.66205 58227.81609 kin. ener. [Kcal/mol] : 0.23808 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: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1848 atoms have been selected out of 4793 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16390 -0.41046 13.91640 velocity [A/ps] : -0.00811 0.01275 -0.02742 ang. mom. [amu A/ps] : 177196.93449-159273.12035 -72063.14755 kin. ener. [Kcal/mol] : 0.28069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16390 -0.41046 13.91640 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)=-8278.541 E(kin)=4442.175 temperature=310.926 | | Etotal =-12720.716 grad(E)=21.096 E(BOND)=1053.087 E(ANGL)=767.920 | | E(DIHE)=671.376 E(IMPR)=91.556 E(VDW )=809.298 E(ELEC)=-16129.377 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=12.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6013.193 E(kin)=4089.343 temperature=286.230 | | Etotal =-10102.536 grad(E)=29.109 E(BOND)=1727.840 E(ANGL)=1204.913 | | E(DIHE)=664.250 E(IMPR)=101.743 E(VDW )=702.720 E(ELEC)=-15753.186 | | E(HARM)=1225.730 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=16.986 | | 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)=-6976.259 E(kin)=3910.778 temperature=273.732 | | Etotal =-10887.037 grad(E)=26.973 E(BOND)=1475.839 E(ANGL)=1089.685 | | E(DIHE)=671.110 E(IMPR)=98.863 E(VDW )=783.919 E(ELEC)=-15976.629 | | E(HARM)=945.915 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=19.183 | | 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)=756.668 E(kin)=193.108 temperature=13.516 | | Etotal =671.130 grad(E)=1.624 E(BOND)=128.363 E(ANGL)=97.166 | | E(DIHE)=4.284 E(IMPR)=3.174 E(VDW )=60.522 E(ELEC)=151.354 | | E(HARM)=414.591 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=3.280 | | 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 457148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6013.777 E(kin)=4264.640 temperature=298.500 | | Etotal =-10278.417 grad(E)=29.371 E(BOND)=1648.836 E(ANGL)=1255.065 | | E(DIHE)=667.025 E(IMPR)=109.700 E(VDW )=871.164 E(ELEC)=-15982.340 | | E(HARM)=1126.936 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=16.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5991.338 E(kin)=4292.453 temperature=300.447 | | Etotal =-10283.791 grad(E)=28.603 E(BOND)=1621.872 E(ANGL)=1191.210 | | E(DIHE)=660.624 E(IMPR)=107.585 E(VDW )=804.740 E(ELEC)=-15853.426 | | E(HARM)=1158.783 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=18.382 | | 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)=14.790 E(kin)=89.992 temperature=6.299 | | Etotal =87.805 grad(E)=0.765 E(BOND)=74.573 E(ANGL)=48.290 | | E(DIHE)=2.342 E(IMPR)=3.171 E(VDW )=49.475 E(ELEC)=75.546 | | E(HARM)=13.927 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=2.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6483.798 E(kin)=4101.615 temperature=287.089 | | Etotal =-10585.414 grad(E)=27.788 E(BOND)=1548.855 E(ANGL)=1140.447 | | E(DIHE)=665.867 E(IMPR)=103.224 E(VDW )=794.329 E(ELEC)=-15915.028 | | E(HARM)=1052.349 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=18.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=727.255 E(kin)=243.133 temperature=17.018 | | Etotal =565.720 grad(E)=1.509 E(BOND)=127.869 E(ANGL)=91.997 | | E(DIHE)=6.278 E(IMPR)=5.393 E(VDW )=56.247 E(ELEC)=134.545 | | E(HARM)=312.038 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6058.062 E(kin)=4301.201 temperature=301.059 | | Etotal =-10359.263 grad(E)=28.191 E(BOND)=1540.028 E(ANGL)=1182.148 | | E(DIHE)=676.314 E(IMPR)=100.490 E(VDW )=777.596 E(ELEC)=-15798.399 | | E(HARM)=1136.385 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=21.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6107.387 E(kin)=4292.092 temperature=300.421 | | Etotal =-10399.479 grad(E)=28.382 E(BOND)=1600.182 E(ANGL)=1159.035 | | E(DIHE)=669.075 E(IMPR)=99.254 E(VDW )=850.690 E(ELEC)=-15883.399 | | E(HARM)=1081.286 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=18.084 | | 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)=46.595 E(kin)=90.413 temperature=6.328 | | Etotal =93.359 grad(E)=0.747 E(BOND)=76.289 E(ANGL)=47.149 | | E(DIHE)=6.895 E(IMPR)=4.203 E(VDW )=39.254 E(ELEC)=51.415 | | E(HARM)=40.172 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=2.362 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6358.328 E(kin)=4165.108 temperature=291.533 | | Etotal =-10523.436 grad(E)=27.986 E(BOND)=1565.964 E(ANGL)=1146.643 | | E(DIHE)=666.936 E(IMPR)=101.900 E(VDW )=813.116 E(ELEC)=-15904.485 | | E(HARM)=1061.995 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=18.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=620.330 E(kin)=224.045 temperature=15.682 | | Etotal =473.231 grad(E)=1.335 E(BOND)=115.870 E(ANGL)=80.375 | | E(DIHE)=6.664 E(IMPR)=5.365 E(VDW )=57.695 E(ELEC)=114.768 | | E(HARM)=256.195 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=2.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6201.476 E(kin)=4344.136 temperature=304.064 | | Etotal =-10545.612 grad(E)=27.556 E(BOND)=1514.244 E(ANGL)=1150.518 | | E(DIHE)=672.306 E(IMPR)=112.145 E(VDW )=805.076 E(ELEC)=-15842.295 | | E(HARM)=1021.514 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=18.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6131.424 E(kin)=4311.634 temperature=301.789 | | Etotal =-10443.059 grad(E)=28.365 E(BOND)=1591.964 E(ANGL)=1173.864 | | E(DIHE)=673.737 E(IMPR)=105.207 E(VDW )=789.372 E(ELEC)=-15879.808 | | E(HARM)=1077.710 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=19.680 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.316 E(kin)=57.340 temperature=4.013 | | Etotal =68.999 grad(E)=0.567 E(BOND)=70.300 E(ANGL)=34.295 | | E(DIHE)=2.822 E(IMPR)=3.496 E(VDW )=18.857 E(ELEC)=56.403 | | E(HARM)=40.445 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=3.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6301.602 E(kin)=4201.739 temperature=294.097 | | Etotal =-10503.341 grad(E)=28.081 E(BOND)=1572.464 E(ANGL)=1153.448 | | E(DIHE)=668.637 E(IMPR)=102.727 E(VDW )=807.180 E(ELEC)=-15898.315 | | E(HARM)=1065.924 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=18.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=546.582 E(kin)=206.143 temperature=14.429 | | Etotal =412.749 grad(E)=1.201 E(BOND)=106.919 E(ANGL)=72.650 | | E(DIHE)=6.631 E(IMPR)=5.166 E(VDW )=51.876 E(ELEC)=103.867 | | E(HARM)=222.895 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16410 -0.41106 13.91398 velocity [A/ps] : 0.02981 0.04976 0.00224 ang. mom. [amu A/ps] : -69218.65268 17027.85693 -4708.71335 kin. ener. [Kcal/mol] : 0.96500 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: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1848 atoms have been selected out of 4793 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16410 -0.41106 13.91398 velocity [A/ps] : 0.03490 -0.00200 0.04477 ang. mom. [amu A/ps] :-200109.86016 21839.12763 166881.48103 kin. ener. [Kcal/mol] : 0.92412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16410 -0.41106 13.91398 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)=-5895.632 E(kin)=5671.494 temperature=396.971 | | Etotal =-11567.126 grad(E)=27.073 E(BOND)=1514.244 E(ANGL)=1150.518 | | E(DIHE)=672.306 E(IMPR)=112.145 E(VDW )=805.076 E(ELEC)=-15842.295 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=18.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3086.385 E(kin)=5618.104 temperature=393.234 | | Etotal =-8704.489 grad(E)=33.835 E(BOND)=2114.860 E(ANGL)=1572.229 | | E(DIHE)=682.970 E(IMPR)=110.568 E(VDW )=670.125 E(ELEC)=-15477.066 | | E(HARM)=1594.219 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=22.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4287.862 E(kin)=5256.119 temperature=367.898 | | Etotal =-9543.981 grad(E)=31.896 E(BOND)=1941.217 E(ANGL)=1419.063 | | E(DIHE)=672.209 E(IMPR)=113.540 E(VDW )=809.295 E(ELEC)=-15727.480 | | E(HARM)=1204.175 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=18.827 | | 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)=932.675 E(kin)=222.664 temperature=15.585 | | Etotal =826.928 grad(E)=1.673 E(BOND)=145.144 E(ANGL)=110.655 | | E(DIHE)=3.687 E(IMPR)=4.315 E(VDW )=97.726 E(ELEC)=187.420 | | E(HARM)=533.295 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3182.819 E(kin)=5668.774 temperature=396.781 | | Etotal =-8851.594 grad(E)=34.145 E(BOND)=2171.082 E(ANGL)=1595.555 | | E(DIHE)=679.631 E(IMPR)=122.376 E(VDW )=864.907 E(ELEC)=-15733.429 | | E(HARM)=1421.641 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=23.088 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3139.057 E(kin)=5732.295 temperature=401.227 | | Etotal =-8871.352 grad(E)=33.632 E(BOND)=2120.623 E(ANGL)=1538.832 | | E(DIHE)=680.673 E(IMPR)=114.397 E(VDW )=766.791 E(ELEC)=-15566.411 | | E(HARM)=1443.625 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=23.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.446 E(kin)=93.991 temperature=6.579 | | Etotal =100.502 grad(E)=0.791 E(BOND)=94.217 E(ANGL)=59.722 | | E(DIHE)=1.832 E(IMPR)=3.144 E(VDW )=47.857 E(ELEC)=79.898 | | E(HARM)=41.727 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3713.459 E(kin)=5494.207 temperature=384.562 | | Etotal =-9207.666 grad(E)=32.764 E(BOND)=2030.920 E(ANGL)=1478.947 | | E(DIHE)=676.441 E(IMPR)=113.968 E(VDW )=788.043 E(ELEC)=-15646.945 | | E(HARM)=1323.900 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=20.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=875.217 E(kin)=293.075 temperature=20.514 | | Etotal =678.279 grad(E)=1.571 E(BOND)=151.718 E(ANGL)=107.200 | | E(DIHE)=5.137 E(IMPR)=3.799 E(VDW )=79.824 E(ELEC)=165.048 | | E(HARM)=396.745 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=3.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3152.576 E(kin)=5705.554 temperature=399.355 | | Etotal =-8858.130 grad(E)=33.508 E(BOND)=2069.103 E(ANGL)=1523.978 | | E(DIHE)=689.469 E(IMPR)=109.715 E(VDW )=791.628 E(ELEC)=-15474.846 | | E(HARM)=1399.513 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=22.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3186.401 E(kin)=5710.085 temperature=399.672 | | Etotal =-8896.486 grad(E)=33.560 E(BOND)=2097.012 E(ANGL)=1533.709 | | E(DIHE)=681.234 E(IMPR)=119.573 E(VDW )=817.134 E(ELEC)=-15555.280 | | E(HARM)=1382.367 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=20.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.943 E(kin)=63.772 temperature=4.464 | | Etotal =66.329 grad(E)=0.561 E(BOND)=67.701 E(ANGL)=41.428 | | E(DIHE)=3.299 E(IMPR)=5.352 E(VDW )=47.290 E(ELEC)=81.761 | | E(HARM)=24.271 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3537.773 E(kin)=5566.166 temperature=389.599 | | Etotal =-9103.939 grad(E)=33.029 E(BOND)=2052.951 E(ANGL)=1497.201 | | E(DIHE)=678.039 E(IMPR)=115.837 E(VDW )=797.740 E(ELEC)=-15616.390 | | E(HARM)=1343.389 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=20.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=756.621 E(kin)=262.629 temperature=18.382 | | Etotal =574.189 grad(E)=1.375 E(BOND)=133.582 E(ANGL)=94.338 | | E(DIHE)=5.130 E(IMPR)=5.114 E(VDW )=71.982 E(ELEC)=149.185 | | E(HARM)=325.413 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=3.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3229.185 E(kin)=5802.932 temperature=406.171 | | Etotal =-9032.117 grad(E)=32.941 E(BOND)=2038.040 E(ANGL)=1451.719 | | E(DIHE)=669.112 E(IMPR)=114.594 E(VDW )=830.301 E(ELEC)=-15521.336 | | E(HARM)=1353.421 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=25.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3207.967 E(kin)=5729.403 temperature=401.025 | | Etotal =-8937.370 grad(E)=33.505 E(BOND)=2092.329 E(ANGL)=1516.537 | | E(DIHE)=677.908 E(IMPR)=108.760 E(VDW )=783.184 E(ELEC)=-15537.902 | | E(HARM)=1391.074 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=22.539 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.372 E(kin)=54.632 temperature=3.824 | | Etotal =60.101 grad(E)=0.378 E(BOND)=74.756 E(ANGL)=29.802 | | E(DIHE)=5.240 E(IMPR)=2.946 E(VDW )=29.506 E(ELEC)=48.736 | | E(HARM)=13.341 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3455.322 E(kin)=5606.975 temperature=392.455 | | Etotal =-9062.297 grad(E)=33.148 E(BOND)=2062.795 E(ANGL)=1502.035 | | E(DIHE)=678.006 E(IMPR)=114.068 E(VDW )=794.101 E(ELEC)=-15596.768 | | E(HARM)=1355.310 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=21.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=670.910 E(kin)=239.735 temperature=16.780 | | Etotal =503.364 grad(E)=1.223 E(BOND)=122.764 E(ANGL)=83.468 | | E(DIHE)=5.158 E(IMPR)=5.583 E(VDW )=64.370 E(ELEC)=135.797 | | E(HARM)=282.650 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16079 -0.41556 13.91296 velocity [A/ps] : 0.01106 -0.02430 -0.00708 ang. mom. [amu A/ps] : 46466.69235 -22728.20669 120612.59233 kin. ener. [Kcal/mol] : 0.21844 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: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1848 atoms have been selected out of 4793 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16079 -0.41556 13.91296 velocity [A/ps] : -0.03021 0.01665 -0.00389 ang. mom. [amu A/ps] : 22687.84747-188703.91529 374320.29816 kin. ener. [Kcal/mol] : 0.34508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16079 -0.41556 13.91296 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)=-3186.144 E(kin)=7199.394 temperature=503.915 | | Etotal =-10385.538 grad(E)=32.399 E(BOND)=2038.040 E(ANGL)=1451.719 | | E(DIHE)=669.112 E(IMPR)=114.594 E(VDW )=830.301 E(ELEC)=-15521.336 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=25.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=8.764 E(kin)=6953.652 temperature=486.715 | | Etotal =-6944.888 grad(E)=38.679 E(BOND)=2674.489 E(ANGL)=1950.042 | | E(DIHE)=669.913 E(IMPR)=131.773 E(VDW )=661.891 E(ELEC)=-15082.369 | | E(HARM)=2010.262 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=28.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1468.590 E(kin)=6615.677 temperature=463.059 | | Etotal =-8084.266 grad(E)=36.698 E(BOND)=2407.842 E(ANGL)=1794.587 | | E(DIHE)=669.017 E(IMPR)=121.518 E(VDW )=824.974 E(ELEC)=-15382.157 | | E(HARM)=1448.323 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=22.941 | | 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)=1067.896 E(kin)=221.765 temperature=15.522 | | Etotal =1001.730 grad(E)=1.656 E(BOND)=166.643 E(ANGL)=134.282 | | E(DIHE)=5.185 E(IMPR)=4.951 E(VDW )=91.057 E(ELEC)=178.197 | | E(HARM)=666.064 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-204.549 E(kin)=7057.388 temperature=493.976 | | Etotal =-7261.937 grad(E)=39.303 E(BOND)=2596.320 E(ANGL)=2050.362 | | E(DIHE)=665.792 E(IMPR)=124.608 E(VDW )=828.110 E(ELEC)=-15310.219 | | E(HARM)=1732.803 E(CDIH)=19.174 E(NCS )=0.000 E(NOE )=31.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-63.681 E(kin)=7184.425 temperature=502.868 | | Etotal =-7248.106 grad(E)=38.637 E(BOND)=2625.637 E(ANGL)=1953.055 | | E(DIHE)=666.830 E(IMPR)=132.608 E(VDW )=702.913 E(ELEC)=-15108.470 | | E(HARM)=1743.830 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=25.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.914 E(kin)=112.516 temperature=7.875 | | Etotal =156.293 grad(E)=0.868 E(BOND)=73.318 E(ANGL)=68.178 | | E(DIHE)=1.313 E(IMPR)=8.829 E(VDW )=56.600 E(ELEC)=82.228 | | E(HARM)=104.545 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=3.989 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-766.136 E(kin)=6900.051 temperature=482.963 | | Etotal =-7666.186 grad(E)=37.668 E(BOND)=2516.740 E(ANGL)=1873.821 | | E(DIHE)=667.924 E(IMPR)=127.063 E(VDW )=763.943 E(ELEC)=-15245.313 | | E(HARM)=1596.076 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=24.130 | | 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)=1034.097 E(kin)=334.348 temperature=23.402 | | Etotal =829.901 grad(E)=1.639 E(BOND)=168.616 E(ANGL)=132.733 | | E(DIHE)=3.937 E(IMPR)=9.054 E(VDW )=97.326 E(ELEC)=194.895 | | E(HARM)=499.115 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-243.177 E(kin)=7172.616 temperature=502.041 | | Etotal =-7415.792 grad(E)=38.335 E(BOND)=2570.394 E(ANGL)=1924.654 | | E(DIHE)=663.378 E(IMPR)=112.427 E(VDW )=759.096 E(ELEC)=-15113.164 | | E(HARM)=1634.155 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=26.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-208.936 E(kin)=7151.009 temperature=500.529 | | Etotal =-7359.945 grad(E)=38.327 E(BOND)=2593.930 E(ANGL)=1919.656 | | E(DIHE)=663.917 E(IMPR)=119.750 E(VDW )=822.443 E(ELEC)=-15209.483 | | E(HARM)=1691.205 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=28.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.669 E(kin)=82.501 temperature=5.775 | | Etotal =85.503 grad(E)=0.690 E(BOND)=58.400 E(ANGL)=70.232 | | E(DIHE)=3.444 E(IMPR)=4.707 E(VDW )=46.305 E(ELEC)=88.334 | | E(HARM)=31.158 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=2.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-580.402 E(kin)=6983.704 temperature=488.818 | | Etotal =-7564.106 grad(E)=37.887 E(BOND)=2542.470 E(ANGL)=1889.099 | | E(DIHE)=666.588 E(IMPR)=124.625 E(VDW )=783.443 E(ELEC)=-15233.370 | | E(HARM)=1627.786 E(CDIH)=9.725 E(NCS )=0.000 E(NOE )=25.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=884.331 E(kin)=301.314 temperature=21.090 | | Etotal =694.575 grad(E)=1.431 E(BOND)=146.339 E(ANGL)=117.713 | | E(DIHE)=4.225 E(IMPR)=8.598 E(VDW )=88.261 E(ELEC)=167.955 | | E(HARM)=410.380 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=4.395 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-374.571 E(kin)=7273.525 temperature=509.104 | | Etotal =-7648.096 grad(E)=37.147 E(BOND)=2478.142 E(ANGL)=1821.824 | | E(DIHE)=678.290 E(IMPR)=120.361 E(VDW )=780.683 E(ELEC)=-15194.226 | | E(HARM)=1623.205 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=27.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-335.465 E(kin)=7166.066 temperature=501.583 | | Etotal =-7501.531 grad(E)=38.193 E(BOND)=2557.980 E(ANGL)=1902.414 | | E(DIHE)=666.069 E(IMPR)=122.451 E(VDW )=766.957 E(ELEC)=-15178.391 | | E(HARM)=1625.647 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=24.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.351 E(kin)=71.735 temperature=5.021 | | Etotal =70.509 grad(E)=0.605 E(BOND)=62.026 E(ANGL)=61.681 | | E(DIHE)=5.862 E(IMPR)=5.697 E(VDW )=9.242 E(ELEC)=51.157 | | E(HARM)=18.727 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=4.110 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-519.168 E(kin)=7029.294 temperature=492.009 | | Etotal =-7548.462 grad(E)=37.964 E(BOND)=2546.347 E(ANGL)=1892.428 | | E(DIHE)=666.458 E(IMPR)=124.082 E(VDW )=779.322 E(ELEC)=-15219.625 | | E(HARM)=1627.251 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=773.321 E(kin)=274.981 temperature=19.247 | | Etotal =603.161 grad(E)=1.282 E(BOND)=130.646 E(ANGL)=106.662 | | E(DIHE)=4.694 E(IMPR)=8.027 E(VDW )=76.908 E(ELEC)=149.592 | | E(HARM)=355.524 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=4.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.03454 -0.03716 0.05838 ang. mom. [amu A/ps] : 16668.06817 -15894.98692-162984.02004 kin. ener. [Kcal/mol] : 1.71315 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: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4793 SELRPN: 0 atoms have been selected out of 4793 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.06858 0.00804 -0.02556 ang. mom. [amu A/ps] :-231449.13799-348976.65424-104296.04383 kin. ener. [Kcal/mol] : 1.55238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 12202 exclusions, 4145 interactions(1-4) and 8057 GB exclusions NBONDS: found 457405 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)=-768.728 E(kin)=7145.992 temperature=500.178 | | Etotal =-7914.720 grad(E)=36.694 E(BOND)=2478.142 E(ANGL)=1821.824 | | E(DIHE)=2034.871 E(IMPR)=120.361 E(VDW )=780.683 E(ELEC)=-15194.226 | | E(HARM)=0.000 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=27.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-726.291 E(kin)=7186.595 temperature=503.020 | | Etotal =-7912.886 grad(E)=36.110 E(BOND)=2327.973 E(ANGL)=2045.676 | | E(DIHE)=1748.483 E(IMPR)=149.674 E(VDW )=530.963 E(ELEC)=-14754.143 | | E(HARM)=0.000 E(CDIH)=11.865 E(NCS )=0.000 E(NOE )=26.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-711.807 E(kin)=7137.633 temperature=499.593 | | Etotal =-7849.440 grad(E)=36.479 E(BOND)=2405.122 E(ANGL)=1966.298 | | E(DIHE)=1855.027 E(IMPR)=133.708 E(VDW )=751.848 E(ELEC)=-15002.542 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=28.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.384 E(kin)=71.095 temperature=4.976 | | Etotal =84.280 grad(E)=0.359 E(BOND)=62.073 E(ANGL)=64.688 | | E(DIHE)=86.865 E(IMPR)=13.643 E(VDW )=98.939 E(ELEC)=133.368 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=9.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-842.182 E(kin)=7178.615 temperature=502.461 | | Etotal =-8020.797 grad(E)=36.349 E(BOND)=2282.090 E(ANGL)=2045.909 | | E(DIHE)=1630.453 E(IMPR)=174.502 E(VDW )=446.003 E(ELEC)=-14671.683 | | E(HARM)=0.000 E(CDIH)=18.727 E(NCS )=0.000 E(NOE )=53.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-792.993 E(kin)=7158.967 temperature=501.086 | | Etotal =-7951.960 grad(E)=36.315 E(BOND)=2364.821 E(ANGL)=2042.937 | | E(DIHE)=1680.486 E(IMPR)=152.485 E(VDW )=471.884 E(ELEC)=-14711.308 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=32.285 | | 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)=29.261 E(kin)=61.492 temperature=4.304 | | Etotal =63.239 grad(E)=0.359 E(BOND)=50.431 E(ANGL)=44.588 | | E(DIHE)=26.619 E(IMPR)=8.205 E(VDW )=21.068 E(ELEC)=31.439 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-752.400 E(kin)=7148.300 temperature=500.339 | | Etotal =-7900.700 grad(E)=36.397 E(BOND)=2384.972 E(ANGL)=2004.618 | | E(DIHE)=1767.757 E(IMPR)=143.096 E(VDW )=611.866 E(ELEC)=-14856.925 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=61.011 E(kin)=67.317 temperature=4.712 | | Etotal =90.437 grad(E)=0.368 E(BOND)=60.035 E(ANGL)=67.489 | | E(DIHE)=108.366 E(IMPR)=14.659 E(VDW )=157.199 E(ELEC)=174.906 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=7.596 | | 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 458824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1053.999 E(kin)=7361.573 temperature=515.267 | | Etotal =-8415.572 grad(E)=35.610 E(BOND)=2207.374 E(ANGL)=2060.321 | | E(DIHE)=1554.952 E(IMPR)=172.446 E(VDW )=534.782 E(ELEC)=-14998.301 | | E(HARM)=0.000 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=44.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-915.833 E(kin)=7174.609 temperature=502.181 | | Etotal =-8090.442 grad(E)=36.047 E(BOND)=2341.172 E(ANGL)=2068.481 | | E(DIHE)=1599.228 E(IMPR)=169.782 E(VDW )=521.544 E(ELEC)=-14844.409 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=40.905 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.194 E(kin)=63.572 temperature=4.450 | | Etotal =101.550 grad(E)=0.393 E(BOND)=52.042 E(ANGL)=40.080 | | E(DIHE)=26.404 E(IMPR)=8.884 E(VDW )=28.608 E(ELEC)=87.434 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=7.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-806.878 E(kin)=7157.070 temperature=500.953 | | Etotal =-7963.947 grad(E)=36.280 E(BOND)=2370.372 E(ANGL)=2025.906 | | E(DIHE)=1711.581 E(IMPR)=151.992 E(VDW )=581.759 E(ELEC)=-14852.753 | | E(HARM)=0.000 E(CDIH)=13.141 E(NCS )=0.000 E(NOE )=34.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.507 E(kin)=67.246 temperature=4.707 | | Etotal =129.963 grad(E)=0.411 E(BOND)=61.089 E(ANGL)=66.920 | | E(DIHE)=119.886 E(IMPR)=18.105 E(VDW )=136.235 E(ELEC)=151.584 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=8.966 | | 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 462522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1430.955 E(kin)=7144.605 temperature=500.081 | | Etotal =-8575.560 grad(E)=35.748 E(BOND)=2281.024 E(ANGL)=2020.391 | | E(DIHE)=1535.151 E(IMPR)=185.710 E(VDW )=741.900 E(ELEC)=-15411.568 | | E(HARM)=0.000 E(CDIH)=20.369 E(NCS )=0.000 E(NOE )=51.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1293.831 E(kin)=7185.245 temperature=502.925 | | Etotal =-8479.076 grad(E)=35.620 E(BOND)=2298.994 E(ANGL)=2086.915 | | E(DIHE)=1529.248 E(IMPR)=180.008 E(VDW )=642.959 E(ELEC)=-15272.407 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=39.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.288 E(kin)=49.378 temperature=3.456 | | Etotal =90.630 grad(E)=0.258 E(BOND)=49.688 E(ANGL)=43.613 | | E(DIHE)=13.006 E(IMPR)=5.930 E(VDW )=69.702 E(ELEC)=115.865 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=5.663 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-928.616 E(kin)=7164.114 temperature=501.446 | | Etotal =-8092.729 grad(E)=36.115 E(BOND)=2352.527 E(ANGL)=2041.158 | | E(DIHE)=1665.997 E(IMPR)=158.996 E(VDW )=597.059 E(ELEC)=-14957.667 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=35.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.877 E(kin)=64.420 temperature=4.509 | | Etotal =253.921 grad(E)=0.475 E(BOND)=66.117 E(ANGL)=67.321 | | E(DIHE)=130.596 E(IMPR)=20.046 E(VDW )=125.844 E(ELEC)=231.538 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=8.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1547.349 E(kin)=7167.123 temperature=501.657 | | Etotal =-8714.472 grad(E)=35.164 E(BOND)=2263.765 E(ANGL)=2083.356 | | E(DIHE)=1521.151 E(IMPR)=181.544 E(VDW )=686.972 E(ELEC)=-15506.713 | | E(HARM)=0.000 E(CDIH)=17.094 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1471.885 E(kin)=7156.992 temperature=500.948 | | Etotal =-8628.877 grad(E)=35.397 E(BOND)=2277.476 E(ANGL)=2077.532 | | E(DIHE)=1538.340 E(IMPR)=185.872 E(VDW )=704.305 E(ELEC)=-15472.042 | | E(HARM)=0.000 E(CDIH)=15.088 E(NCS )=0.000 E(NOE )=44.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.447 E(kin)=39.791 temperature=2.785 | | Etotal =58.506 grad(E)=0.254 E(BOND)=58.343 E(ANGL)=43.694 | | E(DIHE)=8.748 E(IMPR)=6.396 E(VDW )=40.141 E(ELEC)=34.086 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=11.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1037.270 E(kin)=7162.689 temperature=501.346 | | Etotal =-8199.959 grad(E)=35.972 E(BOND)=2337.517 E(ANGL)=2048.433 | | E(DIHE)=1640.466 E(IMPR)=164.371 E(VDW )=618.508 E(ELEC)=-15060.542 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=37.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=300.860 E(kin)=60.371 temperature=4.226 | | Etotal =313.461 grad(E)=0.525 E(BOND)=71.268 E(ANGL)=64.956 | | E(DIHE)=127.542 E(IMPR)=21.100 E(VDW )=121.787 E(ELEC)=292.325 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=9.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1654.075 E(kin)=7097.364 temperature=496.774 | | Etotal =-8751.439 grad(E)=34.652 E(BOND)=2205.822 E(ANGL)=2110.242 | | E(DIHE)=1542.444 E(IMPR)=187.748 E(VDW )=557.428 E(ELEC)=-15417.681 | | E(HARM)=0.000 E(CDIH)=18.138 E(NCS )=0.000 E(NOE )=44.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1579.976 E(kin)=7153.246 temperature=500.685 | | Etotal =-8733.222 grad(E)=35.283 E(BOND)=2257.157 E(ANGL)=2109.757 | | E(DIHE)=1528.140 E(IMPR)=181.677 E(VDW )=632.316 E(ELEC)=-15500.336 | | E(HARM)=0.000 E(CDIH)=16.688 E(NCS )=0.000 E(NOE )=41.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.502 E(kin)=53.171 temperature=3.722 | | Etotal =59.914 grad(E)=0.357 E(BOND)=43.334 E(ANGL)=40.763 | | E(DIHE)=7.851 E(IMPR)=5.478 E(VDW )=61.107 E(ELEC)=53.028 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=2.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1127.721 E(kin)=7161.115 temperature=501.236 | | Etotal =-8288.836 grad(E)=35.857 E(BOND)=2324.124 E(ANGL)=2058.653 | | E(DIHE)=1621.745 E(IMPR)=167.255 E(VDW )=620.809 E(ELEC)=-15133.841 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=37.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=341.295 E(kin)=59.337 temperature=4.153 | | Etotal =349.250 grad(E)=0.563 E(BOND)=73.773 E(ANGL)=65.691 | | E(DIHE)=123.768 E(IMPR)=20.435 E(VDW )=114.056 E(ELEC)=313.917 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=9.280 | | 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 479619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1647.080 E(kin)=7134.063 temperature=499.343 | | Etotal =-8781.143 grad(E)=35.489 E(BOND)=2214.659 E(ANGL)=2075.288 | | E(DIHE)=1562.562 E(IMPR)=183.543 E(VDW )=636.059 E(ELEC)=-15506.607 | | E(HARM)=0.000 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1623.791 E(kin)=7145.359 temperature=500.133 | | Etotal =-8769.150 grad(E)=35.324 E(BOND)=2260.233 E(ANGL)=2063.702 | | E(DIHE)=1558.604 E(IMPR)=183.480 E(VDW )=605.286 E(ELEC)=-15504.788 | | E(HARM)=0.000 E(CDIH)=17.371 E(NCS )=0.000 E(NOE )=46.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.093 E(kin)=50.324 temperature=3.522 | | Etotal =58.072 grad(E)=0.335 E(BOND)=51.154 E(ANGL)=37.256 | | E(DIHE)=7.997 E(IMPR)=5.648 E(VDW )=26.041 E(ELEC)=54.901 | | E(HARM)=0.000 E(CDIH)=4.788 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 350 steps ----------------------------- | E(kin)+E(total)=-1198.588 E(kin)=7158.865 temperature=501.079 | | Etotal =-8357.452 grad(E)=35.781 E(BOND)=2314.997 E(ANGL)=2059.375 | | E(DIHE)=1612.725 E(IMPR)=169.573 E(VDW )=618.592 E(ELEC)=-15186.833 | | E(HARM)=0.000 E(CDIH)=14.939 E(NCS )=0.000 E(NOE )=39.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=360.725 E(kin)=58.396 temperature=4.087 | | Etotal =365.077 grad(E)=0.568 E(BOND)=74.422 E(ANGL)=62.452 | | E(DIHE)=116.736 E(IMPR)=19.868 E(VDW )=106.192 E(ELEC)=318.976 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=9.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1725.099 E(kin)=7132.481 temperature=499.232 | | Etotal =-8857.580 grad(E)=35.274 E(BOND)=2246.487 E(ANGL)=2109.272 | | E(DIHE)=1570.404 E(IMPR)=177.072 E(VDW )=616.889 E(ELEC)=-15632.087 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=39.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.526 E(kin)=7153.275 temperature=500.687 | | Etotal =-8824.801 grad(E)=35.184 E(BOND)=2249.256 E(ANGL)=2081.539 | | E(DIHE)=1562.460 E(IMPR)=181.205 E(VDW )=660.469 E(ELEC)=-15611.382 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=37.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.042 E(kin)=49.332 temperature=3.453 | | Etotal =64.059 grad(E)=0.325 E(BOND)=49.682 E(ANGL)=23.558 | | E(DIHE)=13.234 E(IMPR)=8.624 E(VDW )=24.607 E(ELEC)=40.565 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1257.705 E(kin)=7158.166 temperature=501.030 | | Etotal =-8415.871 grad(E)=35.706 E(BOND)=2306.779 E(ANGL)=2062.145 | | E(DIHE)=1606.442 E(IMPR)=171.027 E(VDW )=623.826 E(ELEC)=-15239.902 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=39.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=372.198 E(kin)=57.371 temperature=4.016 | | Etotal =375.531 grad(E)=0.578 E(BOND)=75.017 E(ANGL)=59.463 | | E(DIHE)=110.554 E(IMPR)=19.222 E(VDW )=100.671 E(ELEC)=330.072 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1818.985 E(kin)=7127.376 temperature=498.875 | | Etotal =-8946.361 grad(E)=35.130 E(BOND)=2217.703 E(ANGL)=2036.209 | | E(DIHE)=1551.051 E(IMPR)=159.595 E(VDW )=636.556 E(ELEC)=-15608.786 | | E(HARM)=0.000 E(CDIH)=21.535 E(NCS )=0.000 E(NOE )=39.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1787.374 E(kin)=7155.392 temperature=500.836 | | Etotal =-8942.765 grad(E)=35.016 E(BOND)=2220.630 E(ANGL)=2057.882 | | E(DIHE)=1559.261 E(IMPR)=174.032 E(VDW )=617.064 E(ELEC)=-15626.522 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=38.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.770 E(kin)=38.305 temperature=2.681 | | Etotal =47.266 grad(E)=0.294 E(BOND)=36.572 E(ANGL)=37.978 | | E(DIHE)=7.271 E(IMPR)=7.803 E(VDW )=22.517 E(ELEC)=30.142 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1316.557 E(kin)=7157.858 temperature=501.008 | | Etotal =-8474.415 grad(E)=35.629 E(BOND)=2297.207 E(ANGL)=2061.671 | | E(DIHE)=1601.199 E(IMPR)=171.361 E(VDW )=623.075 E(ELEC)=-15282.860 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=38.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=388.564 E(kin)=55.583 temperature=3.890 | | Etotal =391.179 grad(E)=0.595 E(BOND)=76.706 E(ANGL)=57.489 | | E(DIHE)=105.309 E(IMPR)=18.333 E(VDW )=95.234 E(ELEC)=334.224 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1952.725 E(kin)=7165.691 temperature=501.556 | | Etotal =-9118.416 grad(E)=34.925 E(BOND)=2248.406 E(ANGL)=2041.963 | | E(DIHE)=1530.814 E(IMPR)=175.342 E(VDW )=665.124 E(ELEC)=-15832.778 | | E(HARM)=0.000 E(CDIH)=23.893 E(NCS )=0.000 E(NOE )=28.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1859.476 E(kin)=7161.058 temperature=501.232 | | Etotal =-9020.534 grad(E)=34.942 E(BOND)=2214.545 E(ANGL)=2060.391 | | E(DIHE)=1554.063 E(IMPR)=171.143 E(VDW )=622.750 E(ELEC)=-15697.954 | | E(HARM)=0.000 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=38.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.417 E(kin)=49.192 temperature=3.443 | | Etotal =75.152 grad(E)=0.257 E(BOND)=36.977 E(ANGL)=24.088 | | E(DIHE)=16.101 E(IMPR)=7.795 E(VDW )=30.937 E(ELEC)=77.758 | | E(HARM)=0.000 E(CDIH)=3.796 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 500 steps ----------------------------- | E(kin)+E(total)=-1370.849 E(kin)=7158.178 temperature=501.031 | | Etotal =-8529.027 grad(E)=35.561 E(BOND)=2288.941 E(ANGL)=2061.543 | | E(DIHE)=1596.486 E(IMPR)=171.339 E(VDW )=623.042 E(ELEC)=-15324.369 | | E(HARM)=0.000 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=38.933 | | 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 500 steps ----------------------- | E(kin)+E(total)=403.332 E(kin)=54.986 temperature=3.849 | | Etotal =406.357 grad(E)=0.606 E(BOND)=77.764 E(ANGL)=55.070 | | E(DIHE)=101.029 E(IMPR)=17.566 E(VDW )=90.875 E(ELEC)=341.537 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=8.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1995.387 E(kin)=7114.754 temperature=497.991 | | Etotal =-9110.141 grad(E)=35.022 E(BOND)=2258.960 E(ANGL)=2054.174 | | E(DIHE)=1510.792 E(IMPR)=175.105 E(VDW )=654.486 E(ELEC)=-15818.567 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=39.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1984.629 E(kin)=7147.235 temperature=500.265 | | Etotal =-9131.864 grad(E)=34.826 E(BOND)=2209.572 E(ANGL)=2037.489 | | E(DIHE)=1525.840 E(IMPR)=164.601 E(VDW )=649.461 E(ELEC)=-15766.826 | | E(HARM)=0.000 E(CDIH)=13.070 E(NCS )=0.000 E(NOE )=34.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.425 E(kin)=25.728 temperature=1.801 | | Etotal =29.675 grad(E)=0.193 E(BOND)=35.110 E(ANGL)=33.416 | | E(DIHE)=9.306 E(IMPR)=5.801 E(VDW )=11.756 E(ELEC)=29.855 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1426.647 E(kin)=7157.183 temperature=500.961 | | Etotal =-8583.830 grad(E)=35.494 E(BOND)=2281.725 E(ANGL)=2059.357 | | E(DIHE)=1590.063 E(IMPR)=170.727 E(VDW )=625.444 E(ELEC)=-15364.592 | | E(HARM)=0.000 E(CDIH)=14.878 E(NCS )=0.000 E(NOE )=38.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=423.143 E(kin)=53.091 temperature=3.716 | | Etotal =424.534 grad(E)=0.618 E(BOND)=78.295 E(ANGL)=53.910 | | E(DIHE)=98.485 E(IMPR)=16.951 E(VDW )=87.050 E(ELEC)=349.719 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2050.731 E(kin)=7062.822 temperature=494.356 | | Etotal =-9113.553 grad(E)=35.006 E(BOND)=2291.703 E(ANGL)=2062.693 | | E(DIHE)=1512.841 E(IMPR)=177.605 E(VDW )=578.465 E(ELEC)=-15790.929 | | E(HARM)=0.000 E(CDIH)=16.794 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2043.974 E(kin)=7149.199 temperature=500.402 | | Etotal =-9193.173 grad(E)=34.726 E(BOND)=2206.123 E(ANGL)=2037.049 | | E(DIHE)=1518.822 E(IMPR)=175.141 E(VDW )=617.071 E(ELEC)=-15796.972 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=36.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.138 E(kin)=35.406 temperature=2.478 | | Etotal =36.971 grad(E)=0.223 E(BOND)=40.634 E(ANGL)=22.756 | | E(DIHE)=8.110 E(IMPR)=7.255 E(VDW )=16.946 E(ELEC)=26.435 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1478.091 E(kin)=7156.518 temperature=500.914 | | Etotal =-8634.609 grad(E)=35.430 E(BOND)=2275.425 E(ANGL)=2057.498 | | E(DIHE)=1584.127 E(IMPR)=171.094 E(VDW )=624.746 E(ELEC)=-15400.624 | | E(HARM)=0.000 E(CDIH)=14.761 E(NCS )=0.000 E(NOE )=38.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=439.646 E(kin)=51.895 temperature=3.632 | | Etotal =440.099 grad(E)=0.632 E(BOND)=78.699 E(ANGL)=52.395 | | E(DIHE)=96.354 E(IMPR)=16.409 E(VDW )=83.520 E(ELEC)=355.599 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=8.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2036.659 E(kin)=7123.275 temperature=498.588 | | Etotal =-9159.933 grad(E)=35.003 E(BOND)=2230.471 E(ANGL)=2066.878 | | E(DIHE)=1518.567 E(IMPR)=188.506 E(VDW )=607.842 E(ELEC)=-15826.904 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=39.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2039.099 E(kin)=7143.561 temperature=500.007 | | Etotal =-9182.660 grad(E)=34.812 E(BOND)=2205.149 E(ANGL)=2072.481 | | E(DIHE)=1523.964 E(IMPR)=178.280 E(VDW )=547.165 E(ELEC)=-15761.998 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=38.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.789 E(kin)=50.247 temperature=3.517 | | Etotal =55.757 grad(E)=0.366 E(BOND)=38.443 E(ANGL)=34.870 | | E(DIHE)=7.328 E(IMPR)=4.328 E(VDW )=38.230 E(ELEC)=48.761 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=4.719 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1521.246 E(kin)=7155.521 temperature=500.845 | | Etotal =-8676.767 grad(E)=35.382 E(BOND)=2270.019 E(ANGL)=2058.650 | | E(DIHE)=1579.499 E(IMPR)=171.647 E(VDW )=618.779 E(ELEC)=-15428.422 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=448.143 E(kin)=51.885 temperature=3.632 | | Etotal =447.610 grad(E)=0.637 E(BOND)=78.622 E(ANGL)=51.416 | | E(DIHE)=93.974 E(IMPR)=15.926 E(VDW )=83.539 E(ELEC)=355.217 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=7.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2119.508 E(kin)=7151.094 temperature=500.535 | | Etotal =-9270.602 grad(E)=34.575 E(BOND)=2255.347 E(ANGL)=1928.212 | | E(DIHE)=1564.399 E(IMPR)=194.137 E(VDW )=584.332 E(ELEC)=-15841.959 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=31.451 | | 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)=-2124.903 E(kin)=7153.454 temperature=500.700 | | Etotal =-9278.357 grad(E)=34.756 E(BOND)=2199.642 E(ANGL)=2014.180 | | E(DIHE)=1539.222 E(IMPR)=189.731 E(VDW )=572.075 E(ELEC)=-15844.384 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=36.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.053 E(kin)=43.026 temperature=3.012 | | Etotal =53.953 grad(E)=0.348 E(BOND)=41.584 E(ANGL)=37.034 | | E(DIHE)=16.996 E(IMPR)=5.869 E(VDW )=16.563 E(ELEC)=29.666 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=7.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1564.364 E(kin)=7155.373 temperature=500.834 | | Etotal =-8719.737 grad(E)=35.338 E(BOND)=2264.992 E(ANGL)=2055.474 | | E(DIHE)=1576.622 E(IMPR)=172.939 E(VDW )=615.443 E(ELEC)=-15458.134 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=38.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=459.138 E(kin)=51.306 temperature=3.591 | | Etotal =458.536 grad(E)=0.642 E(BOND)=78.689 E(ANGL)=51.806 | | E(DIHE)=91.261 E(IMPR)=16.115 E(VDW )=81.514 E(ELEC)=358.755 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=7.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2243.691 E(kin)=7159.477 temperature=501.121 | | Etotal =-9403.168 grad(E)=34.468 E(BOND)=2185.638 E(ANGL)=1969.979 | | E(DIHE)=1524.372 E(IMPR)=170.398 E(VDW )=512.866 E(ELEC)=-15830.797 | | E(HARM)=0.000 E(CDIH)=16.714 E(NCS )=0.000 E(NOE )=47.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.574 E(kin)=7159.170 temperature=501.100 | | Etotal =-9305.744 grad(E)=34.757 E(BOND)=2194.056 E(ANGL)=2005.051 | | E(DIHE)=1537.572 E(IMPR)=182.587 E(VDW )=558.178 E(ELEC)=-15834.094 | | E(HARM)=0.000 E(CDIH)=14.639 E(NCS )=0.000 E(NOE )=36.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.100 E(kin)=39.880 temperature=2.791 | | Etotal =58.993 grad(E)=0.221 E(BOND)=39.425 E(ANGL)=32.740 | | E(DIHE)=11.728 E(IMPR)=10.404 E(VDW )=43.385 E(ELEC)=50.650 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1603.178 E(kin)=7155.626 temperature=500.852 | | Etotal =-8758.804 grad(E)=35.299 E(BOND)=2260.263 E(ANGL)=2052.112 | | E(DIHE)=1574.018 E(IMPR)=173.582 E(VDW )=611.625 E(ELEC)=-15483.198 | | E(HARM)=0.000 E(CDIH)=14.716 E(NCS )=0.000 E(NOE )=38.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=466.817 E(kin)=50.633 temperature=3.544 | | Etotal =466.731 grad(E)=0.639 E(BOND)=78.714 E(ANGL)=52.293 | | E(DIHE)=88.755 E(IMPR)=15.981 E(VDW )=80.815 E(ELEC)=359.292 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=7.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2221.928 E(kin)=7073.845 temperature=495.128 | | Etotal =-9295.773 grad(E)=34.686 E(BOND)=2195.718 E(ANGL)=2081.964 | | E(DIHE)=1527.726 E(IMPR)=174.664 E(VDW )=515.827 E(ELEC)=-15850.305 | | E(HARM)=0.000 E(CDIH)=20.116 E(NCS )=0.000 E(NOE )=38.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.969 E(kin)=7138.381 temperature=499.645 | | Etotal =-9367.350 grad(E)=34.660 E(BOND)=2186.194 E(ANGL)=2043.442 | | E(DIHE)=1514.542 E(IMPR)=177.676 E(VDW )=516.503 E(ELEC)=-15856.519 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=36.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.575 E(kin)=38.581 temperature=2.700 | | Etotal =42.621 grad(E)=0.256 E(BOND)=34.684 E(ANGL)=31.870 | | E(DIHE)=10.888 E(IMPR)=3.583 E(VDW )=25.811 E(ELEC)=33.332 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1642.290 E(kin)=7154.549 temperature=500.776 | | Etotal =-8796.838 grad(E)=35.259 E(BOND)=2255.634 E(ANGL)=2051.570 | | E(DIHE)=1570.301 E(IMPR)=173.838 E(VDW )=605.680 E(ELEC)=-15506.530 | | E(HARM)=0.000 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=37.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=476.732 E(kin)=50.139 temperature=3.509 | | Etotal =475.432 grad(E)=0.641 E(BOND)=78.774 E(ANGL)=51.299 | | E(DIHE)=87.176 E(IMPR)=15.531 E(VDW )=81.821 E(ELEC)=359.525 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2203.069 E(kin)=7083.259 temperature=495.787 | | Etotal =-9286.328 grad(E)=35.086 E(BOND)=2191.266 E(ANGL)=2091.534 | | E(DIHE)=1510.091 E(IMPR)=180.414 E(VDW )=615.528 E(ELEC)=-15918.939 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=29.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.584 E(kin)=7142.930 temperature=499.963 | | Etotal =-9353.514 grad(E)=34.628 E(BOND)=2187.229 E(ANGL)=2041.953 | | E(DIHE)=1515.176 E(IMPR)=175.433 E(VDW )=546.582 E(ELEC)=-15871.598 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=37.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.947 E(kin)=44.439 temperature=3.110 | | Etotal =49.151 grad(E)=0.192 E(BOND)=41.870 E(ANGL)=31.535 | | E(DIHE)=12.628 E(IMPR)=4.935 E(VDW )=20.637 E(ELEC)=49.173 | | E(HARM)=0.000 E(CDIH)=4.031 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1675.719 E(kin)=7153.865 temperature=500.729 | | Etotal =-8829.584 grad(E)=35.222 E(BOND)=2251.610 E(ANGL)=2051.005 | | E(DIHE)=1567.059 E(IMPR)=173.932 E(VDW )=602.203 E(ELEC)=-15528.005 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=37.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=481.495 E(kin)=49.897 temperature=3.493 | | Etotal =479.622 grad(E)=0.641 E(BOND)=78.756 E(ANGL)=50.402 | | E(DIHE)=85.617 E(IMPR)=15.119 E(VDW )=80.742 E(ELEC)=359.410 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2368.532 E(kin)=7107.378 temperature=497.475 | | Etotal =-9475.910 grad(E)=34.672 E(BOND)=2209.603 E(ANGL)=2033.626 | | E(DIHE)=1511.391 E(IMPR)=166.105 E(VDW )=584.408 E(ELEC)=-16027.468 | | E(HARM)=0.000 E(CDIH)=14.870 E(NCS )=0.000 E(NOE )=31.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2284.472 E(kin)=7163.823 temperature=501.426 | | Etotal =-9448.295 grad(E)=34.577 E(BOND)=2186.491 E(ANGL)=2011.499 | | E(DIHE)=1519.845 E(IMPR)=176.894 E(VDW )=598.160 E(ELEC)=-15993.522 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=37.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.804 E(kin)=37.393 temperature=2.617 | | Etotal =69.181 grad(E)=0.324 E(BOND)=33.959 E(ANGL)=40.050 | | E(DIHE)=6.468 E(IMPR)=5.040 E(VDW )=24.631 E(ELEC)=32.069 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=5.856 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1709.539 E(kin)=7154.418 temperature=500.767 | | Etotal =-8863.957 grad(E)=35.186 E(BOND)=2247.992 E(ANGL)=2048.810 | | E(DIHE)=1564.436 E(IMPR)=174.096 E(VDW )=601.979 E(ELEC)=-15553.867 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=37.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=488.467 E(kin)=49.338 temperature=3.453 | | Etotal =487.452 grad(E)=0.645 E(BOND)=78.386 E(ANGL)=50.698 | | E(DIHE)=83.919 E(IMPR)=14.757 E(VDW )=78.687 E(ELEC)=365.276 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=7.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2438.950 E(kin)=7166.695 temperature=501.627 | | Etotal =-9605.645 grad(E)=33.832 E(BOND)=2109.214 E(ANGL)=2007.059 | | E(DIHE)=1507.454 E(IMPR)=188.284 E(VDW )=513.819 E(ELEC)=-15983.105 | | E(HARM)=0.000 E(CDIH)=20.586 E(NCS )=0.000 E(NOE )=31.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.998 E(kin)=7152.455 temperature=500.630 | | Etotal =-9520.454 grad(E)=34.377 E(BOND)=2165.608 E(ANGL)=2046.320 | | E(DIHE)=1515.633 E(IMPR)=166.428 E(VDW )=513.477 E(ELEC)=-15979.826 | | E(HARM)=0.000 E(CDIH)=18.071 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.139 E(kin)=31.888 temperature=2.232 | | Etotal =45.498 grad(E)=0.193 E(BOND)=33.179 E(ANGL)=34.788 | | E(DIHE)=11.045 E(IMPR)=10.032 E(VDW )=26.474 E(ELEC)=32.248 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=3.856 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1744.194 E(kin)=7154.315 temperature=500.760 | | Etotal =-8898.509 grad(E)=35.143 E(BOND)=2243.656 E(ANGL)=2048.679 | | E(DIHE)=1561.867 E(IMPR)=173.693 E(VDW )=597.321 E(ELEC)=-15576.286 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=37.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=497.691 E(kin)=48.579 temperature=3.400 | | Etotal =496.691 grad(E)=0.655 E(BOND)=78.850 E(ANGL)=49.990 | | E(DIHE)=82.443 E(IMPR)=14.647 E(VDW )=79.330 E(ELEC)=368.111 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2376.297 E(kin)=7183.700 temperature=502.817 | | Etotal =-9559.997 grad(E)=33.960 E(BOND)=2110.127 E(ANGL)=2017.189 | | E(DIHE)=1515.976 E(IMPR)=171.497 E(VDW )=514.190 E(ELEC)=-15958.899 | | E(HARM)=0.000 E(CDIH)=18.103 E(NCS )=0.000 E(NOE )=51.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2337.682 E(kin)=7136.272 temperature=499.497 | | Etotal =-9473.954 grad(E)=34.376 E(BOND)=2160.349 E(ANGL)=2047.832 | | E(DIHE)=1506.367 E(IMPR)=170.455 E(VDW )=531.217 E(ELEC)=-15949.033 | | E(HARM)=0.000 E(CDIH)=17.073 E(NCS )=0.000 E(NOE )=41.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.379 E(kin)=47.061 temperature=3.294 | | Etotal =52.677 grad(E)=0.352 E(BOND)=34.509 E(ANGL)=34.287 | | E(DIHE)=10.076 E(IMPR)=7.162 E(VDW )=19.090 E(ELEC)=40.597 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1773.869 E(kin)=7153.413 temperature=500.697 | | Etotal =-8927.282 grad(E)=35.105 E(BOND)=2239.491 E(ANGL)=2048.636 | | E(DIHE)=1559.092 E(IMPR)=173.531 E(VDW )=594.016 E(ELEC)=-15594.923 | | E(HARM)=0.000 E(CDIH)=14.923 E(NCS )=0.000 E(NOE )=37.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=502.128 E(kin)=48.663 temperature=3.406 | | Etotal =500.235 grad(E)=0.664 E(BOND)=79.346 E(ANGL)=49.324 | | E(DIHE)=81.292 E(IMPR)=14.383 E(VDW )=78.768 E(ELEC)=367.985 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2369.555 E(kin)=7050.183 temperature=493.471 | | Etotal =-9419.737 grad(E)=34.606 E(BOND)=2155.192 E(ANGL)=2008.096 | | E(DIHE)=1504.385 E(IMPR)=174.618 E(VDW )=426.726 E(ELEC)=-15745.973 | | E(HARM)=0.000 E(CDIH)=22.691 E(NCS )=0.000 E(NOE )=34.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.727 E(kin)=7140.507 temperature=499.794 | | Etotal =-9555.233 grad(E)=34.189 E(BOND)=2151.957 E(ANGL)=2016.201 | | E(DIHE)=1503.807 E(IMPR)=174.218 E(VDW )=497.890 E(ELEC)=-15959.964 | | E(HARM)=0.000 E(CDIH)=15.493 E(NCS )=0.000 E(NOE )=45.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.842 E(kin)=47.752 temperature=3.342 | | Etotal =54.010 grad(E)=0.344 E(BOND)=32.418 E(ANGL)=42.113 | | E(DIHE)=11.703 E(IMPR)=4.228 E(VDW )=31.662 E(ELEC)=75.057 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=7.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1804.386 E(kin)=7152.798 temperature=500.654 | | Etotal =-8957.184 grad(E)=35.061 E(BOND)=2235.323 E(ANGL)=2047.092 | | E(DIHE)=1556.459 E(IMPR)=173.564 E(VDW )=589.438 E(ELEC)=-15612.306 | | E(HARM)=0.000 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=508.703 E(kin)=48.698 temperature=3.409 | | Etotal =506.301 grad(E)=0.681 E(BOND)=79.959 E(ANGL)=49.489 | | E(DIHE)=80.243 E(IMPR)=14.067 E(VDW )=79.848 E(ELEC)=367.799 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=7.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2305.173 E(kin)=7201.358 temperature=504.053 | | Etotal =-9506.532 grad(E)=34.801 E(BOND)=2130.371 E(ANGL)=2076.972 | | E(DIHE)=1503.274 E(IMPR)=173.823 E(VDW )=511.549 E(ELEC)=-15946.351 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=32.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.697 E(kin)=7141.419 temperature=499.858 | | Etotal =-9425.116 grad(E)=34.363 E(BOND)=2159.633 E(ANGL)=2040.052 | | E(DIHE)=1495.062 E(IMPR)=174.153 E(VDW )=492.760 E(ELEC)=-15842.031 | | E(HARM)=0.000 E(CDIH)=19.455 E(NCS )=0.000 E(NOE )=35.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.324 E(kin)=56.766 temperature=3.973 | | Etotal =66.444 grad(E)=0.475 E(BOND)=44.973 E(ANGL)=39.804 | | E(DIHE)=7.852 E(IMPR)=3.461 E(VDW )=61.244 E(ELEC)=76.922 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1826.173 E(kin)=7152.281 temperature=500.618 | | Etotal =-8978.454 grad(E)=35.030 E(BOND)=2231.882 E(ANGL)=2046.772 | | E(DIHE)=1553.669 E(IMPR)=173.590 E(VDW )=585.044 E(ELEC)=-15622.748 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=38.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=507.006 E(kin)=49.150 temperature=3.440 | | Etotal =504.371 grad(E)=0.689 E(BOND)=80.271 E(ANGL)=49.112 | | E(DIHE)=79.452 E(IMPR)=13.764 E(VDW )=81.621 E(ELEC)=362.885 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=7.657 | | 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 575845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2332.048 E(kin)=7116.207 temperature=498.093 | | Etotal =-9448.256 grad(E)=34.470 E(BOND)=2113.528 E(ANGL)=2064.852 | | E(DIHE)=1496.899 E(IMPR)=169.930 E(VDW )=496.452 E(ELEC)=-15845.625 | | E(HARM)=0.000 E(CDIH)=19.330 E(NCS )=0.000 E(NOE )=36.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.181 E(kin)=7143.218 temperature=499.983 | | Etotal =-9492.399 grad(E)=34.346 E(BOND)=2156.414 E(ANGL)=2024.523 | | E(DIHE)=1503.123 E(IMPR)=172.594 E(VDW )=513.786 E(ELEC)=-15914.900 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=35.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.895 E(kin)=42.403 temperature=2.968 | | Etotal =43.678 grad(E)=0.325 E(BOND)=47.331 E(ANGL)=29.592 | | E(DIHE)=4.632 E(IMPR)=3.976 E(VDW )=17.108 E(ELEC)=35.720 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=5.574 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1848.912 E(kin)=7151.887 temperature=500.590 | | Etotal =-9000.799 grad(E)=35.000 E(BOND)=2228.601 E(ANGL)=2045.805 | | E(DIHE)=1551.471 E(IMPR)=173.547 E(VDW )=581.946 E(ELEC)=-15635.450 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=38.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=507.208 E(kin)=48.911 temperature=3.424 | | Etotal =504.378 grad(E)=0.691 E(BOND)=80.607 E(ANGL)=48.639 | | E(DIHE)=78.392 E(IMPR)=13.489 E(VDW )=81.217 E(ELEC)=359.952 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=7.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2370.512 E(kin)=7156.274 temperature=500.897 | | Etotal =-9526.786 grad(E)=34.285 E(BOND)=2126.849 E(ANGL)=2009.316 | | E(DIHE)=1497.040 E(IMPR)=175.751 E(VDW )=403.081 E(ELEC)=-15805.829 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=45.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2317.922 E(kin)=7149.508 temperature=500.424 | | Etotal =-9467.430 grad(E)=34.344 E(BOND)=2155.686 E(ANGL)=2045.884 | | E(DIHE)=1483.670 E(IMPR)=166.522 E(VDW )=458.866 E(ELEC)=-15831.291 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=37.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.043 E(kin)=36.785 temperature=2.575 | | Etotal =46.058 grad(E)=0.272 E(BOND)=39.503 E(ANGL)=33.132 | | E(DIHE)=8.444 E(IMPR)=5.167 E(VDW )=41.870 E(ELEC)=36.428 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=4.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1868.454 E(kin)=7151.788 temperature=500.583 | | Etotal =-9020.242 grad(E)=34.973 E(BOND)=2225.563 E(ANGL)=2045.808 | | E(DIHE)=1548.646 E(IMPR)=173.254 E(VDW )=576.817 E(ELEC)=-15643.610 | | E(HARM)=0.000 E(CDIH)=15.224 E(NCS )=0.000 E(NOE )=38.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=505.315 E(kin)=48.469 temperature=3.393 | | Etotal =502.574 grad(E)=0.691 E(BOND)=80.648 E(ANGL)=48.093 | | E(DIHE)=77.947 E(IMPR)=13.321 E(VDW )=83.662 E(ELEC)=354.618 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2381.037 E(kin)=7161.601 temperature=501.270 | | Etotal =-9542.638 grad(E)=33.905 E(BOND)=2149.855 E(ANGL)=2051.638 | | E(DIHE)=1502.447 E(IMPR)=163.583 E(VDW )=324.474 E(ELEC)=-15783.600 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=35.797 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.766 E(kin)=7143.573 temperature=500.008 | | Etotal =-9534.339 grad(E)=34.272 E(BOND)=2149.736 E(ANGL)=2038.464 | | E(DIHE)=1495.767 E(IMPR)=171.844 E(VDW )=409.518 E(ELEC)=-15855.299 | | E(HARM)=0.000 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=39.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.762 E(kin)=46.380 temperature=3.246 | | Etotal =55.548 grad(E)=0.241 E(BOND)=40.858 E(ANGL)=35.214 | | E(DIHE)=7.055 E(IMPR)=7.999 E(VDW )=51.401 E(ELEC)=56.229 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1889.347 E(kin)=7151.459 temperature=500.560 | | Etotal =-9040.806 grad(E)=34.945 E(BOND)=2222.530 E(ANGL)=2045.514 | | E(DIHE)=1546.531 E(IMPR)=173.198 E(VDW )=570.125 E(ELEC)=-15652.078 | | E(HARM)=0.000 E(CDIH)=15.244 E(NCS )=0.000 E(NOE )=38.130 | | 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 1250 steps ----------------------- | E(kin)+E(total)=505.628 E(kin)=48.414 temperature=3.389 | | Etotal =502.742 grad(E)=0.693 E(BOND)=80.817 E(ANGL)=47.667 | | E(DIHE)=77.085 E(IMPR)=13.152 E(VDW )=88.881 E(ELEC)=350.101 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=7.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2456.464 E(kin)=7141.279 temperature=499.848 | | Etotal =-9597.743 grad(E)=34.093 E(BOND)=2188.296 E(ANGL)=2001.901 | | E(DIHE)=1480.717 E(IMPR)=161.032 E(VDW )=414.856 E(ELEC)=-15893.945 | | E(HARM)=0.000 E(CDIH)=15.127 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2452.818 E(kin)=7152.944 temperature=500.664 | | Etotal =-9605.761 grad(E)=34.181 E(BOND)=2134.107 E(ANGL)=2022.650 | | E(DIHE)=1483.451 E(IMPR)=163.394 E(VDW )=348.341 E(ELEC)=-15813.646 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=40.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.598 E(kin)=41.458 temperature=2.902 | | Etotal =51.731 grad(E)=0.256 E(BOND)=37.407 E(ANGL)=37.254 | | E(DIHE)=7.509 E(IMPR)=2.943 E(VDW )=50.339 E(ELEC)=55.251 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1911.019 E(kin)=7151.516 temperature=500.564 | | Etotal =-9062.535 grad(E)=34.915 E(BOND)=2219.129 E(ANGL)=2044.635 | | E(DIHE)=1544.105 E(IMPR)=172.821 E(VDW )=561.595 E(ELEC)=-15658.292 | | E(HARM)=0.000 E(CDIH)=15.271 E(NCS )=0.000 E(NOE )=38.202 | | 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 1300 steps ----------------------- | E(kin)+E(total)=507.587 E(kin)=48.166 temperature=3.371 | | Etotal =504.911 grad(E)=0.697 E(BOND)=81.383 E(ANGL)=47.512 | | E(DIHE)=76.569 E(IMPR)=13.047 E(VDW )=97.532 E(ELEC)=344.876 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=7.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2414.968 E(kin)=7173.209 temperature=502.083 | | Etotal =-9588.177 grad(E)=34.481 E(BOND)=2227.472 E(ANGL)=1969.052 | | E(DIHE)=1474.328 E(IMPR)=177.359 E(VDW )=381.621 E(ELEC)=-15856.249 | | E(HARM)=0.000 E(CDIH)=21.156 E(NCS )=0.000 E(NOE )=17.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2421.888 E(kin)=7140.672 temperature=499.805 | | Etotal =-9562.560 grad(E)=34.311 E(BOND)=2145.456 E(ANGL)=2024.797 | | E(DIHE)=1491.263 E(IMPR)=178.095 E(VDW )=399.794 E(ELEC)=-15849.112 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.798 E(kin)=40.415 temperature=2.829 | | Etotal =47.613 grad(E)=0.247 E(BOND)=38.150 E(ANGL)=37.502 | | E(DIHE)=7.693 E(IMPR)=4.955 E(VDW )=15.365 E(ELEC)=22.401 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1929.940 E(kin)=7151.115 temperature=500.536 | | Etotal =-9081.054 grad(E)=34.893 E(BOND)=2216.400 E(ANGL)=2043.900 | | E(DIHE)=1542.147 E(IMPR)=173.016 E(VDW )=555.603 E(ELEC)=-15665.359 | | E(HARM)=0.000 E(CDIH)=15.348 E(NCS )=0.000 E(NOE )=37.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=507.393 E(kin)=47.945 temperature=3.356 | | Etotal =504.474 grad(E)=0.695 E(BOND)=81.397 E(ANGL)=47.328 | | E(DIHE)=75.812 E(IMPR)=12.877 E(VDW )=100.512 E(ELEC)=340.370 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=7.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2315.897 E(kin)=7119.811 temperature=498.345 | | Etotal =-9435.708 grad(E)=34.264 E(BOND)=2181.137 E(ANGL)=2023.067 | | E(DIHE)=1480.146 E(IMPR)=167.648 E(VDW )=364.910 E(ELEC)=-15717.567 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=49.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.678 E(kin)=7128.707 temperature=498.968 | | Etotal =-9525.385 grad(E)=34.299 E(BOND)=2141.809 E(ANGL)=2014.437 | | E(DIHE)=1478.895 E(IMPR)=167.523 E(VDW )=349.384 E(ELEC)=-15726.530 | | E(HARM)=0.000 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=33.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.308 E(kin)=33.601 temperature=2.352 | | Etotal =55.003 grad(E)=0.227 E(BOND)=36.299 E(ANGL)=43.155 | | E(DIHE)=9.456 E(IMPR)=5.221 E(VDW )=15.520 E(ELEC)=44.415 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1946.609 E(kin)=7150.314 temperature=500.480 | | Etotal =-9096.923 grad(E)=34.872 E(BOND)=2213.736 E(ANGL)=2042.848 | | E(DIHE)=1539.888 E(IMPR)=172.820 E(VDW )=548.238 E(ELEC)=-15667.544 | | E(HARM)=0.000 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=37.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=505.767 E(kin)=47.689 temperature=3.338 | | Etotal =502.307 grad(E)=0.693 E(BOND)=81.409 E(ANGL)=47.501 | | E(DIHE)=75.387 E(IMPR)=12.724 E(VDW )=105.901 E(ELEC)=334.534 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=7.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2483.501 E(kin)=7190.076 temperature=503.263 | | Etotal =-9673.577 grad(E)=34.100 E(BOND)=2162.637 E(ANGL)=1979.657 | | E(DIHE)=1464.412 E(IMPR)=170.589 E(VDW )=418.953 E(ELEC)=-15934.868 | | E(HARM)=0.000 E(CDIH)=26.179 E(NCS )=0.000 E(NOE )=38.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.270 E(kin)=7166.237 temperature=501.595 | | Etotal =-9536.508 grad(E)=34.342 E(BOND)=2151.588 E(ANGL)=2035.899 | | E(DIHE)=1469.368 E(IMPR)=165.737 E(VDW )=417.999 E(ELEC)=-15833.787 | | E(HARM)=0.000 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=40.070 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.724 E(kin)=34.785 temperature=2.435 | | Etotal =66.316 grad(E)=0.218 E(BOND)=34.845 E(ANGL)=28.856 | | E(DIHE)=8.693 E(IMPR)=4.673 E(VDW )=33.085 E(ELEC)=75.394 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1961.218 E(kin)=7150.863 temperature=500.519 | | Etotal =-9112.081 grad(E)=34.853 E(BOND)=2211.593 E(ANGL)=2042.608 | | E(DIHE)=1537.457 E(IMPR)=172.576 E(VDW )=543.747 E(ELEC)=-15673.277 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=37.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=503.022 E(kin)=47.392 temperature=3.317 | | Etotal =500.197 grad(E)=0.689 E(BOND)=81.052 E(ANGL)=46.999 | | E(DIHE)=75.203 E(IMPR)=12.599 E(VDW )=106.915 E(ELEC)=330.409 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=7.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2427.902 E(kin)=7117.042 temperature=498.151 | | Etotal =-9544.944 grad(E)=34.427 E(BOND)=2162.904 E(ANGL)=2003.028 | | E(DIHE)=1477.696 E(IMPR)=164.337 E(VDW )=440.030 E(ELEC)=-15843.743 | | E(HARM)=0.000 E(CDIH)=22.187 E(NCS )=0.000 E(NOE )=28.619 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2480.335 E(kin)=7134.777 temperature=499.393 | | Etotal =-9615.111 grad(E)=34.303 E(BOND)=2140.204 E(ANGL)=1993.919 | | E(DIHE)=1478.412 E(IMPR)=167.685 E(VDW )=440.433 E(ELEC)=-15887.799 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=35.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.698 E(kin)=28.320 temperature=1.982 | | Etotal =45.698 grad(E)=0.268 E(BOND)=41.402 E(ANGL)=33.047 | | E(DIHE)=11.944 E(IMPR)=6.145 E(VDW )=22.255 E(ELEC)=37.341 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=3.209 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1978.522 E(kin)=7150.327 temperature=500.481 | | Etotal =-9128.849 grad(E)=34.835 E(BOND)=2209.214 E(ANGL)=2040.985 | | E(DIHE)=1535.489 E(IMPR)=172.413 E(VDW )=540.303 E(ELEC)=-15680.427 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=37.716 | | 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 1500 steps ----------------------- | E(kin)+E(total)=503.298 E(kin)=46.970 temperature=3.288 | | Etotal =500.080 grad(E)=0.686 E(BOND)=81.066 E(ANGL)=47.413 | | E(DIHE)=74.726 E(IMPR)=12.469 E(VDW )=106.818 E(ELEC)=327.201 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=7.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2393.359 E(kin)=7165.004 temperature=501.508 | | Etotal =-9558.362 grad(E)=34.533 E(BOND)=2169.399 E(ANGL)=2073.045 | | E(DIHE)=1479.190 E(IMPR)=171.435 E(VDW )=391.247 E(ELEC)=-15877.570 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.123 E(kin)=7140.966 temperature=499.826 | | Etotal =-9517.088 grad(E)=34.431 E(BOND)=2159.977 E(ANGL)=2008.036 | | E(DIHE)=1488.293 E(IMPR)=162.961 E(VDW )=425.953 E(ELEC)=-15809.728 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=32.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.980 E(kin)=38.978 temperature=2.728 | | Etotal =41.884 grad(E)=0.234 E(BOND)=37.853 E(ANGL)=31.196 | | E(DIHE)=7.828 E(IMPR)=7.503 E(VDW )=12.200 E(ELEC)=28.568 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1991.348 E(kin)=7150.025 temperature=500.460 | | Etotal =-9141.373 grad(E)=34.822 E(BOND)=2207.625 E(ANGL)=2039.922 | | E(DIHE)=1533.966 E(IMPR)=172.108 E(VDW )=536.614 E(ELEC)=-15684.598 | | E(HARM)=0.000 E(CDIH)=15.456 E(NCS )=0.000 E(NOE )=37.534 | | E(COUP)=0.000 E(CARB)=0.000 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)=500.093 E(kin)=46.763 temperature=3.273 | | Etotal =496.765 grad(E)=0.680 E(BOND)=80.509 E(ANGL)=47.337 | | E(DIHE)=73.996 E(IMPR)=12.453 E(VDW )=107.028 E(ELEC)=322.731 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=7.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2476.526 E(kin)=7131.541 temperature=499.166 | | Etotal =-9608.066 grad(E)=34.566 E(BOND)=2149.226 E(ANGL)=1971.480 | | E(DIHE)=1458.280 E(IMPR)=163.892 E(VDW )=403.979 E(ELEC)=-15800.314 | | E(HARM)=0.000 E(CDIH)=12.398 E(NCS )=0.000 E(NOE )=32.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2430.614 E(kin)=7153.499 temperature=500.703 | | Etotal =-9584.113 grad(E)=34.369 E(BOND)=2149.768 E(ANGL)=1997.691 | | E(DIHE)=1485.273 E(IMPR)=174.791 E(VDW )=433.994 E(ELEC)=-15874.305 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=34.622 | | 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)=26.155 E(kin)=41.200 temperature=2.884 | | Etotal =49.350 grad(E)=0.307 E(BOND)=34.722 E(ANGL)=38.685 | | E(DIHE)=13.326 E(IMPR)=5.760 E(VDW )=23.367 E(ELEC)=33.677 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.084 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2005.075 E(kin)=7150.134 temperature=500.467 | | Etotal =-9155.209 grad(E)=34.808 E(BOND)=2205.817 E(ANGL)=2038.603 | | E(DIHE)=1532.444 E(IMPR)=172.192 E(VDW )=533.407 E(ELEC)=-15690.527 | | E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=37.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=498.137 E(kin)=46.603 temperature=3.262 | | Etotal =495.049 grad(E)=0.676 E(BOND)=80.113 E(ANGL)=47.661 | | E(DIHE)=73.359 E(IMPR)=12.308 E(VDW )=106.925 E(ELEC)=319.414 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=7.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2368.585 E(kin)=7156.178 temperature=500.891 | | Etotal =-9524.763 grad(E)=34.130 E(BOND)=2122.580 E(ANGL)=2007.992 | | E(DIHE)=1480.601 E(IMPR)=175.565 E(VDW )=319.500 E(ELEC)=-15687.137 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=37.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2415.533 E(kin)=7129.299 temperature=499.009 | | Etotal =-9544.832 grad(E)=34.384 E(BOND)=2148.856 E(ANGL)=1956.667 | | E(DIHE)=1469.320 E(IMPR)=166.386 E(VDW )=379.127 E(ELEC)=-15714.975 | | E(HARM)=0.000 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=34.683 | | 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)=26.328 E(kin)=32.946 temperature=2.306 | | Etotal =37.081 grad(E)=0.228 E(BOND)=32.832 E(ANGL)=30.190 | | E(DIHE)=6.482 E(IMPR)=3.752 E(VDW )=40.779 E(ELEC)=38.979 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=5.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2017.513 E(kin)=7149.502 temperature=500.423 | | Etotal =-9167.015 grad(E)=34.795 E(BOND)=2204.091 E(ANGL)=2036.120 | | E(DIHE)=1530.532 E(IMPR)=172.016 E(VDW )=528.732 E(ELEC)=-15691.267 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=37.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=495.573 E(kin)=46.386 temperature=3.247 | | Etotal =492.087 grad(E)=0.671 E(BOND)=79.697 E(ANGL)=49.271 | | E(DIHE)=73.054 E(IMPR)=12.178 E(VDW )=108.795 E(ELEC)=314.638 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2240.982 E(kin)=7172.997 temperature=502.068 | | Etotal =-9413.979 grad(E)=34.304 E(BOND)=2161.197 E(ANGL)=2039.470 | | E(DIHE)=1463.098 E(IMPR)=180.844 E(VDW )=522.088 E(ELEC)=-15835.929 | | E(HARM)=0.000 E(CDIH)=17.724 E(NCS )=0.000 E(NOE )=37.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.587 E(kin)=7127.858 temperature=498.908 | | Etotal =-9447.445 grad(E)=34.590 E(BOND)=2170.801 E(ANGL)=2022.757 | | E(DIHE)=1483.370 E(IMPR)=173.292 E(VDW )=466.436 E(ELEC)=-15823.023 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=45.037 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.026 E(kin)=42.049 temperature=2.943 | | Etotal =66.189 grad(E)=0.408 E(BOND)=36.215 E(ANGL)=28.694 | | E(DIHE)=8.160 E(IMPR)=5.803 E(VDW )=62.633 E(ELEC)=44.343 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2026.397 E(kin)=7148.866 temperature=500.379 | | Etotal =-9175.263 grad(E)=34.789 E(BOND)=2203.112 E(ANGL)=2035.727 | | E(DIHE)=1529.145 E(IMPR)=172.053 E(VDW )=526.900 E(ELEC)=-15695.143 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=37.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=490.952 E(kin)=46.409 temperature=3.248 | | Etotal =487.239 grad(E)=0.665 E(BOND)=78.962 E(ANGL)=48.842 | | E(DIHE)=72.425 E(IMPR)=12.041 E(VDW )=108.233 E(ELEC)=310.868 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=7.512 | | 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 575591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2307.452 E(kin)=7191.556 temperature=503.367 | | Etotal =-9499.009 grad(E)=34.603 E(BOND)=2215.286 E(ANGL)=1964.196 | | E(DIHE)=1439.903 E(IMPR)=179.993 E(VDW )=429.447 E(ELEC)=-15772.401 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=35.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2318.922 E(kin)=7153.261 temperature=500.686 | | Etotal =-9472.183 grad(E)=34.595 E(BOND)=2169.311 E(ANGL)=1998.629 | | E(DIHE)=1448.746 E(IMPR)=186.649 E(VDW )=484.781 E(ELEC)=-15811.633 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=37.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.028 E(kin)=45.915 temperature=3.214 | | Etotal =48.871 grad(E)=0.320 E(BOND)=30.576 E(ANGL)=33.596 | | E(DIHE)=15.789 E(IMPR)=3.774 E(VDW )=27.117 E(ELEC)=50.817 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2034.755 E(kin)=7148.991 temperature=500.388 | | Etotal =-9183.747 grad(E)=34.783 E(BOND)=2202.146 E(ANGL)=2034.667 | | E(DIHE)=1526.847 E(IMPR)=172.470 E(VDW )=525.696 E(ELEC)=-15698.471 | | E(HARM)=0.000 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=37.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=486.376 E(kin)=46.400 temperature=3.248 | | Etotal =482.839 grad(E)=0.659 E(BOND)=78.201 E(ANGL)=48.865 | | E(DIHE)=72.678 E(IMPR)=12.131 E(VDW )=107.004 E(ELEC)=307.129 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=7.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2360.613 E(kin)=7138.755 temperature=499.671 | | Etotal =-9499.368 grad(E)=34.284 E(BOND)=2162.296 E(ANGL)=1989.104 | | E(DIHE)=1494.898 E(IMPR)=175.554 E(VDW )=379.879 E(ELEC)=-15749.694 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=39.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.296 E(kin)=7147.426 temperature=500.278 | | Etotal =-9508.723 grad(E)=34.596 E(BOND)=2172.540 E(ANGL)=2011.491 | | E(DIHE)=1470.978 E(IMPR)=183.170 E(VDW )=393.880 E(ELEC)=-15791.546 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=37.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.073 E(kin)=32.995 temperature=2.309 | | Etotal =32.445 grad(E)=0.261 E(BOND)=28.759 E(ANGL)=33.074 | | E(DIHE)=15.235 E(IMPR)=8.894 E(VDW )=18.989 E(ELEC)=23.775 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=5.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2043.826 E(kin)=7148.948 temperature=500.384 | | Etotal =-9192.774 grad(E)=34.778 E(BOND)=2201.324 E(ANGL)=2034.023 | | E(DIHE)=1525.295 E(IMPR)=172.768 E(VDW )=522.035 E(ELEC)=-15701.056 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=37.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=482.573 E(kin)=46.081 temperature=3.225 | | Etotal =479.103 grad(E)=0.652 E(BOND)=77.409 E(ANGL)=48.645 | | E(DIHE)=72.291 E(IMPR)=12.180 E(VDW )=107.755 E(ELEC)=303.245 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=7.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2430.165 E(kin)=7131.330 temperature=499.151 | | Etotal =-9561.495 grad(E)=34.736 E(BOND)=2187.195 E(ANGL)=1988.550 | | E(DIHE)=1463.695 E(IMPR)=158.676 E(VDW )=293.593 E(ELEC)=-15698.738 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=24.778 | | 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)=-2369.384 E(kin)=7153.380 temperature=500.695 | | Etotal =-9522.764 grad(E)=34.630 E(BOND)=2170.987 E(ANGL)=2015.290 | | E(DIHE)=1473.440 E(IMPR)=163.383 E(VDW )=350.992 E(ELEC)=-15739.421 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=29.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.004 E(kin)=48.852 temperature=3.419 | | Etotal =64.173 grad(E)=0.304 E(BOND)=32.536 E(ANGL)=36.672 | | E(DIHE)=8.797 E(IMPR)=6.513 E(VDW )=37.337 E(ELEC)=28.933 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=4.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2052.625 E(kin)=7149.068 temperature=500.393 | | Etotal =-9201.692 grad(E)=34.774 E(BOND)=2200.504 E(ANGL)=2033.517 | | E(DIHE)=1523.894 E(IMPR)=172.514 E(VDW )=517.412 E(ELEC)=-15702.093 | | E(HARM)=0.000 E(CDIH)=15.181 E(NCS )=0.000 E(NOE )=37.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=478.976 E(kin)=46.164 temperature=3.231 | | Etotal =475.721 grad(E)=0.645 E(BOND)=76.701 E(ANGL)=48.456 | | E(DIHE)=71.817 E(IMPR)=12.158 E(VDW )=110.020 E(ELEC)=299.222 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=7.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2328.762 E(kin)=7156.238 temperature=500.895 | | Etotal =-9485.000 grad(E)=34.638 E(BOND)=2132.686 E(ANGL)=1982.512 | | E(DIHE)=1460.882 E(IMPR)=160.017 E(VDW )=343.539 E(ELEC)=-15621.583 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=48.315 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2393.837 E(kin)=7131.303 temperature=499.149 | | Etotal =-9525.140 grad(E)=34.719 E(BOND)=2178.635 E(ANGL)=2010.855 | | E(DIHE)=1463.673 E(IMPR)=161.828 E(VDW )=332.187 E(ELEC)=-15713.921 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=28.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.560 E(kin)=48.716 temperature=3.410 | | Etotal =59.663 grad(E)=0.258 E(BOND)=32.908 E(ANGL)=42.215 | | E(DIHE)=5.719 E(IMPR)=4.352 E(VDW )=25.740 E(ELEC)=39.440 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=5.884 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2061.604 E(kin)=7148.600 temperature=500.360 | | Etotal =-9210.204 grad(E)=34.773 E(BOND)=2199.929 E(ANGL)=2032.920 | | E(DIHE)=1522.309 E(IMPR)=172.233 E(VDW )=512.538 E(ELEC)=-15702.404 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=37.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=475.812 E(kin)=46.320 temperature=3.242 | | Etotal =472.365 grad(E)=0.638 E(BOND)=75.953 E(ANGL)=48.438 | | E(DIHE)=71.524 E(IMPR)=12.139 E(VDW )=112.616 E(ELEC)=295.334 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=7.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2391.564 E(kin)=7147.515 temperature=500.284 | | Etotal =-9539.079 grad(E)=35.155 E(BOND)=2137.119 E(ANGL)=2024.796 | | E(DIHE)=1505.268 E(IMPR)=152.139 E(VDW )=383.238 E(ELEC)=-15789.416 | | E(HARM)=0.000 E(CDIH)=18.950 E(NCS )=0.000 E(NOE )=28.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.751 E(kin)=7153.325 temperature=500.691 | | Etotal =-9499.075 grad(E)=34.801 E(BOND)=2190.985 E(ANGL)=2009.659 | | E(DIHE)=1482.326 E(IMPR)=159.367 E(VDW )=362.606 E(ELEC)=-15758.191 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=38.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.421 E(kin)=46.161 temperature=3.231 | | Etotal =59.483 grad(E)=0.312 E(BOND)=35.411 E(ANGL)=39.692 | | E(DIHE)=15.292 E(IMPR)=5.066 E(VDW )=38.260 E(ELEC)=72.467 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=7.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2068.890 E(kin)=7148.721 temperature=500.369 | | Etotal =-9217.611 grad(E)=34.773 E(BOND)=2199.699 E(ANGL)=2032.324 | | E(DIHE)=1521.284 E(IMPR)=171.903 E(VDW )=508.693 E(ELEC)=-15703.835 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=37.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=471.849 E(kin)=46.322 temperature=3.242 | | Etotal =468.597 grad(E)=0.632 E(BOND)=75.201 E(ANGL)=48.374 | | E(DIHE)=70.926 E(IMPR)=12.180 E(VDW )=113.826 E(ELEC)=291.887 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=7.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2354.283 E(kin)=7154.894 temperature=500.801 | | Etotal =-9509.176 grad(E)=34.966 E(BOND)=2188.007 E(ANGL)=2005.428 | | E(DIHE)=1440.925 E(IMPR)=159.414 E(VDW )=395.611 E(ELEC)=-15745.441 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=31.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.710 E(kin)=7138.189 temperature=499.631 | | Etotal =-9546.899 grad(E)=34.704 E(BOND)=2189.340 E(ANGL)=2001.737 | | E(DIHE)=1470.757 E(IMPR)=165.704 E(VDW )=393.483 E(ELEC)=-15816.892 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=35.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.881 E(kin)=42.269 temperature=2.959 | | Etotal =54.209 grad(E)=0.353 E(BOND)=32.346 E(ANGL)=35.646 | | E(DIHE)=20.538 E(IMPR)=6.120 E(VDW )=25.009 E(ELEC)=36.229 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2077.385 E(kin)=7148.458 temperature=500.350 | | Etotal =-9225.843 grad(E)=34.772 E(BOND)=2199.440 E(ANGL)=2031.559 | | E(DIHE)=1520.021 E(IMPR)=171.748 E(VDW )=505.813 E(ELEC)=-15706.661 | | E(HARM)=0.000 E(CDIH)=15.086 E(NCS )=0.000 E(NOE )=37.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=468.950 E(kin)=46.255 temperature=3.238 | | Etotal =465.629 grad(E)=0.627 E(BOND)=74.448 E(ANGL)=48.333 | | E(DIHE)=70.551 E(IMPR)=12.105 E(VDW )=113.893 E(ELEC)=288.812 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=7.513 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4793 SELRPN: 0 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.00042 -0.03566 -0.01016 ang. mom. [amu A/ps] :-125499.95391 150726.11418 -59106.59328 kin. ener. [Kcal/mol] : 0.39384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 12202 exclusions, 4145 interactions(1-4) and 8057 GB exclusions NBONDS: found 573785 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)=-1243.624 E(kin)=7225.885 temperature=505.770 | | Etotal =-8469.510 grad(E)=34.513 E(BOND)=2149.912 E(ANGL)=2058.807 | | E(DIHE)=2401.542 E(IMPR)=223.179 E(VDW )=395.611 E(ELEC)=-15745.441 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=31.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1347.672 E(kin)=7139.751 temperature=499.741 | | Etotal =-8487.423 grad(E)=35.366 E(BOND)=2294.705 E(ANGL)=1979.412 | | E(DIHE)=2309.300 E(IMPR)=193.924 E(VDW )=416.511 E(ELEC)=-15728.789 | | E(HARM)=0.000 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=38.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1282.572 E(kin)=7156.239 temperature=500.895 | | Etotal =-8438.811 grad(E)=35.500 E(BOND)=2277.023 E(ANGL)=2038.255 | | E(DIHE)=2332.716 E(IMPR)=208.282 E(VDW )=405.416 E(ELEC)=-15753.434 | | E(HARM)=0.000 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=37.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.293 E(kin)=57.280 temperature=4.009 | | Etotal =73.511 grad(E)=0.427 E(BOND)=53.011 E(ANGL)=44.745 | | E(DIHE)=23.594 E(IMPR)=10.888 E(VDW )=27.782 E(ELEC)=30.717 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1487.917 E(kin)=7094.026 temperature=496.540 | | Etotal =-8581.943 grad(E)=35.184 E(BOND)=2251.147 E(ANGL)=1991.401 | | E(DIHE)=2272.842 E(IMPR)=210.860 E(VDW )=393.264 E(ELEC)=-15748.994 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=37.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1397.796 E(kin)=7159.573 temperature=501.128 | | Etotal =-8557.369 grad(E)=35.380 E(BOND)=2254.063 E(ANGL)=2002.763 | | E(DIHE)=2285.950 E(IMPR)=201.967 E(VDW )=414.237 E(ELEC)=-15775.150 | | E(HARM)=0.000 E(CDIH)=14.740 E(NCS )=0.000 E(NOE )=44.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.834 E(kin)=58.477 temperature=4.093 | | Etotal =85.032 grad(E)=0.458 E(BOND)=48.001 E(ANGL)=42.215 | | E(DIHE)=7.442 E(IMPR)=4.464 E(VDW )=19.863 E(ELEC)=59.213 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1340.184 E(kin)=7157.906 temperature=501.011 | | Etotal =-8498.090 grad(E)=35.440 E(BOND)=2265.543 E(ANGL)=2020.509 | | E(DIHE)=2309.333 E(IMPR)=205.125 E(VDW )=409.826 E(ELEC)=-15764.292 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=40.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.710 E(kin)=57.906 temperature=4.053 | | Etotal =99.152 grad(E)=0.447 E(BOND)=51.855 E(ANGL)=46.979 | | E(DIHE)=29.203 E(IMPR)=8.899 E(VDW )=24.549 E(ELEC)=48.402 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=5.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1451.348 E(kin)=7160.526 temperature=501.195 | | Etotal =-8611.875 grad(E)=35.379 E(BOND)=2269.819 E(ANGL)=2011.415 | | E(DIHE)=2290.392 E(IMPR)=212.394 E(VDW )=484.513 E(ELEC)=-15920.618 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=27.751 | | 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)=-1405.571 E(kin)=7141.887 temperature=499.890 | | Etotal =-8547.458 grad(E)=35.306 E(BOND)=2261.452 E(ANGL)=2025.491 | | E(DIHE)=2287.696 E(IMPR)=214.572 E(VDW )=440.715 E(ELEC)=-15821.209 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=31.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.419 E(kin)=52.191 temperature=3.653 | | Etotal =55.889 grad(E)=0.366 E(BOND)=34.113 E(ANGL)=38.616 | | E(DIHE)=8.234 E(IMPR)=3.500 E(VDW )=44.041 E(ELEC)=84.970 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=5.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1361.980 E(kin)=7152.566 temperature=500.638 | | Etotal =-8514.546 grad(E)=35.395 E(BOND)=2264.179 E(ANGL)=2022.169 | | E(DIHE)=2302.121 E(IMPR)=208.274 E(VDW )=420.123 E(ELEC)=-15783.264 | | E(HARM)=0.000 E(CDIH)=14.104 E(NCS )=0.000 E(NOE )=37.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=73.272 E(kin)=56.572 temperature=3.960 | | Etotal =90.205 grad(E)=0.426 E(BOND)=46.736 E(ANGL)=44.429 | | E(DIHE)=26.366 E(IMPR)=8.759 E(VDW )=35.501 E(ELEC)=68.472 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=6.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1428.259 E(kin)=7054.403 temperature=493.767 | | Etotal =-8482.662 grad(E)=35.882 E(BOND)=2314.517 E(ANGL)=2048.856 | | E(DIHE)=2292.955 E(IMPR)=193.686 E(VDW )=539.546 E(ELEC)=-15928.572 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=40.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1403.045 E(kin)=7140.197 temperature=499.772 | | Etotal =-8543.242 grad(E)=35.265 E(BOND)=2263.192 E(ANGL)=2014.666 | | E(DIHE)=2297.809 E(IMPR)=196.833 E(VDW )=546.001 E(ELEC)=-15911.650 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=37.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.101 E(kin)=61.256 temperature=4.288 | | Etotal =75.449 grad(E)=0.466 E(BOND)=43.298 E(ANGL)=40.683 | | E(DIHE)=4.780 E(IMPR)=8.643 E(VDW )=40.247 E(ELEC)=35.789 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=4.487 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1372.246 E(kin)=7149.474 temperature=500.421 | | Etotal =-8521.720 grad(E)=35.363 E(BOND)=2263.932 E(ANGL)=2020.293 | | E(DIHE)=2301.043 E(IMPR)=205.413 E(VDW )=451.592 E(ELEC)=-15815.361 | | E(HARM)=0.000 E(CDIH)=13.708 E(NCS )=0.000 E(NOE )=37.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.324 E(kin)=58.026 temperature=4.061 | | Etotal =87.637 grad(E)=0.440 E(BOND)=45.902 E(ANGL)=43.644 | | E(DIHE)=23.034 E(IMPR)=10.038 E(VDW )=65.736 E(ELEC)=83.229 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.02272 0.06054 -0.05680 ang. mom. [amu A/ps] :-340123.47372 -53057.28115 -22281.02737 kin. ener. [Kcal/mol] : 2.12147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-1740.569 E(kin)=6651.309 temperature=465.553 | | Etotal =-8391.878 grad(E)=35.392 E(BOND)=2273.646 E(ANGL)=2103.037 | | E(DIHE)=2292.955 E(IMPR)=271.161 E(VDW )=539.546 E(ELEC)=-15928.572 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=40.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2095.357 E(kin)=6761.635 temperature=473.275 | | Etotal =-8856.992 grad(E)=34.362 E(BOND)=2167.191 E(ANGL)=1990.802 | | E(DIHE)=2269.126 E(IMPR)=245.564 E(VDW )=471.721 E(ELEC)=-16042.776 | | E(HARM)=0.000 E(CDIH)=11.487 E(NCS )=0.000 E(NOE )=29.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1973.239 E(kin)=6831.403 temperature=478.158 | | Etotal =-8804.642 grad(E)=34.351 E(BOND)=2187.433 E(ANGL)=1963.518 | | E(DIHE)=2270.385 E(IMPR)=248.299 E(VDW )=528.450 E(ELEC)=-16051.890 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=35.619 | | 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)=127.251 E(kin)=69.765 temperature=4.883 | | Etotal =121.854 grad(E)=0.574 E(BOND)=44.956 E(ANGL)=59.595 | | E(DIHE)=8.687 E(IMPR)=9.038 E(VDW )=28.164 E(ELEC)=53.711 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=3.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2014.133 E(kin)=6807.615 temperature=476.493 | | Etotal =-8821.748 grad(E)=34.135 E(BOND)=2135.863 E(ANGL)=1956.012 | | E(DIHE)=2279.674 E(IMPR)=220.253 E(VDW )=483.739 E(ELEC)=-15940.822 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=36.038 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2039.055 E(kin)=6776.919 temperature=474.345 | | Etotal =-8815.975 grad(E)=34.274 E(BOND)=2175.164 E(ANGL)=1925.321 | | E(DIHE)=2279.481 E(IMPR)=237.671 E(VDW )=433.121 E(ELEC)=-15914.272 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=34.762 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.072 E(kin)=52.514 temperature=3.676 | | Etotal =54.754 grad(E)=0.462 E(BOND)=41.336 E(ANGL)=46.611 | | E(DIHE)=8.176 E(IMPR)=10.915 E(VDW )=33.873 E(ELEC)=49.435 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2006.147 E(kin)=6804.161 temperature=476.251 | | Etotal =-8810.308 grad(E)=34.312 E(BOND)=2181.299 E(ANGL)=1944.420 | | E(DIHE)=2274.933 E(IMPR)=242.985 E(VDW )=480.785 E(ELEC)=-15983.081 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=35.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.188 E(kin)=67.487 temperature=4.724 | | Etotal =94.632 grad(E)=0.522 E(BOND)=43.617 E(ANGL)=56.805 | | E(DIHE)=9.584 E(IMPR)=11.342 E(VDW )=56.940 E(ELEC)=86.018 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=4.178 | | 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 577071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2061.279 E(kin)=6851.255 temperature=479.548 | | Etotal =-8912.534 grad(E)=33.807 E(BOND)=2161.709 E(ANGL)=1889.770 | | E(DIHE)=2298.482 E(IMPR)=231.880 E(VDW )=469.692 E(ELEC)=-16013.135 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=38.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.326 E(kin)=6793.074 temperature=475.475 | | Etotal =-8857.400 grad(E)=34.247 E(BOND)=2177.311 E(ANGL)=1923.251 | | E(DIHE)=2280.802 E(IMPR)=226.700 E(VDW )=440.215 E(ELEC)=-15956.276 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=36.627 | | 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)=30.627 E(kin)=53.667 temperature=3.756 | | Etotal =57.163 grad(E)=0.375 E(BOND)=49.326 E(ANGL)=36.674 | | E(DIHE)=9.971 E(IMPR)=6.643 E(VDW )=18.269 E(ELEC)=46.466 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=3.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2025.540 E(kin)=6800.465 temperature=475.993 | | Etotal =-8826.005 grad(E)=34.290 E(BOND)=2179.970 E(ANGL)=1937.363 | | E(DIHE)=2276.889 E(IMPR)=237.557 E(VDW )=467.262 E(ELEC)=-15974.146 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=35.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.801 E(kin)=63.433 temperature=4.440 | | Etotal =86.903 grad(E)=0.479 E(BOND)=45.639 E(ANGL)=51.953 | | E(DIHE)=10.101 E(IMPR)=12.626 E(VDW )=51.366 E(ELEC)=76.237 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=3.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2179.963 E(kin)=6826.304 temperature=477.801 | | Etotal =-9006.267 grad(E)=33.603 E(BOND)=2129.540 E(ANGL)=1876.555 | | E(DIHE)=2285.314 E(IMPR)=245.331 E(VDW )=446.424 E(ELEC)=-16032.260 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=27.663 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2132.129 E(kin)=6799.732 temperature=475.941 | | Etotal =-8931.861 grad(E)=34.152 E(BOND)=2177.741 E(ANGL)=1913.792 | | E(DIHE)=2291.909 E(IMPR)=244.888 E(VDW )=443.114 E(ELEC)=-16051.398 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=35.120 | | 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)=40.596 E(kin)=50.525 temperature=3.536 | | Etotal =62.121 grad(E)=0.415 E(BOND)=42.405 E(ANGL)=37.064 | | E(DIHE)=10.478 E(IMPR)=8.849 E(VDW )=30.453 E(ELEC)=50.240 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=4.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2052.187 E(kin)=6800.282 temperature=475.980 | | Etotal =-8852.469 grad(E)=34.256 E(BOND)=2179.412 E(ANGL)=1931.471 | | E(DIHE)=2280.644 E(IMPR)=239.390 E(VDW )=461.225 E(ELEC)=-15993.459 | | E(HARM)=0.000 E(CDIH)=13.316 E(NCS )=0.000 E(NOE )=35.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.798 E(kin)=60.466 temperature=4.232 | | Etotal =93.434 grad(E)=0.468 E(BOND)=44.862 E(ANGL)=49.719 | | E(DIHE)=12.094 E(IMPR)=12.215 E(VDW )=48.167 E(ELEC)=78.160 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=4.018 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.01116 0.00438 0.00874 ang. mom. [amu A/ps] : 136147.84684-146536.43603-150142.71156 kin. ener. [Kcal/mol] : 0.06301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-2417.693 E(kin)=6472.585 temperature=453.043 | | Etotal =-8890.278 grad(E)=33.242 E(BOND)=2092.585 E(ANGL)=1931.367 | | E(DIHE)=2285.314 E(IMPR)=343.463 E(VDW )=446.424 E(ELEC)=-16032.260 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=27.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2843.546 E(kin)=6461.653 temperature=452.278 | | Etotal =-9305.198 grad(E)=32.649 E(BOND)=2029.581 E(ANGL)=1766.284 | | E(DIHE)=2298.687 E(IMPR)=258.705 E(VDW )=377.105 E(ELEC)=-16101.648 | | E(HARM)=0.000 E(CDIH)=16.999 E(NCS )=0.000 E(NOE )=49.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.917 E(kin)=6480.894 temperature=453.625 | | Etotal =-9128.811 grad(E)=33.312 E(BOND)=2087.614 E(ANGL)=1853.712 | | E(DIHE)=2284.293 E(IMPR)=293.271 E(VDW )=421.810 E(ELEC)=-16120.816 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=39.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.943 E(kin)=43.655 temperature=3.056 | | Etotal =135.786 grad(E)=0.382 E(BOND)=41.894 E(ANGL)=55.818 | | E(DIHE)=9.951 E(IMPR)=22.156 E(VDW )=28.162 E(ELEC)=55.672 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2779.852 E(kin)=6520.160 temperature=456.373 | | Etotal =-9300.012 grad(E)=32.792 E(BOND)=2047.189 E(ANGL)=1783.734 | | E(DIHE)=2274.731 E(IMPR)=242.030 E(VDW )=490.830 E(ELEC)=-16187.198 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=36.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.899 E(kin)=6422.652 temperature=449.548 | | Etotal =-9236.551 grad(E)=33.202 E(BOND)=2065.672 E(ANGL)=1795.654 | | E(DIHE)=2282.565 E(IMPR)=256.829 E(VDW )=418.861 E(ELEC)=-16102.818 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=34.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.241 E(kin)=47.128 temperature=3.299 | | Etotal =52.792 grad(E)=0.397 E(BOND)=34.213 E(ANGL)=35.523 | | E(DIHE)=6.408 E(IMPR)=8.067 E(VDW )=30.965 E(ELEC)=34.153 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2730.908 E(kin)=6451.773 temperature=451.586 | | Etotal =-9182.681 grad(E)=33.257 E(BOND)=2076.643 E(ANGL)=1824.683 | | E(DIHE)=2283.429 E(IMPR)=275.050 E(VDW )=420.336 E(ELEC)=-16111.817 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=36.660 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.376 E(kin)=53.958 temperature=3.777 | | Etotal =116.251 grad(E)=0.393 E(BOND)=39.789 E(ANGL)=55.059 | | E(DIHE)=8.414 E(IMPR)=24.698 E(VDW )=29.634 E(ELEC)=47.052 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=5.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2944.337 E(kin)=6432.774 temperature=450.256 | | Etotal =-9377.111 grad(E)=33.201 E(BOND)=2027.768 E(ANGL)=1845.766 | | E(DIHE)=2276.948 E(IMPR)=274.349 E(VDW )=541.039 E(ELEC)=-16399.335 | | E(HARM)=0.000 E(CDIH)=21.239 E(NCS )=0.000 E(NOE )=35.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2894.371 E(kin)=6448.973 temperature=451.390 | | Etotal =-9343.343 grad(E)=33.155 E(BOND)=2068.600 E(ANGL)=1821.405 | | E(DIHE)=2267.136 E(IMPR)=259.219 E(VDW )=494.579 E(ELEC)=-16301.895 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=35.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.018 E(kin)=35.987 temperature=2.519 | | Etotal =55.288 grad(E)=0.285 E(BOND)=36.581 E(ANGL)=25.910 | | E(DIHE)=8.165 E(IMPR)=11.635 E(VDW )=38.122 E(ELEC)=70.676 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=2.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2785.396 E(kin)=6450.840 temperature=451.521 | | Etotal =-9236.235 grad(E)=33.223 E(BOND)=2073.962 E(ANGL)=1823.590 | | E(DIHE)=2277.998 E(IMPR)=269.773 E(VDW )=445.083 E(ELEC)=-16175.177 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=36.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.336 E(kin)=48.728 temperature=3.411 | | Etotal =125.557 grad(E)=0.364 E(BOND)=38.934 E(ANGL)=47.404 | | E(DIHE)=11.332 E(IMPR)=22.527 E(VDW )=47.904 E(ELEC)=105.687 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2970.081 E(kin)=6477.628 temperature=453.396 | | Etotal =-9447.709 grad(E)=32.929 E(BOND)=1962.226 E(ANGL)=1811.085 | | E(DIHE)=2261.875 E(IMPR)=248.093 E(VDW )=537.093 E(ELEC)=-16307.800 | | E(HARM)=0.000 E(CDIH)=16.204 E(NCS )=0.000 E(NOE )=23.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2983.089 E(kin)=6433.030 temperature=450.274 | | Etotal =-9416.119 grad(E)=33.026 E(BOND)=2052.267 E(ANGL)=1800.410 | | E(DIHE)=2263.212 E(IMPR)=268.243 E(VDW )=525.419 E(ELEC)=-16372.747 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=35.479 | | 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)=16.475 E(kin)=26.292 temperature=1.840 | | Etotal =26.245 grad(E)=0.141 E(BOND)=35.147 E(ANGL)=29.883 | | E(DIHE)=6.607 E(IMPR)=13.672 E(VDW )=19.950 E(ELEC)=37.555 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=7.730 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2834.819 E(kin)=6446.387 temperature=451.209 | | Etotal =-9281.206 grad(E)=33.174 E(BOND)=2068.538 E(ANGL)=1817.795 | | E(DIHE)=2274.301 E(IMPR)=269.391 E(VDW )=465.167 E(ELEC)=-16224.569 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=35.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.371 E(kin)=44.867 temperature=3.140 | | Etotal =134.398 grad(E)=0.334 E(BOND)=39.166 E(ANGL)=44.826 | | E(DIHE)=12.174 E(IMPR)=20.683 E(VDW )=55.051 E(ELEC)=126.684 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.08918 0.03945 -0.03615 ang. mom. [amu A/ps] :-121070.07450-135266.13128 -28763.73830 kin. ener. [Kcal/mol] : 3.09760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-3244.881 E(kin)=6086.002 temperature=425.985 | | Etotal =-9330.884 grad(E)=32.643 E(BOND)=1929.346 E(ANGL)=1861.553 | | E(DIHE)=2261.875 E(IMPR)=347.330 E(VDW )=537.093 E(ELEC)=-16307.800 | | E(HARM)=0.000 E(CDIH)=16.204 E(NCS )=0.000 E(NOE )=23.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3598.468 E(kin)=6012.973 temperature=420.873 | | Etotal =-9611.441 grad(E)=32.744 E(BOND)=1975.509 E(ANGL)=1782.361 | | E(DIHE)=2294.400 E(IMPR)=298.233 E(VDW )=519.141 E(ELEC)=-16531.427 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=39.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3471.739 E(kin)=6115.099 temperature=428.021 | | Etotal =-9586.838 grad(E)=32.503 E(BOND)=2021.809 E(ANGL)=1739.051 | | E(DIHE)=2272.926 E(IMPR)=300.212 E(VDW )=501.191 E(ELEC)=-16468.821 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=35.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.165 E(kin)=53.986 temperature=3.779 | | Etotal =127.412 grad(E)=0.310 E(BOND)=43.546 E(ANGL)=35.377 | | E(DIHE)=6.811 E(IMPR)=15.478 E(VDW )=23.348 E(ELEC)=76.732 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=5.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3606.356 E(kin)=6132.893 temperature=429.267 | | Etotal =-9739.248 grad(E)=32.039 E(BOND)=1947.192 E(ANGL)=1688.945 | | E(DIHE)=2292.796 E(IMPR)=263.988 E(VDW )=539.525 E(ELEC)=-16516.032 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=35.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.814 E(kin)=6075.291 temperature=425.235 | | Etotal =-9661.105 grad(E)=32.302 E(BOND)=1996.101 E(ANGL)=1729.047 | | E(DIHE)=2282.163 E(IMPR)=283.855 E(VDW )=481.975 E(ELEC)=-16483.631 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=38.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.222 E(kin)=45.080 temperature=3.155 | | Etotal =48.501 grad(E)=0.422 E(BOND)=39.133 E(ANGL)=37.744 | | E(DIHE)=12.168 E(IMPR)=13.012 E(VDW )=36.265 E(ELEC)=48.144 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3528.777 E(kin)=6095.195 temperature=426.628 | | Etotal =-9623.972 grad(E)=32.402 E(BOND)=2008.955 E(ANGL)=1734.049 | | E(DIHE)=2277.545 E(IMPR)=292.033 E(VDW )=491.583 E(ELEC)=-16476.226 | | E(HARM)=0.000 E(CDIH)=10.942 E(NCS )=0.000 E(NOE )=37.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.359 E(kin)=53.568 temperature=3.749 | | Etotal =103.305 grad(E)=0.384 E(BOND)=43.348 E(ANGL)=36.920 | | E(DIHE)=10.888 E(IMPR)=16.472 E(VDW )=31.976 E(ELEC)=64.480 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3786.488 E(kin)=6140.485 temperature=429.798 | | Etotal =-9926.973 grad(E)=31.351 E(BOND)=1956.840 E(ANGL)=1614.996 | | E(DIHE)=2261.826 E(IMPR)=275.268 E(VDW )=526.435 E(ELEC)=-16617.785 | | E(HARM)=0.000 E(CDIH)=10.538 E(NCS )=0.000 E(NOE )=44.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3743.425 E(kin)=6092.975 temperature=426.473 | | Etotal =-9836.400 grad(E)=32.076 E(BOND)=1983.806 E(ANGL)=1670.552 | | E(DIHE)=2288.075 E(IMPR)=279.445 E(VDW )=520.186 E(ELEC)=-16630.031 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=41.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.240 E(kin)=50.252 temperature=3.517 | | Etotal =68.434 grad(E)=0.422 E(BOND)=35.860 E(ANGL)=42.842 | | E(DIHE)=12.012 E(IMPR)=7.348 E(VDW )=33.426 E(ELEC)=36.469 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=7.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3600.326 E(kin)=6094.455 temperature=426.576 | | Etotal =-9694.781 grad(E)=32.293 E(BOND)=2000.572 E(ANGL)=1712.883 | | E(DIHE)=2281.055 E(IMPR)=287.837 E(VDW )=501.117 E(ELEC)=-16527.494 | | E(HARM)=0.000 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=38.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.060 E(kin)=52.496 temperature=3.674 | | Etotal =136.761 grad(E)=0.426 E(BOND)=42.683 E(ANGL)=49.158 | | E(DIHE)=12.320 E(IMPR)=15.300 E(VDW )=35.155 E(ELEC)=92.043 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3793.295 E(kin)=6113.766 temperature=427.928 | | Etotal =-9907.061 grad(E)=31.833 E(BOND)=1998.742 E(ANGL)=1649.094 | | E(DIHE)=2316.167 E(IMPR)=261.288 E(VDW )=583.443 E(ELEC)=-16767.119 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=37.994 | | 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)=-3773.237 E(kin)=6073.741 temperature=425.126 | | Etotal =-9846.977 grad(E)=32.021 E(BOND)=1982.064 E(ANGL)=1691.211 | | E(DIHE)=2297.471 E(IMPR)=276.656 E(VDW )=569.401 E(ELEC)=-16712.305 | | E(HARM)=0.000 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=35.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.564 E(kin)=47.786 temperature=3.345 | | Etotal =53.084 grad(E)=0.498 E(BOND)=43.405 E(ANGL)=41.039 | | E(DIHE)=18.483 E(IMPR)=5.990 E(VDW )=31.765 E(ELEC)=65.792 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=4.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3643.554 E(kin)=6089.276 temperature=426.214 | | Etotal =-9732.830 grad(E)=32.225 E(BOND)=1995.945 E(ANGL)=1707.465 | | E(DIHE)=2285.159 E(IMPR)=285.042 E(VDW )=518.188 E(ELEC)=-16573.697 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=37.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.258 E(kin)=52.137 temperature=3.649 | | Etotal =138.114 grad(E)=0.460 E(BOND)=43.608 E(ANGL)=48.182 | | E(DIHE)=15.804 E(IMPR)=14.422 E(VDW )=45.315 E(ELEC)=117.644 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.03678 0.01198 -0.00588 ang. mom. [amu A/ps] : -75639.42383-126421.74014 34179.16268 kin. ener. [Kcal/mol] : 0.43837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-4010.330 E(kin)=5779.622 temperature=404.540 | | Etotal =-9789.952 grad(E)=31.523 E(BOND)=1962.161 E(ANGL)=1698.269 | | E(DIHE)=2316.167 E(IMPR)=365.803 E(VDW )=583.443 E(ELEC)=-16767.119 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=37.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4548.183 E(kin)=5757.879 temperature=403.018 | | Etotal =-10306.062 grad(E)=30.402 E(BOND)=1846.850 E(ANGL)=1553.669 | | E(DIHE)=2274.943 E(IMPR)=269.655 E(VDW )=466.475 E(ELEC)=-16769.867 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=38.216 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4341.577 E(kin)=5779.633 temperature=404.540 | | Etotal =-10121.210 grad(E)=31.124 E(BOND)=1927.080 E(ANGL)=1606.032 | | E(DIHE)=2303.951 E(IMPR)=304.506 E(VDW )=509.361 E(ELEC)=-16818.505 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=33.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.234 E(kin)=51.899 temperature=3.633 | | Etotal =146.955 grad(E)=0.407 E(BOND)=43.223 E(ANGL)=43.571 | | E(DIHE)=20.459 E(IMPR)=21.183 E(VDW )=41.977 E(ELEC)=31.496 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4470.411 E(kin)=5702.672 temperature=399.154 | | Etotal =-10173.084 grad(E)=30.794 E(BOND)=1923.943 E(ANGL)=1660.211 | | E(DIHE)=2281.680 E(IMPR)=279.617 E(VDW )=561.545 E(ELEC)=-16913.719 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4485.888 E(kin)=5704.598 temperature=399.288 | | Etotal =-10190.486 grad(E)=30.874 E(BOND)=1900.731 E(ANGL)=1595.756 | | E(DIHE)=2285.071 E(IMPR)=280.961 E(VDW )=520.936 E(ELEC)=-16822.679 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=35.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.297 E(kin)=37.025 temperature=2.592 | | Etotal =50.354 grad(E)=0.325 E(BOND)=36.989 E(ANGL)=31.954 | | E(DIHE)=7.929 E(IMPR)=9.184 E(VDW )=40.975 E(ELEC)=49.295 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4413.732 E(kin)=5742.116 temperature=401.914 | | Etotal =-10155.848 grad(E)=30.999 E(BOND)=1913.905 E(ANGL)=1600.894 | | E(DIHE)=2294.511 E(IMPR)=292.734 E(VDW )=515.149 E(ELEC)=-16820.592 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=34.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.020 E(kin)=58.649 temperature=4.105 | | Etotal =115.176 grad(E)=0.389 E(BOND)=42.329 E(ANGL)=38.551 | | E(DIHE)=18.162 E(IMPR)=20.128 E(VDW )=41.881 E(ELEC)=41.417 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4608.549 E(kin)=5737.223 temperature=401.572 | | Etotal =-10345.772 grad(E)=31.025 E(BOND)=1882.114 E(ANGL)=1638.862 | | E(DIHE)=2264.156 E(IMPR)=249.484 E(VDW )=632.334 E(ELEC)=-17052.476 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=28.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4536.533 E(kin)=5733.472 temperature=401.309 | | Etotal =-10270.005 grad(E)=30.898 E(BOND)=1904.472 E(ANGL)=1580.178 | | E(DIHE)=2276.045 E(IMPR)=277.887 E(VDW )=588.698 E(ELEC)=-16939.467 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=31.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.354 E(kin)=40.406 temperature=2.828 | | Etotal =55.457 grad(E)=0.401 E(BOND)=36.881 E(ANGL)=37.498 | | E(DIHE)=10.085 E(IMPR)=8.747 E(VDW )=18.060 E(ELEC)=42.219 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=7.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4454.666 E(kin)=5739.234 temperature=401.713 | | Etotal =-10193.900 grad(E)=30.965 E(BOND)=1910.761 E(ANGL)=1593.989 | | E(DIHE)=2288.355 E(IMPR)=287.785 E(VDW )=539.665 E(ELEC)=-16860.217 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=33.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.388 E(kin)=53.422 temperature=3.739 | | Etotal =112.981 grad(E)=0.396 E(BOND)=40.837 E(ANGL)=39.432 | | E(DIHE)=18.154 E(IMPR)=18.563 E(VDW )=49.801 E(ELEC)=69.843 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4581.397 E(kin)=5622.173 temperature=393.519 | | Etotal =-10203.570 grad(E)=31.709 E(BOND)=1934.707 E(ANGL)=1654.085 | | E(DIHE)=2288.725 E(IMPR)=301.019 E(VDW )=723.450 E(ELEC)=-17161.229 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4591.327 E(kin)=5710.486 temperature=399.701 | | Etotal =-10301.814 grad(E)=30.826 E(BOND)=1909.360 E(ANGL)=1595.661 | | E(DIHE)=2283.152 E(IMPR)=271.678 E(VDW )=673.566 E(ELEC)=-17084.034 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=36.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.769 E(kin)=49.745 temperature=3.482 | | Etotal =57.581 grad(E)=0.489 E(BOND)=43.811 E(ANGL)=36.157 | | E(DIHE)=8.871 E(IMPR)=17.695 E(VDW )=28.709 E(ELEC)=48.264 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4488.831 E(kin)=5732.047 temperature=401.210 | | Etotal =-10220.879 grad(E)=30.931 E(BOND)=1910.411 E(ANGL)=1594.407 | | E(DIHE)=2287.055 E(IMPR)=283.758 E(VDW )=573.141 E(ELEC)=-16916.171 | | E(HARM)=0.000 E(CDIH)=12.177 E(NCS )=0.000 E(NOE )=34.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.002 E(kin)=53.982 temperature=3.778 | | Etotal =112.187 grad(E)=0.425 E(BOND)=41.605 E(ANGL)=38.646 | | E(DIHE)=16.490 E(IMPR)=19.630 E(VDW )=73.675 E(ELEC)=116.763 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.04659 0.03292 0.04696 ang. mom. [amu A/ps] : 73210.83562 -38756.68026 40448.29530 kin. ener. [Kcal/mol] : 1.56349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-4695.116 E(kin)=5370.584 temperature=375.909 | | Etotal =-10065.700 grad(E)=31.546 E(BOND)=1903.847 E(ANGL)=1702.409 | | E(DIHE)=2288.725 E(IMPR)=421.427 E(VDW )=723.450 E(ELEC)=-17161.229 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5227.089 E(kin)=5379.458 temperature=376.531 | | Etotal =-10606.547 grad(E)=30.351 E(BOND)=1805.699 E(ANGL)=1519.649 | | E(DIHE)=2267.918 E(IMPR)=277.301 E(VDW )=600.272 E(ELEC)=-17111.802 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=26.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5071.120 E(kin)=5422.660 temperature=379.554 | | Etotal =-10493.780 grad(E)=30.512 E(BOND)=1847.819 E(ANGL)=1568.957 | | E(DIHE)=2272.139 E(IMPR)=310.672 E(VDW )=648.598 E(ELEC)=-17194.812 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=41.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.255 E(kin)=61.176 temperature=4.282 | | Etotal =124.552 grad(E)=0.272 E(BOND)=32.040 E(ANGL)=43.177 | | E(DIHE)=7.109 E(IMPR)=37.250 E(VDW )=32.231 E(ELEC)=38.727 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=5.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5285.759 E(kin)=5337.301 temperature=373.580 | | Etotal =-10623.060 grad(E)=30.621 E(BOND)=1857.675 E(ANGL)=1530.640 | | E(DIHE)=2297.644 E(IMPR)=291.586 E(VDW )=622.030 E(ELEC)=-17255.248 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=26.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.128 E(kin)=5363.609 temperature=375.421 | | Etotal =-10649.738 grad(E)=30.230 E(BOND)=1827.171 E(ANGL)=1513.899 | | E(DIHE)=2282.848 E(IMPR)=286.856 E(VDW )=615.507 E(ELEC)=-17216.925 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=31.716 | | 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)=23.922 E(kin)=29.580 temperature=2.070 | | Etotal =30.658 grad(E)=0.160 E(BOND)=23.491 E(ANGL)=22.915 | | E(DIHE)=8.771 E(IMPR)=5.002 E(VDW )=23.811 E(ELEC)=48.772 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5178.624 E(kin)=5393.135 temperature=377.488 | | Etotal =-10571.759 grad(E)=30.371 E(BOND)=1837.495 E(ANGL)=1541.428 | | E(DIHE)=2277.493 E(IMPR)=298.764 E(VDW )=632.052 E(ELEC)=-17205.868 | | E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=36.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.681 E(kin)=56.396 temperature=3.947 | | Etotal =119.613 grad(E)=0.264 E(BOND)=29.930 E(ANGL)=44.187 | | E(DIHE)=9.613 E(IMPR)=29.122 E(VDW )=32.812 E(ELEC)=45.404 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5354.133 E(kin)=5392.354 temperature=377.433 | | Etotal =-10746.487 grad(E)=30.205 E(BOND)=1812.641 E(ANGL)=1483.234 | | E(DIHE)=2285.737 E(IMPR)=271.668 E(VDW )=674.197 E(ELEC)=-17323.982 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=43.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5318.198 E(kin)=5367.425 temperature=375.688 | | Etotal =-10685.623 grad(E)=30.208 E(BOND)=1824.910 E(ANGL)=1524.586 | | E(DIHE)=2277.573 E(IMPR)=279.139 E(VDW )=620.117 E(ELEC)=-17254.744 | | E(HARM)=0.000 E(CDIH)=10.557 E(NCS )=0.000 E(NOE )=32.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.384 E(kin)=30.395 temperature=2.127 | | Etotal =41.863 grad(E)=0.200 E(BOND)=25.635 E(ANGL)=20.854 | | E(DIHE)=6.846 E(IMPR)=11.993 E(VDW )=30.586 E(ELEC)=42.861 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5225.149 E(kin)=5384.565 temperature=376.888 | | Etotal =-10609.713 grad(E)=30.317 E(BOND)=1833.300 E(ANGL)=1535.814 | | E(DIHE)=2277.520 E(IMPR)=292.222 E(VDW )=628.074 E(ELEC)=-17222.160 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=35.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.022 E(kin)=50.746 temperature=3.552 | | Etotal =114.033 grad(E)=0.257 E(BOND)=29.179 E(ANGL)=38.855 | | E(DIHE)=8.788 E(IMPR)=26.437 E(VDW )=32.577 E(ELEC)=50.175 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5335.563 E(kin)=5423.684 temperature=379.626 | | Etotal =-10759.247 grad(E)=30.033 E(BOND)=1791.788 E(ANGL)=1524.980 | | E(DIHE)=2271.629 E(IMPR)=267.685 E(VDW )=626.998 E(ELEC)=-17285.225 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5325.459 E(kin)=5355.744 temperature=374.871 | | Etotal =-10681.203 grad(E)=30.173 E(BOND)=1816.277 E(ANGL)=1529.393 | | E(DIHE)=2290.797 E(IMPR)=282.068 E(VDW )=659.651 E(ELEC)=-17302.968 | | E(HARM)=0.000 E(CDIH)=8.870 E(NCS )=0.000 E(NOE )=34.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.521 E(kin)=29.849 temperature=2.089 | | Etotal =33.740 grad(E)=0.139 E(BOND)=26.531 E(ANGL)=31.421 | | E(DIHE)=11.779 E(IMPR)=7.955 E(VDW )=22.487 E(ELEC)=47.926 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5250.226 E(kin)=5377.359 temperature=376.384 | | Etotal =-10627.586 grad(E)=30.281 E(BOND)=1829.044 E(ANGL)=1534.209 | | E(DIHE)=2280.839 E(IMPR)=289.684 E(VDW )=635.968 E(ELEC)=-17242.362 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=35.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.043 E(kin)=48.061 temperature=3.364 | | Etotal =104.859 grad(E)=0.241 E(BOND)=29.477 E(ANGL)=37.240 | | E(DIHE)=11.210 E(IMPR)=23.651 E(VDW )=33.306 E(ELEC)=60.719 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=5.818 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.03272 0.01099 -0.03989 ang. mom. [amu A/ps] : 14536.42534 139074.58852 137608.50418 kin. ener. [Kcal/mol] : 0.79692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-5516.385 E(kin)=5114.711 temperature=358.000 | | Etotal =-10631.096 grad(E)=29.964 E(BOND)=1765.595 E(ANGL)=1572.251 | | E(DIHE)=2271.629 E(IMPR)=374.759 E(VDW )=626.998 E(ELEC)=-17285.225 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6008.582 E(kin)=5049.952 temperature=353.467 | | Etotal =-11058.534 grad(E)=29.311 E(BOND)=1712.916 E(ANGL)=1462.289 | | E(DIHE)=2279.240 E(IMPR)=268.405 E(VDW )=712.664 E(ELEC)=-17542.590 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=39.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5844.338 E(kin)=5060.245 temperature=354.188 | | Etotal =-10904.583 grad(E)=29.450 E(BOND)=1757.568 E(ANGL)=1481.816 | | E(DIHE)=2280.097 E(IMPR)=301.157 E(VDW )=652.983 E(ELEC)=-17421.497 | | E(HARM)=0.000 E(CDIH)=8.725 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.783 E(kin)=45.078 temperature=3.155 | | Etotal =106.464 grad(E)=0.265 E(BOND)=33.149 E(ANGL)=35.999 | | E(DIHE)=7.698 E(IMPR)=26.727 E(VDW )=26.794 E(ELEC)=69.652 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6089.944 E(kin)=5014.677 temperature=350.998 | | Etotal =-11104.621 grad(E)=29.213 E(BOND)=1757.440 E(ANGL)=1436.580 | | E(DIHE)=2278.219 E(IMPR)=277.337 E(VDW )=785.111 E(ELEC)=-17678.819 | | E(HARM)=0.000 E(CDIH)=10.005 E(NCS )=0.000 E(NOE )=29.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6118.912 E(kin)=5009.494 temperature=350.635 | | Etotal =-11128.407 grad(E)=29.052 E(BOND)=1734.865 E(ANGL)=1426.364 | | E(DIHE)=2280.434 E(IMPR)=280.593 E(VDW )=717.955 E(ELEC)=-17609.415 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=32.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.670 E(kin)=38.034 temperature=2.662 | | Etotal =42.378 grad(E)=0.146 E(BOND)=30.271 E(ANGL)=19.318 | | E(DIHE)=4.413 E(IMPR)=15.336 E(VDW )=28.532 E(ELEC)=29.243 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5981.625 E(kin)=5034.870 temperature=352.411 | | Etotal =-11016.495 grad(E)=29.251 E(BOND)=1746.216 E(ANGL)=1454.090 | | E(DIHE)=2280.266 E(IMPR)=290.875 E(VDW )=685.469 E(ELEC)=-17515.456 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=33.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.625 E(kin)=48.818 temperature=3.417 | | Etotal =138.165 grad(E)=0.292 E(BOND)=33.711 E(ANGL)=40.041 | | E(DIHE)=6.277 E(IMPR)=24.093 E(VDW )=42.677 E(ELEC)=108.081 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6188.120 E(kin)=5017.523 temperature=351.197 | | Etotal =-11205.643 grad(E)=28.921 E(BOND)=1731.570 E(ANGL)=1438.231 | | E(DIHE)=2283.479 E(IMPR)=258.652 E(VDW )=841.024 E(ELEC)=-17798.759 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=33.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6192.950 E(kin)=5012.318 temperature=350.833 | | Etotal =-11205.267 grad(E)=28.952 E(BOND)=1731.548 E(ANGL)=1431.796 | | E(DIHE)=2276.284 E(IMPR)=268.459 E(VDW )=787.982 E(ELEC)=-17745.481 | | E(HARM)=0.000 E(CDIH)=8.894 E(NCS )=0.000 E(NOE )=35.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.202 E(kin)=38.760 temperature=2.713 | | Etotal =45.322 grad(E)=0.207 E(BOND)=32.101 E(ANGL)=25.990 | | E(DIHE)=4.570 E(IMPR)=12.507 E(VDW )=32.644 E(ELEC)=36.101 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6052.067 E(kin)=5027.353 temperature=351.885 | | Etotal =-11079.419 grad(E)=29.151 E(BOND)=1741.327 E(ANGL)=1446.659 | | E(DIHE)=2278.938 E(IMPR)=283.403 E(VDW )=719.640 E(ELEC)=-17592.131 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=33.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.245 E(kin)=46.932 temperature=3.285 | | Etotal =146.048 grad(E)=0.302 E(BOND)=33.896 E(ANGL)=37.476 | | E(DIHE)=6.062 E(IMPR)=23.469 E(VDW )=62.488 E(ELEC)=141.352 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6262.648 E(kin)=5033.584 temperature=352.321 | | Etotal =-11296.232 grad(E)=28.655 E(BOND)=1692.041 E(ANGL)=1409.959 | | E(DIHE)=2279.833 E(IMPR)=273.782 E(VDW )=706.045 E(ELEC)=-17704.780 | | E(HARM)=0.000 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=38.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6236.520 E(kin)=5009.398 temperature=350.629 | | Etotal =-11245.918 grad(E)=28.944 E(BOND)=1729.826 E(ANGL)=1427.256 | | E(DIHE)=2276.413 E(IMPR)=271.838 E(VDW )=754.669 E(ELEC)=-17752.210 | | E(HARM)=0.000 E(CDIH)=11.443 E(NCS )=0.000 E(NOE )=34.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.877 E(kin)=28.529 temperature=1.997 | | Etotal =29.548 grad(E)=0.202 E(BOND)=30.226 E(ANGL)=19.341 | | E(DIHE)=5.771 E(IMPR)=7.668 E(VDW )=46.172 E(ELEC)=45.317 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6098.180 E(kin)=5022.864 temperature=351.571 | | Etotal =-11121.044 grad(E)=29.099 E(BOND)=1738.452 E(ANGL)=1441.808 | | E(DIHE)=2278.307 E(IMPR)=280.512 E(VDW )=728.397 E(ELEC)=-17632.151 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.204 E(kin)=43.771 temperature=3.064 | | Etotal =146.334 grad(E)=0.294 E(BOND)=33.390 E(ANGL)=34.892 | | E(DIHE)=6.090 E(IMPR)=21.281 E(VDW )=60.758 E(ELEC)=142.490 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.00554 -0.03187 -0.01653 ang. mom. [amu A/ps] : -7988.90933 66559.08880 -26515.80329 kin. ener. [Kcal/mol] : 0.37788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-6534.342 E(kin)=4634.575 temperature=324.393 | | Etotal =-11168.917 grad(E)=28.668 E(BOND)=1665.749 E(ANGL)=1454.052 | | E(DIHE)=2279.833 E(IMPR)=383.295 E(VDW )=706.045 E(ELEC)=-17704.780 | | E(HARM)=0.000 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=38.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6881.075 E(kin)=4656.681 temperature=325.940 | | Etotal =-11537.756 grad(E)=28.042 E(BOND)=1643.151 E(ANGL)=1384.891 | | E(DIHE)=2269.295 E(IMPR)=272.511 E(VDW )=723.834 E(ELEC)=-17872.070 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=32.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6750.089 E(kin)=4685.992 temperature=327.992 | | Etotal =-11436.081 grad(E)=28.297 E(BOND)=1665.554 E(ANGL)=1407.720 | | E(DIHE)=2286.932 E(IMPR)=281.648 E(VDW )=692.465 E(ELEC)=-17818.196 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=35.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.753 E(kin)=36.696 temperature=2.568 | | Etotal =101.523 grad(E)=0.264 E(BOND)=29.644 E(ANGL)=33.073 | | E(DIHE)=8.543 E(IMPR)=26.805 E(VDW )=12.925 E(ELEC)=39.194 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=4.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7011.320 E(kin)=4643.034 temperature=324.985 | | Etotal =-11654.353 grad(E)=28.094 E(BOND)=1668.391 E(ANGL)=1348.359 | | E(DIHE)=2262.819 E(IMPR)=269.036 E(VDW )=798.978 E(ELEC)=-18045.980 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=32.159 | | 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)=-6986.811 E(kin)=4659.287 temperature=326.123 | | Etotal =-11646.097 grad(E)=27.983 E(BOND)=1653.603 E(ANGL)=1364.593 | | E(DIHE)=2274.476 E(IMPR)=259.126 E(VDW )=763.412 E(ELEC)=-18004.260 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=33.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.616 E(kin)=38.466 temperature=2.692 | | Etotal =44.927 grad(E)=0.140 E(BOND)=24.227 E(ANGL)=20.830 | | E(DIHE)=5.235 E(IMPR)=9.137 E(VDW )=31.531 E(ELEC)=52.899 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6868.450 E(kin)=4672.639 temperature=327.057 | | Etotal =-11541.089 grad(E)=28.140 E(BOND)=1659.579 E(ANGL)=1386.157 | | E(DIHE)=2280.704 E(IMPR)=270.387 E(VDW )=727.939 E(ELEC)=-17911.228 | | E(HARM)=0.000 E(CDIH)=10.881 E(NCS )=0.000 E(NOE )=34.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.791 E(kin)=39.892 temperature=2.792 | | Etotal =131.108 grad(E)=0.263 E(BOND)=27.723 E(ANGL)=35.055 | | E(DIHE)=9.433 E(IMPR)=22.974 E(VDW )=42.884 E(ELEC)=104.030 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7112.394 E(kin)=4610.348 temperature=322.697 | | Etotal =-11722.741 grad(E)=27.673 E(BOND)=1619.664 E(ANGL)=1373.071 | | E(DIHE)=2279.977 E(IMPR)=253.584 E(VDW )=867.092 E(ELEC)=-18157.829 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=32.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7063.828 E(kin)=4654.378 temperature=325.779 | | Etotal =-11718.205 grad(E)=27.859 E(BOND)=1636.362 E(ANGL)=1352.425 | | E(DIHE)=2272.650 E(IMPR)=248.327 E(VDW )=828.048 E(ELEC)=-18101.368 | | E(HARM)=0.000 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=36.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.692 E(kin)=25.547 temperature=1.788 | | Etotal =42.859 grad(E)=0.157 E(BOND)=21.872 E(ANGL)=18.251 | | E(DIHE)=5.375 E(IMPR)=9.069 E(VDW )=16.816 E(ELEC)=44.430 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6933.576 E(kin)=4666.552 temperature=326.631 | | Etotal =-11600.128 grad(E)=28.046 E(BOND)=1651.840 E(ANGL)=1374.913 | | E(DIHE)=2278.019 E(IMPR)=263.034 E(VDW )=761.308 E(ELEC)=-17974.608 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=35.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.438 E(kin)=36.777 temperature=2.574 | | Etotal =137.996 grad(E)=0.268 E(BOND)=28.136 E(ANGL)=34.396 | | E(DIHE)=9.130 E(IMPR)=22.078 E(VDW )=59.560 E(ELEC)=126.122 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=3.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7143.809 E(kin)=4658.850 temperature=326.092 | | Etotal =-11802.659 grad(E)=27.729 E(BOND)=1644.551 E(ANGL)=1371.299 | | E(DIHE)=2252.866 E(IMPR)=273.922 E(VDW )=828.220 E(ELEC)=-18211.230 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=30.156 | | 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)=-7102.254 E(kin)=4649.139 temperature=325.412 | | Etotal =-11751.392 grad(E)=27.769 E(BOND)=1635.785 E(ANGL)=1367.288 | | E(DIHE)=2263.475 E(IMPR)=261.297 E(VDW )=839.793 E(ELEC)=-18158.964 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=30.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.054 E(kin)=32.747 temperature=2.292 | | Etotal =45.809 grad(E)=0.233 E(BOND)=27.460 E(ANGL)=19.421 | | E(DIHE)=7.161 E(IMPR)=11.465 E(VDW )=15.058 E(ELEC)=36.207 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6975.745 E(kin)=4662.199 temperature=326.327 | | Etotal =-11637.944 grad(E)=27.977 E(BOND)=1647.826 E(ANGL)=1373.007 | | E(DIHE)=2274.383 E(IMPR)=262.600 E(VDW )=780.930 E(ELEC)=-18020.697 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.375 E(kin)=36.597 temperature=2.562 | | Etotal =138.192 grad(E)=0.286 E(BOND)=28.820 E(ANGL)=31.504 | | E(DIHE)=10.724 E(IMPR)=19.975 E(VDW )=62.227 E(ELEC)=136.493 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.03398 0.03036 -0.00189 ang. mom. [amu A/ps] : 269.67649 64773.46982 4669.19914 kin. ener. [Kcal/mol] : 0.59565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-7310.845 E(kin)=4362.929 temperature=305.379 | | Etotal =-11673.774 grad(E)=27.816 E(BOND)=1618.081 E(ANGL)=1420.133 | | E(DIHE)=2252.866 E(IMPR)=380.443 E(VDW )=828.220 E(ELEC)=-18211.230 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=30.156 | | 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 597730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7818.863 E(kin)=4309.362 temperature=301.630 | | Etotal =-12128.225 grad(E)=26.717 E(BOND)=1570.939 E(ANGL)=1262.915 | | E(DIHE)=2275.685 E(IMPR)=259.602 E(VDW )=907.443 E(ELEC)=-18446.929 | | E(HARM)=0.000 E(CDIH)=9.365 E(NCS )=0.000 E(NOE )=32.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7636.722 E(kin)=4346.993 temperature=304.264 | | Etotal =-11983.715 grad(E)=27.003 E(BOND)=1586.417 E(ANGL)=1307.549 | | E(DIHE)=2269.755 E(IMPR)=274.328 E(VDW )=898.773 E(ELEC)=-18361.170 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=30.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.108 E(kin)=37.947 temperature=2.656 | | Etotal =121.347 grad(E)=0.265 E(BOND)=22.392 E(ANGL)=52.227 | | E(DIHE)=9.262 E(IMPR)=22.162 E(VDW )=26.117 E(ELEC)=68.229 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7953.467 E(kin)=4280.485 temperature=299.609 | | Etotal =-12233.952 grad(E)=26.362 E(BOND)=1559.960 E(ANGL)=1240.537 | | E(DIHE)=2282.227 E(IMPR)=244.111 E(VDW )=934.865 E(ELEC)=-18530.792 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=27.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7919.559 E(kin)=4301.563 temperature=301.084 | | Etotal =-12221.123 grad(E)=26.527 E(BOND)=1550.950 E(ANGL)=1240.649 | | E(DIHE)=2279.750 E(IMPR)=239.678 E(VDW )=905.649 E(ELEC)=-18474.724 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=28.533 | | 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)=44.241 E(kin)=32.689 temperature=2.288 | | Etotal =41.639 grad(E)=0.190 E(BOND)=27.175 E(ANGL)=21.964 | | E(DIHE)=7.623 E(IMPR)=8.428 E(VDW )=19.940 E(ELEC)=25.331 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=3.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7778.140 E(kin)=4324.278 temperature=302.674 | | Etotal =-12102.419 grad(E)=26.765 E(BOND)=1568.684 E(ANGL)=1274.099 | | E(DIHE)=2274.752 E(IMPR)=257.003 E(VDW )=902.211 E(ELEC)=-18417.947 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=29.601 | | 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)=179.149 E(kin)=42.074 temperature=2.945 | | Etotal =149.399 grad(E)=0.331 E(BOND)=30.568 E(ANGL)=52.192 | | E(DIHE)=9.844 E(IMPR)=24.109 E(VDW )=23.487 E(ELEC)=76.630 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7985.517 E(kin)=4292.898 temperature=300.478 | | Etotal =-12278.416 grad(E)=26.143 E(BOND)=1523.333 E(ANGL)=1198.067 | | E(DIHE)=2287.503 E(IMPR)=242.255 E(VDW )=970.382 E(ELEC)=-18543.117 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=36.051 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7971.452 E(kin)=4290.041 temperature=300.278 | | Etotal =-12261.492 grad(E)=26.450 E(BOND)=1551.855 E(ANGL)=1246.063 | | E(DIHE)=2287.487 E(IMPR)=249.550 E(VDW )=923.796 E(ELEC)=-18563.706 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=34.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.162 E(kin)=29.249 temperature=2.047 | | Etotal =36.671 grad(E)=0.143 E(BOND)=20.515 E(ANGL)=24.787 | | E(DIHE)=7.009 E(IMPR)=9.685 E(VDW )=23.275 E(ELEC)=24.803 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.241 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7842.577 E(kin)=4312.866 temperature=301.875 | | Etotal =-12155.443 grad(E)=26.660 E(BOND)=1563.074 E(ANGL)=1264.753 | | E(DIHE)=2278.997 E(IMPR)=254.518 E(VDW )=909.406 E(ELEC)=-18466.534 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=31.369 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.051 E(kin)=41.543 temperature=2.908 | | Etotal =144.746 grad(E)=0.319 E(BOND)=28.743 E(ANGL)=46.856 | | E(DIHE)=10.818 E(IMPR)=20.763 E(VDW )=25.532 E(ELEC)=94.027 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8018.052 E(kin)=4311.838 temperature=301.803 | | Etotal =-12329.890 grad(E)=26.730 E(BOND)=1557.382 E(ANGL)=1232.262 | | E(DIHE)=2283.225 E(IMPR)=256.327 E(VDW )=898.797 E(ELEC)=-18608.696 | | E(HARM)=0.000 E(CDIH)=18.079 E(NCS )=0.000 E(NOE )=32.734 | | 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)=-7972.866 E(kin)=4291.698 temperature=300.394 | | Etotal =-12264.564 grad(E)=26.484 E(BOND)=1549.828 E(ANGL)=1249.369 | | E(DIHE)=2287.534 E(IMPR)=242.448 E(VDW )=919.879 E(ELEC)=-18555.345 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=32.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.134 E(kin)=29.205 temperature=2.044 | | Etotal =37.163 grad(E)=0.237 E(BOND)=18.022 E(ANGL)=26.076 | | E(DIHE)=5.827 E(IMPR)=10.871 E(VDW )=18.995 E(ELEC)=30.795 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=5.077 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7875.150 E(kin)=4307.574 temperature=301.505 | | Etotal =-12182.723 grad(E)=26.616 E(BOND)=1559.763 E(ANGL)=1260.907 | | E(DIHE)=2281.132 E(IMPR)=251.501 E(VDW )=912.024 E(ELEC)=-18488.736 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=31.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.362 E(kin)=39.895 temperature=2.792 | | Etotal =135.246 grad(E)=0.311 E(BOND)=27.087 E(ANGL)=43.139 | | E(DIHE)=10.484 E(IMPR)=19.499 E(VDW )=24.488 E(ELEC)=91.361 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=4.604 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.00784 0.02826 0.05234 ang. mom. [amu A/ps] : 155992.82301 279628.99554 112229.44524 kin. ener. [Kcal/mol] : 1.03105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-8342.591 E(kin)=3886.414 temperature=272.026 | | Etotal =-12229.005 grad(E)=26.924 E(BOND)=1533.528 E(ANGL)=1274.609 | | E(DIHE)=2283.225 E(IMPR)=338.720 E(VDW )=898.797 E(ELEC)=-18608.696 | | E(HARM)=0.000 E(CDIH)=18.079 E(NCS )=0.000 E(NOE )=32.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8746.786 E(kin)=3985.215 temperature=278.942 | | Etotal =-12732.001 grad(E)=25.455 E(BOND)=1425.820 E(ANGL)=1141.347 | | E(DIHE)=2289.294 E(IMPR)=239.631 E(VDW )=928.743 E(ELEC)=-18797.489 | | E(HARM)=0.000 E(CDIH)=6.796 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8584.002 E(kin)=3979.706 temperature=278.556 | | Etotal =-12563.708 grad(E)=25.927 E(BOND)=1479.464 E(ANGL)=1199.345 | | E(DIHE)=2284.410 E(IMPR)=246.718 E(VDW )=920.044 E(ELEC)=-18733.070 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=31.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.060 E(kin)=31.979 temperature=2.238 | | Etotal =120.490 grad(E)=0.305 E(BOND)=24.610 E(ANGL)=34.757 | | E(DIHE)=6.370 E(IMPR)=22.264 E(VDW )=12.391 E(ELEC)=64.882 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=1.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8876.642 E(kin)=3944.929 temperature=276.122 | | Etotal =-12821.571 grad(E)=25.760 E(BOND)=1508.375 E(ANGL)=1125.566 | | E(DIHE)=2296.836 E(IMPR)=216.407 E(VDW )=1064.904 E(ELEC)=-19070.947 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=30.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8808.701 E(kin)=3944.451 temperature=276.088 | | Etotal =-12753.153 grad(E)=25.582 E(BOND)=1468.433 E(ANGL)=1151.369 | | E(DIHE)=2289.258 E(IMPR)=233.294 E(VDW )=1002.480 E(ELEC)=-18938.893 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=32.092 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.655 E(kin)=21.961 temperature=1.537 | | Etotal =37.629 grad(E)=0.201 E(BOND)=18.824 E(ANGL)=24.905 | | E(DIHE)=4.613 E(IMPR)=10.404 E(VDW )=51.276 E(ELEC)=88.392 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8696.352 E(kin)=3962.078 temperature=277.322 | | Etotal =-12658.430 grad(E)=25.754 E(BOND)=1473.948 E(ANGL)=1175.357 | | E(DIHE)=2286.834 E(IMPR)=240.006 E(VDW )=961.262 E(ELEC)=-18835.981 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=31.577 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.202 E(kin)=32.606 temperature=2.282 | | Etotal =130.151 grad(E)=0.311 E(BOND)=22.593 E(ANGL)=38.595 | | E(DIHE)=6.066 E(IMPR)=18.628 E(VDW )=55.590 E(ELEC)=128.850 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8950.524 E(kin)=3953.355 temperature=276.712 | | Etotal =-12903.879 grad(E)=25.466 E(BOND)=1515.756 E(ANGL)=1119.431 | | E(DIHE)=2275.986 E(IMPR)=229.861 E(VDW )=1017.823 E(ELEC)=-19102.581 | | E(HARM)=0.000 E(CDIH)=12.256 E(NCS )=0.000 E(NOE )=27.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8926.079 E(kin)=3938.191 temperature=275.650 | | Etotal =-12864.270 grad(E)=25.427 E(BOND)=1459.248 E(ANGL)=1137.923 | | E(DIHE)=2280.287 E(IMPR)=233.617 E(VDW )=1075.511 E(ELEC)=-19088.838 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=30.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.682 E(kin)=26.314 temperature=1.842 | | Etotal =27.530 grad(E)=0.165 E(BOND)=20.481 E(ANGL)=23.913 | | E(DIHE)=10.048 E(IMPR)=10.294 E(VDW )=33.806 E(ELEC)=22.934 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8772.927 E(kin)=3954.116 temperature=276.765 | | Etotal =-12727.043 grad(E)=25.645 E(BOND)=1469.048 E(ANGL)=1162.879 | | E(DIHE)=2284.652 E(IMPR)=237.876 E(VDW )=999.345 E(ELEC)=-18920.267 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=31.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.709 E(kin)=32.656 temperature=2.286 | | Etotal =144.779 grad(E)=0.312 E(BOND)=22.981 E(ANGL)=38.666 | | E(DIHE)=8.229 E(IMPR)=16.605 E(VDW )=73.087 E(ELEC)=159.536 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8978.752 E(kin)=3908.028 temperature=273.539 | | Etotal =-12886.780 grad(E)=25.240 E(BOND)=1425.211 E(ANGL)=1154.827 | | E(DIHE)=2267.671 E(IMPR)=244.269 E(VDW )=1013.033 E(ELEC)=-19035.359 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=35.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8992.014 E(kin)=3930.565 temperature=275.117 | | Etotal =-12922.578 grad(E)=25.310 E(BOND)=1451.876 E(ANGL)=1142.248 | | E(DIHE)=2270.498 E(IMPR)=249.570 E(VDW )=1022.364 E(ELEC)=-19099.902 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=31.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.597 E(kin)=21.543 temperature=1.508 | | Etotal =22.892 grad(E)=0.147 E(BOND)=22.951 E(ANGL)=20.553 | | E(DIHE)=6.893 E(IMPR)=13.855 E(VDW )=25.156 E(ELEC)=27.870 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8827.699 E(kin)=3948.228 temperature=276.353 | | Etotal =-12775.927 grad(E)=25.561 E(BOND)=1464.755 E(ANGL)=1157.721 | | E(DIHE)=2281.113 E(IMPR)=240.800 E(VDW )=1005.100 E(ELEC)=-18965.175 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=31.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.048 E(kin)=31.935 temperature=2.235 | | Etotal =151.726 grad(E)=0.315 E(BOND)=24.147 E(ANGL)=36.149 | | E(DIHE)=10.011 E(IMPR)=16.746 E(VDW )=65.298 E(ELEC)=159.164 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.01821 0.01666 -0.02446 ang. mom. [amu A/ps] : 53757.11838-234781.24073-168208.43292 kin. ener. [Kcal/mol] : 0.34573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-9219.261 E(kin)=3571.529 temperature=249.986 | | Etotal =-12790.791 grad(E)=25.579 E(BOND)=1405.945 E(ANGL)=1195.538 | | E(DIHE)=2267.671 E(IMPR)=318.813 E(VDW )=1013.033 E(ELEC)=-19035.359 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=35.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9605.038 E(kin)=3611.074 temperature=252.754 | | Etotal =-13216.112 grad(E)=24.878 E(BOND)=1432.740 E(ANGL)=1084.417 | | E(DIHE)=2262.631 E(IMPR)=226.520 E(VDW )=986.453 E(ELEC)=-19254.951 | | E(HARM)=0.000 E(CDIH)=14.025 E(NCS )=0.000 E(NOE )=32.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9415.310 E(kin)=3620.019 temperature=253.380 | | Etotal =-13035.328 grad(E)=25.186 E(BOND)=1425.876 E(ANGL)=1134.224 | | E(DIHE)=2271.957 E(IMPR)=248.071 E(VDW )=993.545 E(ELEC)=-19152.630 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=34.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.920 E(kin)=24.894 temperature=1.742 | | Etotal =118.694 grad(E)=0.240 E(BOND)=26.038 E(ANGL)=24.808 | | E(DIHE)=5.253 E(IMPR)=17.304 E(VDW )=8.767 E(ELEC)=73.048 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=3.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9757.701 E(kin)=3562.987 temperature=249.388 | | Etotal =-13320.688 grad(E)=24.445 E(BOND)=1408.133 E(ANGL)=1053.948 | | E(DIHE)=2288.389 E(IMPR)=232.517 E(VDW )=1112.831 E(ELEC)=-19452.582 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=28.268 | | 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)=-9709.864 E(kin)=3588.722 temperature=251.190 | | Etotal =-13298.587 grad(E)=24.696 E(BOND)=1398.373 E(ANGL)=1077.308 | | E(DIHE)=2277.756 E(IMPR)=217.564 E(VDW )=1078.847 E(ELEC)=-19389.555 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=32.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.230 E(kin)=26.493 temperature=1.854 | | Etotal =53.725 grad(E)=0.228 E(BOND)=30.283 E(ANGL)=19.971 | | E(DIHE)=9.555 E(IMPR)=8.091 E(VDW )=37.916 E(ELEC)=70.634 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=1.936 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9562.587 E(kin)=3604.370 temperature=252.285 | | Etotal =-13166.958 grad(E)=24.941 E(BOND)=1412.125 E(ANGL)=1105.766 | | E(DIHE)=2274.857 E(IMPR)=232.817 E(VDW )=1036.196 E(ELEC)=-19271.092 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=33.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.354 E(kin)=30.094 temperature=2.106 | | Etotal =160.666 grad(E)=0.338 E(BOND)=31.410 E(ANGL)=36.291 | | E(DIHE)=8.237 E(IMPR)=20.374 E(VDW )=50.758 E(ELEC)=138.549 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9725.618 E(kin)=3564.153 temperature=249.470 | | Etotal =-13289.771 grad(E)=24.599 E(BOND)=1417.168 E(ANGL)=1073.079 | | E(DIHE)=2287.729 E(IMPR)=216.888 E(VDW )=1136.851 E(ELEC)=-19457.854 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=30.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9730.581 E(kin)=3568.086 temperature=249.745 | | Etotal =-13298.667 grad(E)=24.663 E(BOND)=1393.890 E(ANGL)=1065.430 | | E(DIHE)=2281.480 E(IMPR)=219.937 E(VDW )=1101.738 E(ELEC)=-19405.273 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=36.007 | | 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)=19.683 E(kin)=24.966 temperature=1.747 | | Etotal =29.756 grad(E)=0.228 E(BOND)=22.867 E(ANGL)=20.217 | | E(DIHE)=5.900 E(IMPR)=7.757 E(VDW )=14.512 E(ELEC)=32.105 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9618.585 E(kin)=3592.276 temperature=251.438 | | Etotal =-13210.861 grad(E)=24.848 E(BOND)=1406.047 E(ANGL)=1092.321 | | E(DIHE)=2277.064 E(IMPR)=228.524 E(VDW )=1058.043 E(ELEC)=-19315.819 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=34.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.300 E(kin)=33.228 temperature=2.326 | | Etotal =146.148 grad(E)=0.333 E(BOND)=30.099 E(ANGL)=37.092 | | E(DIHE)=8.160 E(IMPR)=18.267 E(VDW )=52.368 E(ELEC)=130.927 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9693.485 E(kin)=3578.361 temperature=250.464 | | Etotal =-13271.846 grad(E)=24.717 E(BOND)=1423.469 E(ANGL)=1099.987 | | E(DIHE)=2290.489 E(IMPR)=207.163 E(VDW )=1064.055 E(ELEC)=-19398.176 | | E(HARM)=0.000 E(CDIH)=10.160 E(NCS )=0.000 E(NOE )=31.008 | | 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)=-9724.537 E(kin)=3568.246 temperature=249.756 | | Etotal =-13292.783 grad(E)=24.671 E(BOND)=1387.517 E(ANGL)=1081.853 | | E(DIHE)=2277.579 E(IMPR)=222.041 E(VDW )=1100.022 E(ELEC)=-19403.945 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=33.510 | | 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)=11.229 E(kin)=17.221 temperature=1.205 | | Etotal =21.844 grad(E)=0.123 E(BOND)=18.956 E(ANGL)=15.951 | | E(DIHE)=6.628 E(IMPR)=11.241 E(VDW )=18.528 E(ELEC)=26.811 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=4.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9645.073 E(kin)=3586.268 temperature=251.018 | | Etotal =-13231.341 grad(E)=24.804 E(BOND)=1401.414 E(ANGL)=1089.704 | | E(DIHE)=2277.193 E(IMPR)=226.903 E(VDW )=1068.538 E(ELEC)=-19337.851 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=34.265 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.783 E(kin)=31.788 temperature=2.225 | | Etotal =131.898 grad(E)=0.305 E(BOND)=28.873 E(ANGL)=33.407 | | E(DIHE)=7.808 E(IMPR)=17.021 E(VDW )=49.730 E(ELEC)=120.384 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.00666 0.00007 -0.00473 ang. mom. [amu A/ps] : 38147.10553 283512.04282-101052.61280 kin. ener. [Kcal/mol] : 0.01912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-9921.681 E(kin)=3269.793 temperature=228.866 | | Etotal =-13191.475 grad(E)=25.105 E(BOND)=1402.949 E(ANGL)=1139.280 | | E(DIHE)=2290.489 E(IMPR)=268.761 E(VDW )=1064.055 E(ELEC)=-19398.176 | | E(HARM)=0.000 E(CDIH)=10.160 E(NCS )=0.000 E(NOE )=31.008 | | 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 608427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10421.696 E(kin)=3257.472 temperature=228.004 | | Etotal =-13679.169 grad(E)=23.590 E(BOND)=1348.633 E(ANGL)=979.904 | | E(DIHE)=2297.791 E(IMPR)=216.846 E(VDW )=1095.175 E(ELEC)=-19662.067 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=35.272 | | 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)=-10247.658 E(kin)=3274.896 temperature=229.224 | | Etotal =-13522.554 grad(E)=24.074 E(BOND)=1332.143 E(ANGL)=1025.164 | | E(DIHE)=2286.043 E(IMPR)=228.527 E(VDW )=1078.045 E(ELEC)=-19516.124 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.033 E(kin)=36.772 temperature=2.574 | | Etotal =118.845 grad(E)=0.288 E(BOND)=24.196 E(ANGL)=37.994 | | E(DIHE)=7.145 E(IMPR)=10.576 E(VDW )=19.389 E(ELEC)=72.025 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=3.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10517.284 E(kin)=3229.795 temperature=226.067 | | Etotal =-13747.079 grad(E)=23.405 E(BOND)=1329.233 E(ANGL)=963.112 | | E(DIHE)=2300.080 E(IMPR)=211.383 E(VDW )=1107.320 E(ELEC)=-19692.693 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=29.859 | | 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)=-10480.205 E(kin)=3225.440 temperature=225.762 | | Etotal =-13705.645 grad(E)=23.656 E(BOND)=1312.744 E(ANGL)=987.231 | | E(DIHE)=2291.954 E(IMPR)=212.003 E(VDW )=1101.325 E(ELEC)=-19654.063 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=36.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.954 E(kin)=27.190 temperature=1.903 | | Etotal =32.536 grad(E)=0.158 E(BOND)=21.599 E(ANGL)=16.930 | | E(DIHE)=5.269 E(IMPR)=9.974 E(VDW )=15.423 E(ELEC)=16.209 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=4.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10363.931 E(kin)=3250.168 temperature=227.493 | | Etotal =-13614.100 grad(E)=23.865 E(BOND)=1322.444 E(ANGL)=1006.198 | | E(DIHE)=2288.998 E(IMPR)=220.265 E(VDW )=1089.685 E(ELEC)=-19585.094 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=36.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.993 E(kin)=40.709 temperature=2.849 | | Etotal =126.380 grad(E)=0.312 E(BOND)=24.901 E(ANGL)=34.997 | | E(DIHE)=6.938 E(IMPR)=13.188 E(VDW )=21.033 E(ELEC)=86.498 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10648.022 E(kin)=3205.746 temperature=224.383 | | Etotal =-13853.768 grad(E)=23.274 E(BOND)=1327.652 E(ANGL)=971.820 | | E(DIHE)=2278.677 E(IMPR)=199.607 E(VDW )=1172.195 E(ELEC)=-19846.178 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=33.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10589.952 E(kin)=3230.025 temperature=226.083 | | Etotal =-13819.976 grad(E)=23.451 E(BOND)=1308.211 E(ANGL)=980.970 | | E(DIHE)=2284.568 E(IMPR)=203.041 E(VDW )=1193.310 E(ELEC)=-19829.842 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=33.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.752 E(kin)=22.487 temperature=1.574 | | Etotal =45.085 grad(E)=0.149 E(BOND)=21.884 E(ANGL)=21.240 | | E(DIHE)=9.343 E(IMPR)=4.745 E(VDW )=37.477 E(ELEC)=48.513 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10439.272 E(kin)=3243.454 temperature=227.023 | | Etotal =-13682.725 grad(E)=23.727 E(BOND)=1317.699 E(ANGL)=997.788 | | E(DIHE)=2287.522 E(IMPR)=214.523 E(VDW )=1124.227 E(ELEC)=-19666.677 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=35.368 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.296 E(kin)=36.926 temperature=2.585 | | Etotal =144.030 grad(E)=0.332 E(BOND)=24.860 E(ANGL)=33.292 | | E(DIHE)=8.097 E(IMPR)=13.762 E(VDW )=56.119 E(ELEC)=138.145 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10631.046 E(kin)=3253.614 temperature=227.734 | | Etotal =-13884.660 grad(E)=23.505 E(BOND)=1325.101 E(ANGL)=954.218 | | E(DIHE)=2277.688 E(IMPR)=201.426 E(VDW )=1180.246 E(ELEC)=-19859.006 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10630.075 E(kin)=3214.523 temperature=224.998 | | Etotal =-13844.597 grad(E)=23.376 E(BOND)=1301.102 E(ANGL)=972.615 | | E(DIHE)=2278.041 E(IMPR)=206.768 E(VDW )=1177.585 E(ELEC)=-19820.989 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=31.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.018 E(kin)=21.322 temperature=1.492 | | Etotal =22.168 grad(E)=0.180 E(BOND)=18.322 E(ANGL)=16.862 | | E(DIHE)=5.556 E(IMPR)=6.457 E(VDW )=10.474 E(ELEC)=15.697 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=2.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10486.972 E(kin)=3236.221 temperature=226.517 | | Etotal =-13723.193 grad(E)=23.639 E(BOND)=1313.550 E(ANGL)=991.495 | | E(DIHE)=2285.151 E(IMPR)=212.585 E(VDW )=1137.566 E(ELEC)=-19705.255 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=34.455 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.366 E(kin)=35.962 temperature=2.517 | | Etotal =143.507 grad(E)=0.338 E(BOND)=24.476 E(ANGL)=31.956 | | E(DIHE)=8.587 E(IMPR)=12.796 E(VDW )=54.067 E(ELEC)=137.257 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.01902 0.01204 0.00041 ang. mom. [amu A/ps] : -31121.52494 -13766.69753 82346.06567 kin. ener. [Kcal/mol] : 0.14512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-10996.514 E(kin)=2857.228 temperature=199.989 | | Etotal =-13853.741 grad(E)=23.612 E(BOND)=1306.680 E(ANGL)=988.817 | | E(DIHE)=2277.688 E(IMPR)=216.167 E(VDW )=1180.246 E(ELEC)=-19859.006 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11330.441 E(kin)=2859.026 temperature=200.115 | | Etotal =-14189.467 grad(E)=22.543 E(BOND)=1270.136 E(ANGL)=905.732 | | E(DIHE)=2277.609 E(IMPR)=179.634 E(VDW )=1254.749 E(ELEC)=-20123.988 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=36.045 | | 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)=-11190.604 E(kin)=2897.979 temperature=202.842 | | Etotal =-14088.583 grad(E)=22.803 E(BOND)=1251.963 E(ANGL)=929.142 | | E(DIHE)=2281.773 E(IMPR)=196.934 E(VDW )=1186.389 E(ELEC)=-19973.580 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=31.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.693 E(kin)=22.474 temperature=1.573 | | Etotal =94.378 grad(E)=0.259 E(BOND)=22.984 E(ANGL)=26.766 | | E(DIHE)=5.802 E(IMPR)=8.723 E(VDW )=28.695 E(ELEC)=87.082 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=2.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11390.908 E(kin)=2877.399 temperature=201.401 | | Etotal =-14268.307 grad(E)=22.266 E(BOND)=1246.411 E(ANGL)=903.520 | | E(DIHE)=2273.186 E(IMPR)=201.854 E(VDW )=1197.478 E(ELEC)=-20130.726 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=33.045 | | 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)=-11362.158 E(kin)=2864.819 temperature=200.521 | | Etotal =-14226.977 grad(E)=22.477 E(BOND)=1241.901 E(ANGL)=903.907 | | E(DIHE)=2277.248 E(IMPR)=190.672 E(VDW )=1238.419 E(ELEC)=-20120.793 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=35.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.792 E(kin)=15.720 temperature=1.100 | | Etotal =27.740 grad(E)=0.151 E(BOND)=24.415 E(ANGL)=18.418 | | E(DIHE)=4.982 E(IMPR)=8.697 E(VDW )=17.257 E(ELEC)=20.974 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11276.381 E(kin)=2881.399 temperature=201.681 | | Etotal =-14157.780 grad(E)=22.640 E(BOND)=1246.932 E(ANGL)=916.524 | | E(DIHE)=2279.510 E(IMPR)=193.803 E(VDW )=1212.404 E(ELEC)=-20047.186 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=33.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.547 E(kin)=25.515 temperature=1.786 | | Etotal =98.115 grad(E)=0.268 E(BOND)=24.238 E(ANGL)=26.211 | | E(DIHE)=5.862 E(IMPR)=9.256 E(VDW )=35.177 E(ELEC)=97.106 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11460.874 E(kin)=2866.095 temperature=200.610 | | Etotal =-14326.969 grad(E)=22.233 E(BOND)=1277.336 E(ANGL)=883.208 | | E(DIHE)=2290.298 E(IMPR)=201.958 E(VDW )=1169.874 E(ELEC)=-20189.595 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=36.760 | | 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)=-11429.481 E(kin)=2866.097 temperature=200.610 | | Etotal =-14295.578 grad(E)=22.314 E(BOND)=1232.594 E(ANGL)=899.903 | | E(DIHE)=2280.241 E(IMPR)=198.500 E(VDW )=1186.846 E(ELEC)=-20135.024 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=33.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.918 E(kin)=17.773 temperature=1.244 | | Etotal =25.446 grad(E)=0.143 E(BOND)=25.428 E(ANGL)=14.858 | | E(DIHE)=4.920 E(IMPR)=8.036 E(VDW )=16.833 E(ELEC)=24.301 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11327.414 E(kin)=2876.298 temperature=201.324 | | Etotal =-14203.713 grad(E)=22.531 E(BOND)=1242.153 E(ANGL)=910.984 | | E(DIHE)=2279.754 E(IMPR)=195.369 E(VDW )=1203.885 E(ELEC)=-20076.466 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=33.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.752 E(kin)=24.317 temperature=1.702 | | Etotal =104.178 grad(E)=0.280 E(BOND)=25.552 E(ANGL)=24.351 | | E(DIHE)=5.576 E(IMPR)=9.140 E(VDW )=32.627 E(ELEC)=90.541 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=3.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11455.272 E(kin)=2870.460 temperature=200.915 | | Etotal =-14325.731 grad(E)=22.462 E(BOND)=1263.778 E(ANGL)=893.542 | | E(DIHE)=2283.419 E(IMPR)=192.213 E(VDW )=1219.828 E(ELEC)=-20217.612 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=32.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11477.563 E(kin)=2857.030 temperature=199.975 | | Etotal =-14334.593 grad(E)=22.221 E(BOND)=1220.578 E(ANGL)=893.831 | | E(DIHE)=2280.407 E(IMPR)=190.922 E(VDW )=1184.203 E(ELEC)=-20143.470 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.466 E(kin)=18.540 temperature=1.298 | | Etotal =22.034 grad(E)=0.183 E(BOND)=26.276 E(ANGL)=15.647 | | E(DIHE)=6.272 E(IMPR)=9.261 E(VDW )=23.858 E(ELEC)=34.286 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=2.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11364.951 E(kin)=2871.481 temperature=200.987 | | Etotal =-14236.433 grad(E)=22.454 E(BOND)=1236.759 E(ANGL)=906.696 | | E(DIHE)=2279.917 E(IMPR)=194.257 E(VDW )=1198.964 E(ELEC)=-20093.217 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=33.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.856 E(kin)=24.475 temperature=1.713 | | Etotal =107.112 grad(E)=0.292 E(BOND)=27.378 E(ANGL)=23.688 | | E(DIHE)=5.765 E(IMPR)=9.371 E(VDW )=31.833 E(ELEC)=85.346 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.993 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.00943 0.00817 0.01592 ang. mom. [amu A/ps] : -86094.07953 84529.21899 -55574.87517 kin. ener. [Kcal/mol] : 0.11714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-11855.942 E(kin)=2446.414 temperature=171.235 | | Etotal =-14302.356 grad(E)=22.520 E(BOND)=1246.821 E(ANGL)=925.986 | | E(DIHE)=2283.419 E(IMPR)=200.101 E(VDW )=1219.828 E(ELEC)=-20217.612 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=32.458 | | 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 618600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12204.418 E(kin)=2494.715 temperature=174.615 | | Etotal =-14699.133 grad(E)=21.199 E(BOND)=1196.325 E(ANGL)=833.298 | | E(DIHE)=2269.028 E(IMPR)=181.681 E(VDW )=1233.277 E(ELEC)=-20451.411 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=34.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12051.660 E(kin)=2543.447 temperature=178.026 | | Etotal =-14595.107 grad(E)=21.427 E(BOND)=1171.682 E(ANGL)=829.898 | | E(DIHE)=2281.631 E(IMPR)=188.788 E(VDW )=1208.896 E(ELEC)=-20312.433 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.006 E(kin)=34.678 temperature=2.427 | | Etotal =117.279 grad(E)=0.456 E(BOND)=33.800 E(ANGL)=29.297 | | E(DIHE)=4.745 E(IMPR)=7.213 E(VDW )=31.855 E(ELEC)=96.983 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=2.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12311.327 E(kin)=2515.762 temperature=176.089 | | Etotal =-14827.089 grad(E)=20.506 E(BOND)=1208.367 E(ANGL)=779.702 | | E(DIHE)=2258.731 E(IMPR)=163.050 E(VDW )=1278.117 E(ELEC)=-20558.131 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=35.479 | | 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)=-12261.007 E(kin)=2513.040 temperature=175.898 | | Etotal =-14774.047 grad(E)=21.006 E(BOND)=1155.524 E(ANGL)=803.943 | | E(DIHE)=2271.113 E(IMPR)=176.617 E(VDW )=1272.510 E(ELEC)=-20493.707 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=34.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.370 E(kin)=24.047 temperature=1.683 | | Etotal =39.366 grad(E)=0.404 E(BOND)=34.259 E(ANGL)=18.599 | | E(DIHE)=6.211 E(IMPR)=7.383 E(VDW )=24.550 E(ELEC)=46.215 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12156.334 E(kin)=2528.243 temperature=176.962 | | Etotal =-14684.577 grad(E)=21.216 E(BOND)=1163.603 E(ANGL)=816.920 | | E(DIHE)=2276.372 E(IMPR)=182.702 E(VDW )=1240.703 E(ELEC)=-20403.070 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.006 E(kin)=33.490 temperature=2.344 | | Etotal =125.128 grad(E)=0.479 E(BOND)=34.976 E(ANGL)=27.758 | | E(DIHE)=7.629 E(IMPR)=9.503 E(VDW )=42.666 E(ELEC)=118.262 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12320.622 E(kin)=2513.844 temperature=175.954 | | Etotal =-14834.466 grad(E)=20.288 E(BOND)=1180.499 E(ANGL)=776.336 | | E(DIHE)=2276.504 E(IMPR)=173.836 E(VDW )=1378.567 E(ELEC)=-20657.667 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=34.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12329.466 E(kin)=2501.096 temperature=175.062 | | Etotal =-14830.562 grad(E)=20.865 E(BOND)=1152.036 E(ANGL)=794.696 | | E(DIHE)=2263.991 E(IMPR)=169.040 E(VDW )=1333.491 E(ELEC)=-20581.249 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=31.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.498 E(kin)=26.564 temperature=1.859 | | Etotal =29.937 grad(E)=0.364 E(BOND)=29.670 E(ANGL)=16.755 | | E(DIHE)=4.088 E(IMPR)=6.158 E(VDW )=29.292 E(ELEC)=37.291 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12214.044 E(kin)=2519.194 temperature=176.329 | | Etotal =-14733.239 grad(E)=21.099 E(BOND)=1159.747 E(ANGL)=809.512 | | E(DIHE)=2272.245 E(IMPR)=178.148 E(VDW )=1271.632 E(ELEC)=-20462.463 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=32.271 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.421 E(kin)=33.863 temperature=2.370 | | Etotal =124.389 grad(E)=0.474 E(BOND)=33.745 E(ANGL)=26.777 | | E(DIHE)=8.856 E(IMPR)=10.692 E(VDW )=58.420 E(ELEC)=129.779 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=3.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12338.484 E(kin)=2516.648 temperature=176.151 | | Etotal =-14855.131 grad(E)=20.714 E(BOND)=1152.578 E(ANGL)=794.123 | | E(DIHE)=2276.944 E(IMPR)=175.271 E(VDW )=1442.061 E(ELEC)=-20725.406 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=24.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12318.115 E(kin)=2503.096 temperature=175.202 | | Etotal =-14821.211 grad(E)=20.888 E(BOND)=1153.795 E(ANGL)=797.069 | | E(DIHE)=2269.464 E(IMPR)=180.536 E(VDW )=1421.712 E(ELEC)=-20679.546 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=29.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.615 E(kin)=19.998 temperature=1.400 | | Etotal =24.885 grad(E)=0.330 E(BOND)=30.027 E(ANGL)=16.162 | | E(DIHE)=4.284 E(IMPR)=10.187 E(VDW )=17.554 E(ELEC)=33.586 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=2.610 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12240.062 E(kin)=2515.170 temperature=176.047 | | Etotal =-14755.232 grad(E)=21.047 E(BOND)=1158.259 E(ANGL)=806.401 | | E(DIHE)=2271.550 E(IMPR)=178.745 E(VDW )=1309.152 E(ELEC)=-20516.734 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=31.533 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.008 E(kin)=31.758 temperature=2.223 | | Etotal =114.936 grad(E)=0.452 E(BOND)=32.956 E(ANGL)=25.142 | | E(DIHE)=8.054 E(IMPR)=10.618 E(VDW )=82.825 E(ELEC)=147.478 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.00093 -0.00223 0.01544 ang. mom. [amu A/ps] : -91714.88404 56606.96240 -25904.41942 kin. ener. [Kcal/mol] : 0.06990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-12689.462 E(kin)=2135.881 temperature=149.499 | | Etotal =-14825.343 grad(E)=20.863 E(BOND)=1144.946 E(ANGL)=824.451 | | E(DIHE)=2276.944 E(IMPR)=182.364 E(VDW )=1442.061 E(ELEC)=-20725.406 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=24.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13069.899 E(kin)=2182.204 temperature=152.742 | | Etotal =-15252.103 grad(E)=19.146 E(BOND)=1075.668 E(ANGL)=706.127 | | E(DIHE)=2269.212 E(IMPR)=158.787 E(VDW )=1364.841 E(ELEC)=-20868.569 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=36.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12906.954 E(kin)=2189.806 temperature=153.274 | | Etotal =-15096.761 grad(E)=19.725 E(BOND)=1089.877 E(ANGL)=736.046 | | E(DIHE)=2270.190 E(IMPR)=167.554 E(VDW )=1385.982 E(ELEC)=-20781.765 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.383 E(kin)=20.005 temperature=1.400 | | Etotal =106.797 grad(E)=0.303 E(BOND)=31.087 E(ANGL)=27.754 | | E(DIHE)=6.534 E(IMPR)=6.750 E(VDW )=19.459 E(ELEC)=60.339 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13165.485 E(kin)=2147.123 temperature=150.286 | | Etotal =-15312.608 grad(E)=18.982 E(BOND)=1084.137 E(ANGL)=684.792 | | E(DIHE)=2266.490 E(IMPR)=155.677 E(VDW )=1365.652 E(ELEC)=-20907.969 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=33.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13118.061 E(kin)=2153.728 temperature=150.748 | | Etotal =-15271.789 grad(E)=19.269 E(BOND)=1069.668 E(ANGL)=702.688 | | E(DIHE)=2271.069 E(IMPR)=160.075 E(VDW )=1368.316 E(ELEC)=-20882.295 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=33.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.977 E(kin)=15.117 temperature=1.058 | | Etotal =32.336 grad(E)=0.186 E(BOND)=27.793 E(ANGL)=12.839 | | E(DIHE)=2.628 E(IMPR)=6.004 E(VDW )=16.951 E(ELEC)=28.348 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13012.508 E(kin)=2171.767 temperature=152.011 | | Etotal =-15184.275 grad(E)=19.497 E(BOND)=1079.772 E(ANGL)=719.367 | | E(DIHE)=2270.629 E(IMPR)=163.814 E(VDW )=1377.149 E(ELEC)=-20832.030 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=31.552 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.833 E(kin)=25.294 temperature=1.770 | | Etotal =117.832 grad(E)=0.339 E(BOND)=31.169 E(ANGL)=27.308 | | E(DIHE)=4.999 E(IMPR)=7.402 E(VDW )=20.273 E(ELEC)=68.911 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13155.627 E(kin)=2164.497 temperature=151.502 | | Etotal =-15320.124 grad(E)=19.002 E(BOND)=1069.147 E(ANGL)=703.229 | | E(DIHE)=2267.438 E(IMPR)=155.608 E(VDW )=1414.710 E(ELEC)=-20968.651 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=30.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13162.464 E(kin)=2142.448 temperature=149.959 | | Etotal =-15304.912 grad(E)=19.144 E(BOND)=1064.055 E(ANGL)=718.312 | | E(DIHE)=2265.593 E(IMPR)=156.501 E(VDW )=1404.097 E(ELEC)=-20951.384 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=33.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.655 E(kin)=16.621 temperature=1.163 | | Etotal =17.243 grad(E)=0.213 E(BOND)=25.996 E(ANGL)=12.933 | | E(DIHE)=3.280 E(IMPR)=5.634 E(VDW )=20.488 E(ELEC)=33.323 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=1.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13062.493 E(kin)=2161.994 temperature=151.327 | | Etotal =-15224.487 grad(E)=19.379 E(BOND)=1074.533 E(ANGL)=719.015 | | E(DIHE)=2268.951 E(IMPR)=161.377 E(VDW )=1386.132 E(ELEC)=-20871.814 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=32.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.561 E(kin)=26.639 temperature=1.865 | | Etotal =112.202 grad(E)=0.346 E(BOND)=30.460 E(ANGL)=23.519 | | E(DIHE)=5.088 E(IMPR)=7.681 E(VDW )=23.985 E(ELEC)=81.864 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13193.028 E(kin)=2143.929 temperature=150.062 | | Etotal =-15336.957 grad(E)=19.244 E(BOND)=1095.555 E(ANGL)=732.708 | | E(DIHE)=2265.799 E(IMPR)=160.758 E(VDW )=1397.763 E(ELEC)=-21023.471 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=30.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13174.283 E(kin)=2147.481 temperature=150.311 | | Etotal =-15321.764 grad(E)=19.125 E(BOND)=1062.557 E(ANGL)=701.854 | | E(DIHE)=2276.271 E(IMPR)=164.512 E(VDW )=1397.243 E(ELEC)=-20959.444 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=29.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.594 E(kin)=15.351 temperature=1.075 | | Etotal =19.665 grad(E)=0.181 E(BOND)=28.512 E(ANGL)=17.326 | | E(DIHE)=3.582 E(IMPR)=5.211 E(VDW )=13.488 E(ELEC)=26.164 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13090.441 E(kin)=2158.366 temperature=151.073 | | Etotal =-15248.806 grad(E)=19.316 E(BOND)=1071.539 E(ANGL)=714.725 | | E(DIHE)=2270.781 E(IMPR)=162.160 E(VDW )=1388.910 E(ELEC)=-20893.722 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=31.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.952 E(kin)=25.112 temperature=1.758 | | Etotal =106.363 grad(E)=0.332 E(BOND)=30.430 E(ANGL)=23.348 | | E(DIHE)=5.716 E(IMPR)=7.272 E(VDW )=22.363 E(ELEC)=81.469 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=3.221 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : 0.01068 0.00138 0.01823 ang. mom. [amu A/ps] : 41110.59293 70828.03331 -66517.88780 kin. ener. [Kcal/mol] : 0.12837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-13463.110 E(kin)=1839.009 temperature=128.720 | | Etotal =-15302.119 grad(E)=19.443 E(BOND)=1095.555 E(ANGL)=762.443 | | E(DIHE)=2265.799 E(IMPR)=165.860 E(VDW )=1397.763 E(ELEC)=-21023.471 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=30.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13890.662 E(kin)=1780.321 temperature=124.612 | | Etotal =-15670.983 grad(E)=18.156 E(BOND)=1028.760 E(ANGL)=632.690 | | E(DIHE)=2267.911 E(IMPR)=161.220 E(VDW )=1460.880 E(ELEC)=-21256.880 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=28.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13736.990 E(kin)=1837.088 temperature=128.585 | | Etotal =-15574.078 grad(E)=18.130 E(BOND)=1009.340 E(ANGL)=660.222 | | E(DIHE)=2274.559 E(IMPR)=157.686 E(VDW )=1384.619 E(ELEC)=-21094.527 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=28.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.193 E(kin)=28.836 temperature=2.018 | | Etotal =102.755 grad(E)=0.379 E(BOND)=25.532 E(ANGL)=22.413 | | E(DIHE)=4.587 E(IMPR)=3.988 E(VDW )=31.906 E(ELEC)=79.265 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13948.371 E(kin)=1783.526 temperature=124.836 | | Etotal =-15731.897 grad(E)=17.526 E(BOND)=1011.484 E(ANGL)=620.797 | | E(DIHE)=2269.877 E(IMPR)=149.689 E(VDW )=1484.042 E(ELEC)=-21303.068 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=28.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13922.042 E(kin)=1792.238 temperature=125.446 | | Etotal =-15714.280 grad(E)=17.693 E(BOND)=994.476 E(ANGL)=642.903 | | E(DIHE)=2267.059 E(IMPR)=148.047 E(VDW )=1484.402 E(ELEC)=-21286.352 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=31.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.858 E(kin)=16.491 temperature=1.154 | | Etotal =23.226 grad(E)=0.296 E(BOND)=20.167 E(ANGL)=13.903 | | E(DIHE)=3.862 E(IMPR)=4.914 E(VDW )=10.474 E(ELEC)=22.569 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=1.222 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13829.516 E(kin)=1814.663 temperature=127.016 | | Etotal =-15644.179 grad(E)=17.912 E(BOND)=1001.908 E(ANGL)=651.563 | | E(DIHE)=2270.809 E(IMPR)=152.867 E(VDW )=1434.511 E(ELEC)=-21190.439 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=29.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.095 E(kin)=32.475 temperature=2.273 | | Etotal =102.290 grad(E)=0.404 E(BOND)=24.177 E(ANGL)=20.562 | | E(DIHE)=5.660 E(IMPR)=6.577 E(VDW )=55.254 E(ELEC)=112.229 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=2.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13980.177 E(kin)=1781.727 temperature=124.710 | | Etotal =-15761.904 grad(E)=17.548 E(BOND)=1007.055 E(ANGL)=612.815 | | E(DIHE)=2269.112 E(IMPR)=154.735 E(VDW )=1545.278 E(ELEC)=-21385.909 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=30.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13965.550 E(kin)=1789.938 temperature=125.285 | | Etotal =-15755.489 grad(E)=17.621 E(BOND)=991.782 E(ANGL)=625.206 | | E(DIHE)=2269.539 E(IMPR)=146.713 E(VDW )=1509.527 E(ELEC)=-21333.307 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=30.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.649 E(kin)=12.988 temperature=0.909 | | Etotal =14.418 grad(E)=0.191 E(BOND)=18.385 E(ANGL)=13.276 | | E(DIHE)=2.836 E(IMPR)=5.181 E(VDW )=16.362 E(ELEC)=28.400 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=1.451 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13874.861 E(kin)=1806.421 temperature=126.439 | | Etotal =-15681.282 grad(E)=17.815 E(BOND)=998.533 E(ANGL)=642.777 | | E(DIHE)=2270.386 E(IMPR)=150.815 E(VDW )=1459.516 E(ELEC)=-21238.062 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=29.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.481 E(kin)=29.919 temperature=2.094 | | Etotal =98.985 grad(E)=0.374 E(BOND)=22.916 E(ANGL)=22.249 | | E(DIHE)=4.940 E(IMPR)=6.797 E(VDW )=58.096 E(ELEC)=114.898 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=2.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13967.021 E(kin)=1803.890 temperature=126.262 | | Etotal =-15770.911 grad(E)=17.518 E(BOND)=994.803 E(ANGL)=635.021 | | E(DIHE)=2272.885 E(IMPR)=140.257 E(VDW )=1508.200 E(ELEC)=-21355.849 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=30.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13980.059 E(kin)=1784.737 temperature=124.921 | | Etotal =-15764.796 grad(E)=17.584 E(BOND)=992.522 E(ANGL)=623.875 | | E(DIHE)=2268.865 E(IMPR)=150.448 E(VDW )=1531.781 E(ELEC)=-21364.489 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=27.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.468 E(kin)=11.786 temperature=0.825 | | Etotal =14.331 grad(E)=0.135 E(BOND)=19.215 E(ANGL)=11.289 | | E(DIHE)=4.461 E(IMPR)=7.016 E(VDW )=13.397 E(ELEC)=30.049 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13901.160 E(kin)=1801.000 temperature=126.059 | | Etotal =-15702.161 grad(E)=17.757 E(BOND)=997.030 E(ANGL)=638.052 | | E(DIHE)=2270.006 E(IMPR)=150.723 E(VDW )=1477.582 E(ELEC)=-21269.669 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=29.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.312 E(kin)=28.183 temperature=1.973 | | Etotal =93.315 grad(E)=0.346 E(BOND)=22.202 E(ANGL)=21.682 | | E(DIHE)=4.869 E(IMPR)=6.854 E(VDW )=59.627 E(ELEC)=114.560 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.00496 -0.01557 0.00117 ang. mom. [amu A/ps] : 43123.41034 1953.54838 -43894.52959 kin. ener. [Kcal/mol] : 0.07686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-14314.476 E(kin)=1433.305 temperature=100.323 | | Etotal =-15747.781 grad(E)=17.635 E(BOND)=994.803 E(ANGL)=658.152 | | E(DIHE)=2272.885 E(IMPR)=140.257 E(VDW )=1508.200 E(ELEC)=-21355.849 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=30.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14693.894 E(kin)=1446.286 temperature=101.232 | | Etotal =-16140.179 grad(E)=16.151 E(BOND)=941.705 E(ANGL)=562.942 | | E(DIHE)=2261.619 E(IMPR)=127.482 E(VDW )=1564.473 E(ELEC)=-21626.049 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14542.180 E(kin)=1475.229 temperature=103.257 | | Etotal =-16017.408 grad(E)=16.430 E(BOND)=929.422 E(ANGL)=568.768 | | E(DIHE)=2270.383 E(IMPR)=132.950 E(VDW )=1510.930 E(ELEC)=-21461.617 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=26.814 | | 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)=113.312 E(kin)=22.183 temperature=1.553 | | Etotal =97.755 grad(E)=0.348 E(BOND)=26.419 E(ANGL)=20.838 | | E(DIHE)=4.996 E(IMPR)=4.898 E(VDW )=25.774 E(ELEC)=81.313 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=1.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14756.474 E(kin)=1433.894 temperature=100.364 | | Etotal =-16190.368 grad(E)=15.777 E(BOND)=950.166 E(ANGL)=541.763 | | E(DIHE)=2265.052 E(IMPR)=136.879 E(VDW )=1598.154 E(ELEC)=-21722.053 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=32.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14730.004 E(kin)=1435.776 temperature=100.496 | | Etotal =-16165.779 grad(E)=15.919 E(BOND)=915.135 E(ANGL)=546.906 | | E(DIHE)=2263.603 E(IMPR)=129.324 E(VDW )=1603.053 E(ELEC)=-21657.407 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=29.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.750 E(kin)=12.384 temperature=0.867 | | Etotal =16.318 grad(E)=0.174 E(BOND)=19.921 E(ANGL)=10.603 | | E(DIHE)=2.743 E(IMPR)=5.235 E(VDW )=18.320 E(ELEC)=32.852 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=2.401 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14636.092 E(kin)=1455.502 temperature=101.877 | | Etotal =-16091.594 grad(E)=16.174 E(BOND)=922.279 E(ANGL)=557.837 | | E(DIHE)=2266.993 E(IMPR)=131.137 E(VDW )=1556.991 E(ELEC)=-21559.512 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=28.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.776 E(kin)=26.680 temperature=1.867 | | Etotal =102.052 grad(E)=0.376 E(BOND)=24.463 E(ANGL)=19.820 | | E(DIHE)=5.266 E(IMPR)=5.384 E(VDW )=51.202 E(ELEC)=115.883 | | E(HARM)=0.000 E(CDIH)=1.370 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 | ------------------------------------------------------------------------------- NBONDS: found 630324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14782.573 E(kin)=1431.186 temperature=100.175 | | Etotal =-16213.759 grad(E)=15.816 E(BOND)=927.608 E(ANGL)=535.441 | | E(DIHE)=2260.740 E(IMPR)=130.254 E(VDW )=1576.244 E(ELEC)=-21680.317 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=31.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14786.789 E(kin)=1431.789 temperature=100.217 | | Etotal =-16218.578 grad(E)=15.757 E(BOND)=907.717 E(ANGL)=548.815 | | E(DIHE)=2259.482 E(IMPR)=131.183 E(VDW )=1599.627 E(ELEC)=-21700.733 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=31.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.540 E(kin)=12.604 temperature=0.882 | | Etotal =13.290 grad(E)=0.145 E(BOND)=19.803 E(ANGL)=12.051 | | E(DIHE)=2.349 E(IMPR)=4.493 E(VDW )=9.186 E(ELEC)=27.772 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=1.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14686.324 E(kin)=1447.598 temperature=101.323 | | Etotal =-16133.922 grad(E)=16.035 E(BOND)=917.425 E(ANGL)=554.829 | | E(DIHE)=2264.489 E(IMPR)=131.152 E(VDW )=1571.203 E(ELEC)=-21606.586 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=29.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.745 E(kin)=25.544 temperature=1.788 | | Etotal =102.885 grad(E)=0.374 E(BOND)=24.016 E(ANGL)=18.121 | | E(DIHE)=5.733 E(IMPR)=5.104 E(VDW )=46.689 E(ELEC)=116.797 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14787.947 E(kin)=1422.173 temperature=99.544 | | Etotal =-16210.119 grad(E)=15.882 E(BOND)=932.387 E(ANGL)=563.475 | | E(DIHE)=2257.001 E(IMPR)=131.285 E(VDW )=1531.977 E(ELEC)=-21655.804 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=27.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14789.451 E(kin)=1429.500 temperature=100.057 | | Etotal =-16218.951 grad(E)=15.730 E(BOND)=903.173 E(ANGL)=553.276 | | E(DIHE)=2260.781 E(IMPR)=134.465 E(VDW )=1527.684 E(ELEC)=-21632.242 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=28.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.026 E(kin)=9.038 temperature=0.633 | | Etotal =9.534 grad(E)=0.189 E(BOND)=22.651 E(ANGL)=11.058 | | E(DIHE)=3.848 E(IMPR)=4.688 E(VDW )=22.448 E(ELEC)=30.983 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14712.106 E(kin)=1443.073 temperature=101.007 | | Etotal =-16155.179 grad(E)=15.959 E(BOND)=913.862 E(ANGL)=554.441 | | E(DIHE)=2263.562 E(IMPR)=131.980 E(VDW )=1560.323 E(ELEC)=-21613.000 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=29.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.107 E(kin)=23.900 temperature=1.673 | | Etotal =96.526 grad(E)=0.362 E(BOND)=24.473 E(ANGL)=16.653 | | E(DIHE)=5.561 E(IMPR)=5.205 E(VDW )=46.000 E(ELEC)=102.930 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.00773 -0.00731 -0.00597 ang. mom. [amu A/ps] : -65157.98211 35361.72058 52892.42810 kin. ener. [Kcal/mol] : 0.04267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-15157.741 E(kin)=1052.378 temperature=73.660 | | Etotal =-16210.119 grad(E)=15.882 E(BOND)=932.387 E(ANGL)=563.475 | | E(DIHE)=2257.001 E(IMPR)=131.285 E(VDW )=1531.977 E(ELEC)=-21655.804 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=27.267 | | 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 631748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15517.863 E(kin)=1073.344 temperature=75.128 | | Etotal =-16591.207 grad(E)=13.966 E(BOND)=853.109 E(ANGL)=461.680 | | E(DIHE)=2253.640 E(IMPR)=115.496 E(VDW )=1599.444 E(ELEC)=-21908.967 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=30.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15378.070 E(kin)=1115.569 temperature=78.083 | | Etotal =-16493.639 grad(E)=14.300 E(BOND)=842.036 E(ANGL)=496.860 | | E(DIHE)=2255.637 E(IMPR)=121.198 E(VDW )=1525.657 E(ELEC)=-21766.671 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=27.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.985 E(kin)=26.553 temperature=1.859 | | Etotal =98.424 grad(E)=0.491 E(BOND)=28.569 E(ANGL)=22.921 | | E(DIHE)=2.370 E(IMPR)=3.885 E(VDW )=25.864 E(ELEC)=86.137 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=2.817 | | 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 631943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15564.007 E(kin)=1079.195 temperature=75.537 | | Etotal =-16643.201 grad(E)=13.505 E(BOND)=857.588 E(ANGL)=451.976 | | E(DIHE)=2259.061 E(IMPR)=112.511 E(VDW )=1651.911 E(ELEC)=-22012.908 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=33.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15539.441 E(kin)=1076.896 temperature=75.376 | | Etotal =-16616.337 grad(E)=13.828 E(BOND)=826.267 E(ANGL)=477.045 | | E(DIHE)=2254.945 E(IMPR)=113.159 E(VDW )=1656.404 E(ELEC)=-21977.239 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=29.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.587 E(kin)=13.059 temperature=0.914 | | Etotal =20.018 grad(E)=0.291 E(BOND)=22.554 E(ANGL)=10.685 | | E(DIHE)=2.912 E(IMPR)=3.191 E(VDW )=19.635 E(ELEC)=39.452 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=1.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15458.755 E(kin)=1096.233 temperature=76.730 | | Etotal =-16554.988 grad(E)=14.064 E(BOND)=834.151 E(ANGL)=486.953 | | E(DIHE)=2255.291 E(IMPR)=117.179 E(VDW )=1591.030 E(ELEC)=-21871.955 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=28.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.511 E(kin)=28.490 temperature=1.994 | | Etotal =93.849 grad(E)=0.467 E(BOND)=26.918 E(ANGL)=20.443 | | E(DIHE)=2.677 E(IMPR)=5.366 E(VDW )=69.289 E(ELEC)=124.791 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15569.446 E(kin)=1080.469 temperature=75.626 | | Etotal =-16649.915 grad(E)=13.449 E(BOND)=828.813 E(ANGL)=467.931 | | E(DIHE)=2253.316 E(IMPR)=115.723 E(VDW )=1649.465 E(ELEC)=-21997.713 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=29.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15575.504 E(kin)=1072.218 temperature=75.049 | | Etotal =-16647.722 grad(E)=13.710 E(BOND)=823.803 E(ANGL)=467.024 | | E(DIHE)=2254.931 E(IMPR)=110.931 E(VDW )=1659.948 E(ELEC)=-21997.826 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=29.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.476 E(kin)=11.822 temperature=0.827 | | Etotal =12.422 grad(E)=0.198 E(BOND)=21.607 E(ANGL)=10.574 | | E(DIHE)=2.103 E(IMPR)=3.582 E(VDW )=6.966 E(ELEC)=22.269 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=1.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15497.672 E(kin)=1088.228 temperature=76.170 | | Etotal =-16585.899 grad(E)=13.946 E(BOND)=830.702 E(ANGL)=480.310 | | E(DIHE)=2255.171 E(IMPR)=115.096 E(VDW )=1614.003 E(ELEC)=-21913.912 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=28.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.558 E(kin)=26.756 temperature=1.873 | | Etotal =88.511 grad(E)=0.432 E(BOND)=25.739 E(ANGL)=20.103 | | E(DIHE)=2.506 E(IMPR)=5.670 E(VDW )=65.363 E(ELEC)=118.608 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15568.967 E(kin)=1070.112 temperature=74.902 | | Etotal =-16639.079 grad(E)=13.898 E(BOND)=834.935 E(ANGL)=481.185 | | E(DIHE)=2248.009 E(IMPR)=111.342 E(VDW )=1591.663 E(ELEC)=-21938.196 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=27.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15564.991 E(kin)=1071.758 temperature=75.017 | | Etotal =-16636.749 grad(E)=13.741 E(BOND)=819.151 E(ANGL)=469.682 | | E(DIHE)=2251.930 E(IMPR)=111.999 E(VDW )=1597.536 E(ELEC)=-21920.716 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=29.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.175 E(kin)=8.490 temperature=0.594 | | Etotal =8.757 grad(E)=0.148 E(BOND)=20.782 E(ANGL)=8.697 | | E(DIHE)=4.621 E(IMPR)=4.518 E(VDW )=22.238 E(ELEC)=27.216 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=1.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15514.502 E(kin)=1084.110 temperature=75.881 | | Etotal =-16598.612 grad(E)=13.895 E(BOND)=827.814 E(ANGL)=477.653 | | E(DIHE)=2254.360 E(IMPR)=114.322 E(VDW )=1609.886 E(ELEC)=-21915.613 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=29.070 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.442 E(kin)=24.613 temperature=1.723 | | Etotal =79.873 grad(E)=0.391 E(BOND)=25.097 E(ANGL)=18.525 | | E(DIHE)=3.467 E(IMPR)=5.569 E(VDW )=58.126 E(ELEC)=103.657 | | E(HARM)=0.000 E(CDIH)=1.058 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.00353 -0.00386 0.01011 ang. mom. [amu A/ps] : 17414.11822 2403.59363 58337.31678 kin. ener. [Kcal/mol] : 0.03710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-15925.784 E(kin)=713.295 temperature=49.926 | | Etotal =-16639.079 grad(E)=13.898 E(BOND)=834.935 E(ANGL)=481.185 | | E(DIHE)=2248.009 E(IMPR)=111.342 E(VDW )=1591.663 E(ELEC)=-21938.196 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=27.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16295.000 E(kin)=734.565 temperature=51.415 | | Etotal =-17029.565 grad(E)=11.272 E(BOND)=756.706 E(ANGL)=397.292 | | E(DIHE)=2245.079 E(IMPR)=100.106 E(VDW )=1654.666 E(ELEC)=-22211.901 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=25.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16159.917 E(kin)=759.453 temperature=53.157 | | Etotal =-16919.370 grad(E)=11.864 E(BOND)=751.828 E(ANGL)=410.166 | | E(DIHE)=2246.736 E(IMPR)=101.249 E(VDW )=1579.965 E(ELEC)=-22039.169 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=25.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.659 E(kin)=26.586 temperature=1.861 | | Etotal =90.967 grad(E)=0.558 E(BOND)=17.451 E(ANGL)=17.616 | | E(DIHE)=2.765 E(IMPR)=4.265 E(VDW )=30.716 E(ELEC)=85.278 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16343.951 E(kin)=716.310 temperature=50.138 | | Etotal =-17060.262 grad(E)=10.947 E(BOND)=761.814 E(ANGL)=375.143 | | E(DIHE)=2251.680 E(IMPR)=98.054 E(VDW )=1742.723 E(ELEC)=-22323.190 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=31.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16326.376 E(kin)=719.626 temperature=50.370 | | Etotal =-17046.002 grad(E)=11.249 E(BOND)=742.302 E(ANGL)=391.055 | | E(DIHE)=2249.078 E(IMPR)=95.351 E(VDW )=1717.628 E(ELEC)=-22272.801 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=28.097 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.121 E(kin)=11.178 temperature=0.782 | | Etotal =13.401 grad(E)=0.267 E(BOND)=15.130 E(ANGL)=9.066 | | E(DIHE)=2.212 E(IMPR)=3.260 E(VDW )=28.878 E(ELEC)=39.027 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.550 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16243.147 E(kin)=739.540 temperature=51.763 | | Etotal =-16982.686 grad(E)=11.557 E(BOND)=747.065 E(ANGL)=400.610 | | E(DIHE)=2247.907 E(IMPR)=98.300 E(VDW )=1648.797 E(ELEC)=-22155.985 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=27.029 | | 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)=114.506 E(kin)=28.503 temperature=1.995 | | Etotal =90.753 grad(E)=0.534 E(BOND)=17.012 E(ANGL)=16.958 | | E(DIHE)=2.764 E(IMPR)=4.807 E(VDW )=75.010 E(ELEC)=134.327 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16349.713 E(kin)=723.098 temperature=50.613 | | Etotal =-17072.811 grad(E)=11.102 E(BOND)=736.687 E(ANGL)=378.985 | | E(DIHE)=2252.073 E(IMPR)=101.306 E(VDW )=1682.953 E(ELEC)=-22254.677 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=26.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16350.801 E(kin)=715.449 temperature=50.077 | | Etotal =-17066.250 grad(E)=11.156 E(BOND)=737.239 E(ANGL)=391.750 | | E(DIHE)=2251.417 E(IMPR)=98.345 E(VDW )=1721.235 E(ELEC)=-22296.502 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=26.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.027 E(kin)=6.348 temperature=0.444 | | Etotal =6.642 grad(E)=0.141 E(BOND)=13.506 E(ANGL)=7.164 | | E(DIHE)=1.075 E(IMPR)=2.947 E(VDW )=12.332 E(ELEC)=18.870 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16279.031 E(kin)=731.509 temperature=51.201 | | Etotal =-17010.541 grad(E)=11.423 E(BOND)=743.790 E(ANGL)=397.657 | | E(DIHE)=2249.077 E(IMPR)=98.315 E(VDW )=1672.943 E(ELEC)=-22202.824 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=27.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.405 E(kin)=26.154 temperature=1.831 | | Etotal =84.007 grad(E)=0.482 E(BOND)=16.589 E(ANGL)=15.042 | | E(DIHE)=2.866 E(IMPR)=4.278 E(VDW )=70.482 E(ELEC)=128.591 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=1.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16332.002 E(kin)=707.911 temperature=49.550 | | Etotal =-17039.913 grad(E)=11.257 E(BOND)=748.631 E(ANGL)=407.480 | | E(DIHE)=2243.970 E(IMPR)=101.917 E(VDW )=1627.829 E(ELEC)=-22198.747 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=26.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16345.265 E(kin)=711.895 temperature=49.828 | | Etotal =-17057.159 grad(E)=11.164 E(BOND)=734.939 E(ANGL)=393.447 | | E(DIHE)=2247.563 E(IMPR)=101.648 E(VDW )=1619.796 E(ELEC)=-22183.360 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.466 E(kin)=3.967 temperature=0.278 | | Etotal =9.402 grad(E)=0.073 E(BOND)=13.921 E(ANGL)=7.698 | | E(DIHE)=3.306 E(IMPR)=2.174 E(VDW )=18.961 E(ELEC)=27.445 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16295.590 E(kin)=726.606 temperature=50.858 | | Etotal =-17022.195 grad(E)=11.358 E(BOND)=741.577 E(ANGL)=396.604 | | E(DIHE)=2248.699 E(IMPR)=99.148 E(VDW )=1659.656 E(ELEC)=-22197.958 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=26.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.581 E(kin)=24.271 temperature=1.699 | | Etotal =75.647 grad(E)=0.434 E(BOND)=16.417 E(ANGL)=13.705 | | E(DIHE)=3.054 E(IMPR)=4.122 E(VDW )=65.919 E(ELEC)=112.521 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.809 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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 4793 SELRPN: 779 atoms have been selected out of 4793 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 4793 SELRPN: 779 atoms have been selected out of 4793 SELRPN: 779 atoms have been selected out of 4793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 SELRPN: 4793 atoms have been selected out of 4793 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 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 SELRPN: 11 atoms have been selected out of 4793 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 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 SELRPN: 9 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 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 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 SELRPN: 6 atoms have been selected out of 4793 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 96 atoms have been selected out of 4793 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 SELRPN: 101 atoms have been selected out of 4793 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4793 atoms have been selected out of 4793 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= 14379 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 velocity [A/ps] : -0.00125 0.00259 -0.01553 ang. mom. [amu A/ps] : 26905.09296 -7119.12399 -17797.80888 kin. ener. [Kcal/mol] : 0.07147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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)=-16681.618 E(kin)=358.295 temperature=25.079 | | Etotal =-17039.913 grad(E)=11.257 E(BOND)=748.631 E(ANGL)=407.480 | | E(DIHE)=2243.970 E(IMPR)=101.917 E(VDW )=1627.829 E(ELEC)=-22198.747 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=26.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17064.112 E(kin)=372.463 temperature=26.070 | | Etotal =-17436.575 grad(E)=7.874 E(BOND)=666.955 E(ANGL)=316.255 | | E(DIHE)=2243.242 E(IMPR)=81.834 E(VDW )=1704.254 E(ELEC)=-22476.855 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=24.765 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16924.239 E(kin)=403.792 temperature=28.263 | | Etotal =-17328.031 grad(E)=8.593 E(BOND)=664.610 E(ANGL)=329.706 | | E(DIHE)=2242.298 E(IMPR)=88.922 E(VDW )=1642.097 E(ELEC)=-22325.128 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=26.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.928 E(kin)=26.121 temperature=1.828 | | Etotal =96.434 grad(E)=0.706 E(BOND)=18.800 E(ANGL)=19.870 | | E(DIHE)=1.604 E(IMPR)=3.519 E(VDW )=26.791 E(ELEC)=86.651 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=0.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17109.414 E(kin)=359.532 temperature=25.165 | | Etotal =-17468.947 grad(E)=7.452 E(BOND)=673.642 E(ANGL)=308.029 | | E(DIHE)=2241.946 E(IMPR)=84.747 E(VDW )=1792.152 E(ELEC)=-22602.247 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=29.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17094.197 E(kin)=362.250 temperature=25.355 | | Etotal =-17456.448 grad(E)=7.735 E(BOND)=652.607 E(ANGL)=309.245 | | E(DIHE)=2242.844 E(IMPR)=82.890 E(VDW )=1769.915 E(ELEC)=-22543.459 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=26.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.403 E(kin)=7.545 temperature=0.528 | | Etotal =10.843 grad(E)=0.258 E(BOND)=12.992 E(ANGL)=5.872 | | E(DIHE)=1.286 E(IMPR)=1.990 E(VDW )=24.917 E(ELEC)=36.647 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.639 | | 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)=-17009.218 E(kin)=383.021 temperature=26.809 | | Etotal =-17392.239 grad(E)=8.164 E(BOND)=658.608 E(ANGL)=319.476 | | E(DIHE)=2242.571 E(IMPR)=85.906 E(VDW )=1706.006 E(ELEC)=-22434.294 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=26.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.838 E(kin)=28.303 temperature=1.981 | | Etotal =93.975 grad(E)=0.683 E(BOND)=17.238 E(ANGL)=17.869 | | E(DIHE)=1.479 E(IMPR)=4.155 E(VDW )=68.947 E(ELEC)=127.839 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17110.496 E(kin)=364.996 temperature=25.548 | | Etotal =-17475.492 grad(E)=7.458 E(BOND)=651.595 E(ANGL)=303.253 | | E(DIHE)=2241.503 E(IMPR)=83.331 E(VDW )=1728.684 E(ELEC)=-22511.464 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=25.138 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17111.184 E(kin)=357.496 temperature=25.023 | | Etotal =-17468.680 grad(E)=7.654 E(BOND)=652.547 E(ANGL)=306.081 | | E(DIHE)=2242.101 E(IMPR)=81.116 E(VDW )=1779.513 E(ELEC)=-22559.303 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=26.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.413 E(kin)=5.219 temperature=0.365 | | Etotal =5.153 grad(E)=0.151 E(BOND)=12.022 E(ANGL)=4.560 | | E(DIHE)=0.918 E(IMPR)=2.038 E(VDW )=25.237 E(ELEC)=30.466 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=0.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17043.207 E(kin)=374.513 temperature=26.214 | | Etotal =-17417.720 grad(E)=7.994 E(BOND)=656.588 E(ANGL)=315.011 | | E(DIHE)=2242.415 E(IMPR)=84.309 E(VDW )=1730.508 E(ELEC)=-22475.963 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=26.468 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.287 E(kin)=26.228 temperature=1.836 | | Etotal =84.822 grad(E)=0.614 E(BOND)=15.951 E(ANGL)=16.114 | | E(DIHE)=1.337 E(IMPR)=4.242 E(VDW )=67.692 E(ELEC)=121.150 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=1.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17087.438 E(kin)=348.183 temperature=24.371 | | Etotal =-17435.622 grad(E)=7.929 E(BOND)=656.457 E(ANGL)=310.414 | | E(DIHE)=2242.581 E(IMPR)=82.102 E(VDW )=1686.512 E(ELEC)=-22440.768 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17101.798 E(kin)=354.108 temperature=24.786 | | Etotal =-17455.907 grad(E)=7.705 E(BOND)=647.894 E(ANGL)=309.328 | | E(DIHE)=2242.171 E(IMPR)=80.522 E(VDW )=1686.616 E(ELEC)=-22450.675 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=25.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.457 E(kin)=3.611 temperature=0.253 | | Etotal =9.260 grad(E)=0.112 E(BOND)=11.884 E(ANGL)=3.534 | | E(DIHE)=1.194 E(IMPR)=1.622 E(VDW )=14.594 E(ELEC)=22.851 | | E(HARM)=0.000 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=1.088 | | 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)=-17057.855 E(kin)=369.412 temperature=25.857 | | Etotal =-17427.266 grad(E)=7.922 E(BOND)=654.414 E(ANGL)=313.590 | | E(DIHE)=2242.354 E(IMPR)=83.363 E(VDW )=1719.535 E(ELEC)=-22469.641 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=26.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.222 E(kin)=24.439 temperature=1.711 | | Etotal =75.439 grad(E)=0.549 E(BOND)=15.502 E(ANGL)=14.280 | | E(DIHE)=1.307 E(IMPR)=4.104 E(VDW )=62.057 E(ELEC)=106.106 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16494 -0.41260 13.91068 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= 14379 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.622 grad(E)=7.929 E(BOND)=656.457 E(ANGL)=310.414 | | E(DIHE)=2242.581 E(IMPR)=82.102 E(VDW )=1686.512 E(ELEC)=-22440.768 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.406 grad(E)=7.641 E(BOND)=652.820 E(ANGL)=307.247 | | E(DIHE)=2242.521 E(IMPR)=81.537 E(VDW )=1686.380 E(ELEC)=-22440.993 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=24.543 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17500.432 grad(E)=5.291 E(BOND)=625.236 E(ANGL)=284.946 | | E(DIHE)=2242.033 E(IMPR)=77.957 E(VDW )=1685.285 E(ELEC)=-22443.022 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=24.603 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.171 grad(E)=4.466 E(BOND)=598.189 E(ANGL)=273.422 | | E(DIHE)=2241.369 E(IMPR)=78.699 E(VDW )=1683.645 E(ELEC)=-22446.942 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=24.733 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.897 grad(E)=7.072 E(BOND)=578.985 E(ANGL)=267.869 | | E(DIHE)=2241.266 E(IMPR)=90.759 E(VDW )=1681.458 E(ELEC)=-22446.616 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=24.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17566.072 grad(E)=4.198 E(BOND)=583.973 E(ANGL)=269.286 | | E(DIHE)=2241.277 E(IMPR)=76.525 E(VDW )=1682.207 E(ELEC)=-22446.737 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=24.733 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17592.781 grad(E)=2.175 E(BOND)=571.645 E(ANGL)=261.669 | | E(DIHE)=2241.090 E(IMPR)=70.884 E(VDW )=1680.229 E(ELEC)=-22445.532 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=24.695 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17597.304 grad(E)=2.381 E(BOND)=569.785 E(ANGL)=259.712 | | E(DIHE)=2241.030 E(IMPR)=70.643 E(VDW )=1679.144 E(ELEC)=-22444.789 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=24.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17608.204 grad(E)=2.570 E(BOND)=564.935 E(ANGL)=256.686 | | E(DIHE)=2240.704 E(IMPR)=70.536 E(VDW )=1677.614 E(ELEC)=-22445.851 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=24.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17608.283 grad(E)=2.800 E(BOND)=564.683 E(ANGL)=256.517 | | E(DIHE)=2240.688 E(IMPR)=71.126 E(VDW )=1677.478 E(ELEC)=-22445.951 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=24.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.908 grad(E)=2.645 E(BOND)=561.616 E(ANGL)=254.029 | | E(DIHE)=2240.430 E(IMPR)=69.740 E(VDW )=1675.868 E(ELEC)=-22448.813 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=24.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17619.948 grad(E)=2.805 E(BOND)=561.598 E(ANGL)=253.967 | | E(DIHE)=2240.417 E(IMPR)=70.060 E(VDW )=1675.775 E(ELEC)=-22448.992 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=24.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.562 grad(E)=2.483 E(BOND)=560.495 E(ANGL)=251.766 | | E(DIHE)=2240.140 E(IMPR)=69.054 E(VDW )=1674.126 E(ELEC)=-22454.284 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=24.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17631.562 grad(E)=2.471 E(BOND)=560.488 E(ANGL)=251.769 | | E(DIHE)=2240.140 E(IMPR)=69.025 E(VDW )=1674.133 E(ELEC)=-22454.259 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=24.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17641.318 grad(E)=2.358 E(BOND)=560.295 E(ANGL)=249.669 | | E(DIHE)=2240.149 E(IMPR)=69.485 E(VDW )=1672.744 E(ELEC)=-22460.762 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=24.755 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.385 grad(E)=2.561 E(BOND)=560.467 E(ANGL)=249.587 | | E(DIHE)=2240.153 E(IMPR)=70.014 E(VDW )=1672.635 E(ELEC)=-22461.345 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=24.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.807 grad(E)=1.930 E(BOND)=561.911 E(ANGL)=247.207 | | E(DIHE)=2240.395 E(IMPR)=68.364 E(VDW )=1671.400 E(ELEC)=-22470.300 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=24.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17654.741 grad(E)=2.457 E(BOND)=563.374 E(ANGL)=246.939 | | E(DIHE)=2240.546 E(IMPR)=69.567 E(VDW )=1671.064 E(ELEC)=-22473.504 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=24.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17669.038 grad(E)=2.327 E(BOND)=564.251 E(ANGL)=244.998 | | E(DIHE)=2239.845 E(IMPR)=70.298 E(VDW )=1670.318 E(ELEC)=-22486.286 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=25.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17669.425 grad(E)=2.736 E(BOND)=565.144 E(ANGL)=245.157 | | E(DIHE)=2239.734 E(IMPR)=71.416 E(VDW )=1670.267 E(ELEC)=-22488.752 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=25.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17674.459 grad(E)=4.291 E(BOND)=569.552 E(ANGL)=245.405 | | E(DIHE)=2239.314 E(IMPR)=77.414 E(VDW )=1670.507 E(ELEC)=-22504.433 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=25.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17678.285 grad(E)=2.353 E(BOND)=566.702 E(ANGL)=244.798 | | E(DIHE)=2239.460 E(IMPR)=71.026 E(VDW )=1670.258 E(ELEC)=-22498.232 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=25.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17687.066 grad(E)=1.301 E(BOND)=567.109 E(ANGL)=243.883 | | E(DIHE)=2239.542 E(IMPR)=69.136 E(VDW )=1670.613 E(ELEC)=-22504.960 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=25.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17688.219 grad(E)=1.553 E(BOND)=568.626 E(ANGL)=244.101 | | E(DIHE)=2239.621 E(IMPR)=69.351 E(VDW )=1670.911 E(ELEC)=-22508.423 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=25.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17694.000 grad(E)=1.222 E(BOND)=568.017 E(ANGL)=243.199 | | E(DIHE)=2239.557 E(IMPR)=68.357 E(VDW )=1671.295 E(ELEC)=-22511.977 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17694.730 grad(E)=1.663 E(BOND)=568.335 E(ANGL)=243.124 | | E(DIHE)=2239.547 E(IMPR)=68.939 E(VDW )=1671.544 E(ELEC)=-22513.760 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=25.274 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17702.623 grad(E)=1.564 E(BOND)=566.620 E(ANGL)=242.488 | | E(DIHE)=2239.130 E(IMPR)=68.396 E(VDW )=1672.518 E(ELEC)=-22519.379 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=25.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17702.996 grad(E)=1.935 E(BOND)=566.641 E(ANGL)=242.714 | | E(DIHE)=2239.031 E(IMPR)=69.034 E(VDW )=1672.842 E(ELEC)=-22520.889 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=25.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17707.726 grad(E)=3.014 E(BOND)=564.500 E(ANGL)=243.972 | | E(DIHE)=2238.839 E(IMPR)=71.484 E(VDW )=1674.621 E(ELEC)=-22528.819 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=25.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-17708.787 grad(E)=2.029 E(BOND)=564.692 E(ANGL)=243.295 | | E(DIHE)=2238.885 E(IMPR)=69.112 E(VDW )=1674.023 E(ELEC)=-22526.448 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=25.207 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17714.495 grad(E)=1.587 E(BOND)=563.047 E(ANGL)=243.967 | | E(DIHE)=2238.628 E(IMPR)=68.843 E(VDW )=1675.426 E(ELEC)=-22532.003 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=25.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.496 grad(E)=1.565 E(BOND)=563.047 E(ANGL)=243.945 | | E(DIHE)=2238.632 E(IMPR)=68.806 E(VDW )=1675.404 E(ELEC)=-22531.927 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=25.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17717.725 grad(E)=1.651 E(BOND)=562.159 E(ANGL)=243.499 | | E(DIHE)=2238.519 E(IMPR)=69.160 E(VDW )=1676.343 E(ELEC)=-22534.921 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=25.055 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17717.733 grad(E)=1.571 E(BOND)=562.174 E(ANGL)=243.504 | | E(DIHE)=2238.523 E(IMPR)=69.029 E(VDW )=1676.295 E(ELEC)=-22534.779 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=25.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17721.828 grad(E)=1.143 E(BOND)=561.567 E(ANGL)=242.597 | | E(DIHE)=2238.680 E(IMPR)=68.200 E(VDW )=1677.296 E(ELEC)=-22537.621 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=24.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17722.138 grad(E)=1.448 E(BOND)=561.641 E(ANGL)=242.470 | | E(DIHE)=2238.744 E(IMPR)=68.526 E(VDW )=1677.685 E(ELEC)=-22538.641 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=24.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17727.269 grad(E)=1.239 E(BOND)=561.594 E(ANGL)=241.521 | | E(DIHE)=2238.822 E(IMPR)=68.065 E(VDW )=1678.761 E(ELEC)=-22543.382 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=24.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17728.085 grad(E)=1.773 E(BOND)=562.130 E(ANGL)=241.406 | | E(DIHE)=2238.893 E(IMPR)=68.859 E(VDW )=1679.473 E(ELEC)=-22546.156 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=24.807 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17730.878 grad(E)=2.544 E(BOND)=564.695 E(ANGL)=241.555 | | E(DIHE)=2238.933 E(IMPR)=70.966 E(VDW )=1681.459 E(ELEC)=-22555.695 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17731.970 grad(E)=1.545 E(BOND)=563.457 E(ANGL)=241.280 | | E(DIHE)=2238.907 E(IMPR)=68.830 E(VDW )=1680.720 E(ELEC)=-22552.400 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17736.186 grad(E)=1.032 E(BOND)=564.359 E(ANGL)=240.852 | | E(DIHE)=2238.969 E(IMPR)=68.163 E(VDW )=1681.770 E(ELEC)=-22557.433 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=24.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17737.150 grad(E)=1.384 E(BOND)=565.727 E(ANGL)=240.968 | | E(DIHE)=2239.053 E(IMPR)=68.621 E(VDW )=1682.644 E(ELEC)=-22561.233 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=24.598 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17741.462 grad(E)=1.393 E(BOND)=567.062 E(ANGL)=240.543 | | E(DIHE)=2239.063 E(IMPR)=68.343 E(VDW )=1684.336 E(ELEC)=-22567.792 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=24.470 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17741.468 grad(E)=1.445 E(BOND)=567.154 E(ANGL)=240.552 | | E(DIHE)=2239.068 E(IMPR)=68.411 E(VDW )=1684.405 E(ELEC)=-22568.037 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=24.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17744.298 grad(E)=2.070 E(BOND)=568.384 E(ANGL)=240.482 | | E(DIHE)=2239.042 E(IMPR)=68.849 E(VDW )=1686.401 E(ELEC)=-22574.367 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-17744.679 grad(E)=1.495 E(BOND)=567.843 E(ANGL)=240.366 | | E(DIHE)=2239.043 E(IMPR)=68.033 E(VDW )=1685.863 E(ELEC)=-22572.751 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=24.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17748.013 grad(E)=1.169 E(BOND)=568.353 E(ANGL)=240.150 | | E(DIHE)=2238.980 E(IMPR)=67.440 E(VDW )=1687.567 E(ELEC)=-22577.338 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=24.329 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17748.018 grad(E)=1.214 E(BOND)=568.403 E(ANGL)=240.160 | | E(DIHE)=2238.980 E(IMPR)=67.488 E(VDW )=1687.638 E(ELEC)=-22577.519 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=24.327 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17750.892 grad(E)=1.028 E(BOND)=568.176 E(ANGL)=239.963 | | E(DIHE)=2238.824 E(IMPR)=67.315 E(VDW )=1689.020 E(ELEC)=-22580.987 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=24.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17751.185 grad(E)=1.380 E(BOND)=568.324 E(ANGL)=240.038 | | E(DIHE)=2238.767 E(IMPR)=67.746 E(VDW )=1689.648 E(ELEC)=-22582.498 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=24.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17753.632 grad(E)=1.648 E(BOND)=568.135 E(ANGL)=239.742 | | E(DIHE)=2238.715 E(IMPR)=68.114 E(VDW )=1691.815 E(ELEC)=-22586.935 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=24.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17753.766 grad(E)=1.318 E(BOND)=568.068 E(ANGL)=239.731 | | E(DIHE)=2238.720 E(IMPR)=67.649 E(VDW )=1691.400 E(ELEC)=-22586.114 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=24.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17756.857 grad(E)=1.060 E(BOND)=567.209 E(ANGL)=239.036 | | E(DIHE)=2238.705 E(IMPR)=67.391 E(VDW )=1693.010 E(ELEC)=-22588.998 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17757.192 grad(E)=1.421 E(BOND)=567.112 E(ANGL)=238.906 | | E(DIHE)=2238.708 E(IMPR)=67.811 E(VDW )=1693.775 E(ELEC)=-22590.305 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=24.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17758.923 grad(E)=1.814 E(BOND)=566.311 E(ANGL)=238.782 | | E(DIHE)=2238.626 E(IMPR)=68.617 E(VDW )=1696.321 E(ELEC)=-22594.416 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=24.307 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17759.484 grad(E)=1.118 E(BOND)=566.386 E(ANGL)=238.693 | | E(DIHE)=2238.647 E(IMPR)=67.573 E(VDW )=1695.455 E(ELEC)=-22593.058 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=24.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.597 grad(E)=0.727 E(BOND)=565.481 E(ANGL)=238.606 | | E(DIHE)=2238.518 E(IMPR)=67.273 E(VDW )=1696.540 E(ELEC)=-22594.842 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=24.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17762.263 grad(E)=0.938 E(BOND)=565.089 E(ANGL)=238.829 | | E(DIHE)=2238.410 E(IMPR)=67.495 E(VDW )=1697.618 E(ELEC)=-22596.549 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=24.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17764.621 grad(E)=0.806 E(BOND)=564.862 E(ANGL)=239.151 | | E(DIHE)=2238.233 E(IMPR)=67.147 E(VDW )=1699.396 E(ELEC)=-22600.337 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=24.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17764.724 grad(E)=0.984 E(BOND)=564.948 E(ANGL)=239.336 | | E(DIHE)=2238.194 E(IMPR)=67.287 E(VDW )=1699.866 E(ELEC)=-22601.309 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=24.405 | | 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= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-17767.034 grad(E)=1.231 E(BOND)=565.678 E(ANGL)=239.368 | | E(DIHE)=2238.113 E(IMPR)=67.264 E(VDW )=1702.401 E(ELEC)=-22606.810 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=24.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17767.043 grad(E)=1.160 E(BOND)=565.603 E(ANGL)=239.342 | | E(DIHE)=2238.117 E(IMPR)=67.189 E(VDW )=1702.251 E(ELEC)=-22606.496 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=24.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.913 grad(E)=1.316 E(BOND)=566.431 E(ANGL)=238.903 | | E(DIHE)=2237.915 E(IMPR)=67.859 E(VDW )=1704.654 E(ELEC)=-22611.583 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.986 grad(E)=1.087 E(BOND)=566.230 E(ANGL)=238.928 | | E(DIHE)=2237.946 E(IMPR)=67.502 E(VDW )=1704.255 E(ELEC)=-22610.759 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=24.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.025 grad(E)=0.907 E(BOND)=566.598 E(ANGL)=238.250 | | E(DIHE)=2237.819 E(IMPR)=67.553 E(VDW )=1706.087 E(ELEC)=-22614.263 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=24.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17771.105 grad(E)=1.095 E(BOND)=566.795 E(ANGL)=238.161 | | E(DIHE)=2237.791 E(IMPR)=67.775 E(VDW )=1706.540 E(ELEC)=-22615.105 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=24.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.954 grad(E)=1.633 E(BOND)=567.796 E(ANGL)=237.523 | | E(DIHE)=2237.785 E(IMPR)=68.555 E(VDW )=1708.952 E(ELEC)=-22619.625 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=24.748 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17772.429 grad(E)=0.936 E(BOND)=567.301 E(ANGL)=237.689 | | E(DIHE)=2237.784 E(IMPR)=67.683 E(VDW )=1708.033 E(ELEC)=-22617.932 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=24.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.927 grad(E)=0.653 E(BOND)=567.615 E(ANGL)=237.347 | | E(DIHE)=2237.743 E(IMPR)=67.509 E(VDW )=1709.085 E(ELEC)=-22620.319 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=24.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.562 grad(E)=0.896 E(BOND)=568.406 E(ANGL)=237.187 | | E(DIHE)=2237.702 E(IMPR)=67.734 E(VDW )=1710.387 E(ELEC)=-22623.183 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=24.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17776.181 grad(E)=1.268 E(BOND)=568.905 E(ANGL)=237.131 | | E(DIHE)=2237.556 E(IMPR)=68.100 E(VDW )=1712.617 E(ELEC)=-22627.815 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=24.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17776.229 grad(E)=1.075 E(BOND)=568.774 E(ANGL)=237.097 | | E(DIHE)=2237.575 E(IMPR)=67.875 E(VDW )=1712.284 E(ELEC)=-22627.140 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=24.966 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.672 grad(E)=1.013 E(BOND)=568.866 E(ANGL)=237.174 | | E(DIHE)=2237.651 E(IMPR)=67.592 E(VDW )=1714.244 E(ELEC)=-22630.599 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=25.051 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17777.699 grad(E)=0.883 E(BOND)=568.814 E(ANGL)=237.135 | | E(DIHE)=2237.641 E(IMPR)=67.507 E(VDW )=1714.005 E(ELEC)=-22630.187 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=25.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.099 grad(E)=0.617 E(BOND)=568.311 E(ANGL)=236.893 | | E(DIHE)=2237.730 E(IMPR)=67.145 E(VDW )=1715.201 E(ELEC)=-22631.819 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=25.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17779.390 grad(E)=0.847 E(BOND)=568.124 E(ANGL)=236.836 | | E(DIHE)=2237.800 E(IMPR)=67.271 E(VDW )=1716.071 E(ELEC)=-22632.973 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17781.143 grad(E)=0.719 E(BOND)=567.532 E(ANGL)=236.515 | | E(DIHE)=2237.775 E(IMPR)=67.175 E(VDW )=1718.059 E(ELEC)=-22635.719 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=25.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17781.172 grad(E)=0.815 E(BOND)=567.516 E(ANGL)=236.516 | | E(DIHE)=2237.773 E(IMPR)=67.256 E(VDW )=1718.357 E(ELEC)=-22636.119 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17781.901 grad(E)=1.486 E(BOND)=567.471 E(ANGL)=236.562 | | E(DIHE)=2238.042 E(IMPR)=67.584 E(VDW )=1720.723 E(ELEC)=-22639.831 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=25.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17782.232 grad(E)=0.908 E(BOND)=567.385 E(ANGL)=236.472 | | E(DIHE)=2237.943 E(IMPR)=67.069 E(VDW )=1719.863 E(ELEC)=-22638.502 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=25.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17783.452 grad(E)=0.665 E(BOND)=567.461 E(ANGL)=236.435 | | E(DIHE)=2238.078 E(IMPR)=66.791 E(VDW )=1721.382 E(ELEC)=-22641.140 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=25.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17783.480 grad(E)=0.764 E(BOND)=567.525 E(ANGL)=236.459 | | E(DIHE)=2238.103 E(IMPR)=66.839 E(VDW )=1721.655 E(ELEC)=-22641.606 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=25.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.488 grad(E)=0.815 E(BOND)=567.556 E(ANGL)=236.315 | | E(DIHE)=2238.082 E(IMPR)=66.881 E(VDW )=1722.854 E(ELEC)=-22643.726 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17784.506 grad(E)=0.934 E(BOND)=567.585 E(ANGL)=236.310 | | E(DIHE)=2238.079 E(IMPR)=66.980 E(VDW )=1723.043 E(ELEC)=-22644.055 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.761 grad(E)=0.639 E(BOND)=567.751 E(ANGL)=236.241 | | E(DIHE)=2238.075 E(IMPR)=66.564 E(VDW )=1724.476 E(ELEC)=-22646.405 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=25.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17785.826 grad(E)=0.777 E(BOND)=567.869 E(ANGL)=236.275 | | E(DIHE)=2238.075 E(IMPR)=66.600 E(VDW )=1724.893 E(ELEC)=-22647.074 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=25.215 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.017 grad(E)=0.652 E(BOND)=568.079 E(ANGL)=236.006 | | E(DIHE)=2238.055 E(IMPR)=66.527 E(VDW )=1726.324 E(ELEC)=-22649.433 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=25.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17787.149 grad(E)=0.879 E(BOND)=568.278 E(ANGL)=235.952 | | E(DIHE)=2238.051 E(IMPR)=66.715 E(VDW )=1726.995 E(ELEC)=-22650.517 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=25.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17788.104 grad(E)=1.013 E(BOND)=569.105 E(ANGL)=235.860 | | E(DIHE)=2238.035 E(IMPR)=67.166 E(VDW )=1729.228 E(ELEC)=-22654.718 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17788.184 grad(E)=0.768 E(BOND)=568.869 E(ANGL)=235.845 | | E(DIHE)=2238.037 E(IMPR)=66.884 E(VDW )=1728.737 E(ELEC)=-22653.807 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=25.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17789.266 grad(E)=0.518 E(BOND)=569.228 E(ANGL)=235.701 | | E(DIHE)=2238.132 E(IMPR)=66.689 E(VDW )=1730.153 E(ELEC)=-22656.318 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=24.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17789.464 grad(E)=0.687 E(BOND)=569.611 E(ANGL)=235.699 | | E(DIHE)=2238.199 E(IMPR)=66.794 E(VDW )=1731.086 E(ELEC)=-22657.942 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=24.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17790.641 grad(E)=0.659 E(BOND)=570.046 E(ANGL)=235.679 | | E(DIHE)=2238.074 E(IMPR)=66.588 E(VDW )=1732.866 E(ELEC)=-22660.870 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=24.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17790.665 grad(E)=0.758 E(BOND)=570.166 E(ANGL)=235.707 | | E(DIHE)=2238.057 E(IMPR)=66.631 E(VDW )=1733.159 E(ELEC)=-22661.343 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=24.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17791.333 grad(E)=1.245 E(BOND)=570.472 E(ANGL)=235.832 | | E(DIHE)=2238.033 E(IMPR)=66.818 E(VDW )=1735.114 E(ELEC)=-22664.504 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=24.691 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17791.496 grad(E)=0.831 E(BOND)=570.322 E(ANGL)=235.752 | | E(DIHE)=2238.038 E(IMPR)=66.503 E(VDW )=1734.506 E(ELEC)=-22663.535 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=24.709 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17792.576 grad(E)=0.558 E(BOND)=570.251 E(ANGL)=235.819 | | E(DIHE)=2238.086 E(IMPR)=66.190 E(VDW )=1735.832 E(ELEC)=-22665.660 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=24.685 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17792.682 grad(E)=0.710 E(BOND)=570.313 E(ANGL)=235.910 | | E(DIHE)=2238.111 E(IMPR)=66.234 E(VDW )=1736.405 E(ELEC)=-22666.560 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=24.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17793.746 grad(E)=0.677 E(BOND)=570.085 E(ANGL)=235.999 | | E(DIHE)=2238.010 E(IMPR)=66.269 E(VDW )=1737.941 E(ELEC)=-22668.941 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=24.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17793.802 grad(E)=0.848 E(BOND)=570.083 E(ANGL)=236.068 | | E(DIHE)=2237.984 E(IMPR)=66.410 E(VDW )=1738.394 E(ELEC)=-22669.629 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=24.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.470 grad(E)=1.061 E(BOND)=570.070 E(ANGL)=236.266 | | E(DIHE)=2237.784 E(IMPR)=66.825 E(VDW )=1740.543 E(ELEC)=-22672.812 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=24.663 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17794.600 grad(E)=0.715 E(BOND)=570.022 E(ANGL)=236.174 | | E(DIHE)=2237.840 E(IMPR)=66.481 E(VDW )=1739.919 E(ELEC)=-22671.899 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=24.663 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.436 grad(E)=0.501 E(BOND)=569.866 E(ANGL)=236.064 | | E(DIHE)=2237.721 E(IMPR)=66.496 E(VDW )=1741.040 E(ELEC)=-22673.462 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=24.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17795.697 grad(E)=0.698 E(BOND)=569.880 E(ANGL)=236.064 | | E(DIHE)=2237.613 E(IMPR)=66.748 E(VDW )=1742.120 E(ELEC)=-22674.944 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=24.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17796.318 grad(E)=1.016 E(BOND)=569.554 E(ANGL)=235.989 | | E(DIHE)=2237.512 E(IMPR)=67.209 E(VDW )=1744.204 E(ELEC)=-22677.703 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=24.730 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17796.442 grad(E)=0.694 E(BOND)=569.600 E(ANGL)=235.974 | | E(DIHE)=2237.539 E(IMPR)=66.868 E(VDW )=1743.595 E(ELEC)=-22676.906 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=24.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17797.405 grad(E)=0.480 E(BOND)=569.304 E(ANGL)=235.863 | | E(DIHE)=2237.647 E(IMPR)=66.511 E(VDW )=1745.176 E(ELEC)=-22678.922 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=24.780 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17797.504 grad(E)=0.620 E(BOND)=569.279 E(ANGL)=235.883 | | E(DIHE)=2237.700 E(IMPR)=66.486 E(VDW )=1745.880 E(ELEC)=-22679.807 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=24.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17798.489 grad(E)=0.554 E(BOND)=569.657 E(ANGL)=235.681 | | E(DIHE)=2237.629 E(IMPR)=66.551 E(VDW )=1747.803 E(ELEC)=-22682.949 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=24.899 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17798.517 grad(E)=0.652 E(BOND)=569.782 E(ANGL)=235.674 | | E(DIHE)=2237.618 E(IMPR)=66.636 E(VDW )=1748.191 E(ELEC)=-22683.575 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=24.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17799.305 grad(E)=0.962 E(BOND)=570.705 E(ANGL)=235.557 | | E(DIHE)=2237.468 E(IMPR)=66.970 E(VDW )=1750.385 E(ELEC)=-22687.672 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=25.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17799.346 grad(E)=0.778 E(BOND)=570.496 E(ANGL)=235.551 | | E(DIHE)=2237.493 E(IMPR)=66.800 E(VDW )=1749.981 E(ELEC)=-22686.926 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=25.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.024 grad(E)=0.802 E(BOND)=571.072 E(ANGL)=235.508 | | E(DIHE)=2237.503 E(IMPR)=66.761 E(VDW )=1751.760 E(ELEC)=-22690.013 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=25.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17800.047 grad(E)=0.668 E(BOND)=570.963 E(ANGL)=235.499 | | E(DIHE)=2237.501 E(IMPR)=66.680 E(VDW )=1751.484 E(ELEC)=-22689.539 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=25.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.813 grad(E)=0.469 E(BOND)=570.918 E(ANGL)=235.332 | | E(DIHE)=2237.581 E(IMPR)=66.454 E(VDW )=1752.616 E(ELEC)=-22691.137 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=25.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17801.058 grad(E)=0.653 E(BOND)=571.031 E(ANGL)=235.276 | | E(DIHE)=2237.665 E(IMPR)=66.444 E(VDW )=1753.726 E(ELEC)=-22692.681 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=25.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17801.530 grad(E)=1.084 E(BOND)=571.260 E(ANGL)=235.220 | | E(DIHE)=2237.543 E(IMPR)=67.052 E(VDW )=1755.867 E(ELEC)=-22695.985 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=25.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17801.698 grad(E)=0.682 E(BOND)=571.129 E(ANGL)=235.204 | | E(DIHE)=2237.583 E(IMPR)=66.619 E(VDW )=1755.136 E(ELEC)=-22694.868 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=25.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17802.527 grad(E)=0.487 E(BOND)=571.390 E(ANGL)=235.346 | | E(DIHE)=2237.507 E(IMPR)=66.399 E(VDW )=1756.559 E(ELEC)=-22697.253 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=25.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17802.606 grad(E)=0.629 E(BOND)=571.581 E(ANGL)=235.459 | | E(DIHE)=2237.478 E(IMPR)=66.424 E(VDW )=1757.160 E(ELEC)=-22698.246 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17803.317 grad(E)=0.780 E(BOND)=571.781 E(ANGL)=235.670 | | E(DIHE)=2237.486 E(IMPR)=66.359 E(VDW )=1758.828 E(ELEC)=-22701.031 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=25.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17803.321 grad(E)=0.726 E(BOND)=571.757 E(ANGL)=235.648 | | E(DIHE)=2237.485 E(IMPR)=66.331 E(VDW )=1758.712 E(ELEC)=-22700.841 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=25.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.133 grad(E)=0.548 E(BOND)=571.691 E(ANGL)=235.696 | | E(DIHE)=2237.404 E(IMPR)=66.378 E(VDW )=1760.295 E(ELEC)=-22703.205 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=25.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17804.148 grad(E)=0.624 E(BOND)=571.709 E(ANGL)=235.722 | | E(DIHE)=2237.392 E(IMPR)=66.445 E(VDW )=1760.547 E(ELEC)=-22703.576 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=25.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.937 grad(E)=0.452 E(BOND)=571.311 E(ANGL)=235.411 | | E(DIHE)=2237.367 E(IMPR)=66.515 E(VDW )=1762.018 E(ELEC)=-22705.114 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=25.269 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17805.009 grad(E)=0.582 E(BOND)=571.221 E(ANGL)=235.330 | | E(DIHE)=2237.360 E(IMPR)=66.656 E(VDW )=1762.623 E(ELEC)=-22705.738 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17805.754 grad(E)=0.677 E(BOND)=571.068 E(ANGL)=235.059 | | E(DIHE)=2237.337 E(IMPR)=66.669 E(VDW )=1764.349 E(ELEC)=-22707.828 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17805.754 grad(E)=0.676 E(BOND)=571.068 E(ANGL)=235.060 | | E(DIHE)=2237.337 E(IMPR)=66.668 E(VDW )=1764.347 E(ELEC)=-22707.825 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.118 grad(E)=0.963 E(BOND)=571.398 E(ANGL)=235.198 | | E(DIHE)=2237.306 E(IMPR)=66.839 E(VDW )=1765.943 E(ELEC)=-22710.488 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=25.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17806.246 grad(E)=0.594 E(BOND)=571.248 E(ANGL)=235.126 | | E(DIHE)=2237.315 E(IMPR)=66.601 E(VDW )=1765.400 E(ELEC)=-22709.589 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=25.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-17806.833 grad(E)=0.417 E(BOND)=571.439 E(ANGL)=235.259 | | E(DIHE)=2237.302 E(IMPR)=66.512 E(VDW )=1766.158 E(ELEC)=-22711.167 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=25.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.097 grad(E)=0.569 E(BOND)=571.844 E(ANGL)=235.529 | | E(DIHE)=2237.290 E(IMPR)=66.578 E(VDW )=1767.122 E(ELEC)=-22713.143 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.661 grad(E)=0.879 E(BOND)=571.954 E(ANGL)=235.634 | | E(DIHE)=2237.201 E(IMPR)=66.924 E(VDW )=1768.730 E(ELEC)=-22715.731 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=25.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17807.707 grad(E)=0.679 E(BOND)=571.893 E(ANGL)=235.586 | | E(DIHE)=2237.218 E(IMPR)=66.754 E(VDW )=1768.380 E(ELEC)=-22715.174 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=25.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.340 grad(E)=0.521 E(BOND)=571.922 E(ANGL)=235.683 | | E(DIHE)=2237.176 E(IMPR)=66.654 E(VDW )=1769.608 E(ELEC)=-22717.045 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=25.356 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17808.341 grad(E)=0.541 E(BOND)=571.929 E(ANGL)=235.691 | | E(DIHE)=2237.175 E(IMPR)=66.663 E(VDW )=1769.656 E(ELEC)=-22717.118 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=25.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.920 grad(E)=0.393 E(BOND)=571.935 E(ANGL)=235.707 | | E(DIHE)=2237.163 E(IMPR)=66.573 E(VDW )=1770.365 E(ELEC)=-22718.404 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=25.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.073 grad(E)=0.559 E(BOND)=572.051 E(ANGL)=235.785 | | E(DIHE)=2237.159 E(IMPR)=66.625 E(VDW )=1770.970 E(ELEC)=-22719.485 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=25.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17809.493 grad(E)=0.850 E(BOND)=572.361 E(ANGL)=236.056 | | E(DIHE)=2237.035 E(IMPR)=67.115 E(VDW )=1772.233 E(ELEC)=-22722.127 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=25.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17809.587 grad(E)=0.572 E(BOND)=572.223 E(ANGL)=235.943 | | E(DIHE)=2237.070 E(IMPR)=66.836 E(VDW )=1771.852 E(ELEC)=-22721.339 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=25.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.094 grad(E)=0.532 E(BOND)=572.370 E(ANGL)=236.155 | | E(DIHE)=2237.045 E(IMPR)=66.846 E(VDW )=1772.756 E(ELEC)=-22723.058 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=25.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.094 grad(E)=0.526 E(BOND)=572.367 E(ANGL)=236.152 | | E(DIHE)=2237.046 E(IMPR)=66.843 E(VDW )=1772.746 E(ELEC)=-22723.039 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=25.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.607 grad(E)=0.480 E(BOND)=572.357 E(ANGL)=236.120 | | E(DIHE)=2236.978 E(IMPR)=66.785 E(VDW )=1773.441 E(ELEC)=-22724.077 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=25.470 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17810.630 grad(E)=0.589 E(BOND)=572.385 E(ANGL)=236.129 | | E(DIHE)=2236.963 E(IMPR)=66.826 E(VDW )=1773.625 E(ELEC)=-22724.347 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=25.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.094 grad(E)=0.624 E(BOND)=572.428 E(ANGL)=236.046 | | E(DIHE)=2236.781 E(IMPR)=66.943 E(VDW )=1774.391 E(ELEC)=-22725.486 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=25.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17811.102 grad(E)=0.545 E(BOND)=572.410 E(ANGL)=236.048 | | E(DIHE)=2236.802 E(IMPR)=66.888 E(VDW )=1774.298 E(ELEC)=-22725.351 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=25.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.630 grad(E)=0.418 E(BOND)=572.349 E(ANGL)=235.950 | | E(DIHE)=2236.705 E(IMPR)=66.826 E(VDW )=1774.881 E(ELEC)=-22726.106 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=25.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.687 grad(E)=0.554 E(BOND)=572.375 E(ANGL)=235.941 | | E(DIHE)=2236.665 E(IMPR)=66.879 E(VDW )=1775.147 E(ELEC)=-22726.445 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=25.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17812.009 grad(E)=0.828 E(BOND)=572.282 E(ANGL)=236.035 | | E(DIHE)=2236.644 E(IMPR)=66.924 E(VDW )=1776.064 E(ELEC)=-22727.655 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=25.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17812.090 grad(E)=0.546 E(BOND)=572.281 E(ANGL)=235.985 | | E(DIHE)=2236.649 E(IMPR)=66.788 E(VDW )=1775.777 E(ELEC)=-22727.282 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.600 grad(E)=0.358 E(BOND)=572.175 E(ANGL)=236.128 | | E(DIHE)=2236.637 E(IMPR)=66.671 E(VDW )=1776.390 E(ELEC)=-22728.327 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=25.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17812.650 grad(E)=0.454 E(BOND)=572.184 E(ANGL)=236.223 | | E(DIHE)=2236.634 E(IMPR)=66.689 E(VDW )=1776.653 E(ELEC)=-22728.768 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=25.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17813.161 grad(E)=0.347 E(BOND)=572.265 E(ANGL)=236.211 | | E(DIHE)=2236.570 E(IMPR)=66.668 E(VDW )=1777.246 E(ELEC)=-22729.916 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=25.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17813.221 grad(E)=0.464 E(BOND)=572.367 E(ANGL)=236.242 | | E(DIHE)=2236.544 E(IMPR)=66.724 E(VDW )=1777.535 E(ELEC)=-22730.464 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-17813.717 grad(E)=0.595 E(BOND)=572.653 E(ANGL)=236.208 | | E(DIHE)=2236.394 E(IMPR)=66.982 E(VDW )=1778.389 E(ELEC)=-22732.060 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17813.726 grad(E)=0.523 E(BOND)=572.601 E(ANGL)=236.199 | | E(DIHE)=2236.411 E(IMPR)=66.922 E(VDW )=1778.288 E(ELEC)=-22731.875 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=25.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17814.023 grad(E)=0.750 E(BOND)=572.825 E(ANGL)=236.084 | | E(DIHE)=2236.342 E(IMPR)=67.226 E(VDW )=1779.051 E(ELEC)=-22733.225 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=25.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17814.083 grad(E)=0.509 E(BOND)=572.733 E(ANGL)=236.101 | | E(DIHE)=2236.361 E(IMPR)=67.039 E(VDW )=1778.827 E(ELEC)=-22732.833 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=25.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.504 grad(E)=0.401 E(BOND)=572.852 E(ANGL)=235.941 | | E(DIHE)=2236.397 E(IMPR)=67.026 E(VDW )=1779.350 E(ELEC)=-22733.799 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=25.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17814.528 grad(E)=0.501 E(BOND)=572.918 E(ANGL)=235.909 | | E(DIHE)=2236.409 E(IMPR)=67.073 E(VDW )=1779.514 E(ELEC)=-22734.096 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=25.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.865 grad(E)=0.602 E(BOND)=573.201 E(ANGL)=235.822 | | E(DIHE)=2236.464 E(IMPR)=67.126 E(VDW )=1780.151 E(ELEC)=-22735.461 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=25.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17814.882 grad(E)=0.486 E(BOND)=573.137 E(ANGL)=235.828 | | E(DIHE)=2236.454 E(IMPR)=67.065 E(VDW )=1780.035 E(ELEC)=-22735.217 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=25.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17815.329 grad(E)=0.316 E(BOND)=573.252 E(ANGL)=235.825 | | E(DIHE)=2236.430 E(IMPR)=67.032 E(VDW )=1780.492 E(ELEC)=-22736.170 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=25.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17815.392 grad(E)=0.409 E(BOND)=573.377 E(ANGL)=235.864 | | E(DIHE)=2236.419 E(IMPR)=67.076 E(VDW )=1780.743 E(ELEC)=-22736.685 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=25.483 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17815.829 grad(E)=0.418 E(BOND)=573.064 E(ANGL)=236.010 | | E(DIHE)=2236.426 E(IMPR)=66.903 E(VDW )=1781.232 E(ELEC)=-22737.230 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=25.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17815.846 grad(E)=0.511 E(BOND)=573.014 E(ANGL)=236.064 | | E(DIHE)=2236.429 E(IMPR)=66.899 E(VDW )=1781.355 E(ELEC)=-22737.365 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=25.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.153 grad(E)=0.641 E(BOND)=572.784 E(ANGL)=236.079 | | E(DIHE)=2236.456 E(IMPR)=66.803 E(VDW )=1781.966 E(ELEC)=-22737.986 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=25.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17816.189 grad(E)=0.468 E(BOND)=572.819 E(ANGL)=236.060 | | E(DIHE)=2236.448 E(IMPR)=66.757 E(VDW )=1781.814 E(ELEC)=-22737.834 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=25.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.576 grad(E)=0.328 E(BOND)=572.908 E(ANGL)=235.922 | | E(DIHE)=2236.458 E(IMPR)=66.731 E(VDW )=1782.164 E(ELEC)=-22738.530 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=25.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17816.623 grad(E)=0.432 E(BOND)=572.994 E(ANGL)=235.881 | | E(DIHE)=2236.465 E(IMPR)=66.783 E(VDW )=1782.338 E(ELEC)=-22738.868 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=25.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17816.997 grad(E)=0.494 E(BOND)=573.273 E(ANGL)=235.704 | | E(DIHE)=2236.413 E(IMPR)=66.941 E(VDW )=1782.743 E(ELEC)=-22739.805 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=25.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17816.997 grad(E)=0.504 E(BOND)=573.281 E(ANGL)=235.701 | | E(DIHE)=2236.412 E(IMPR)=66.948 E(VDW )=1782.751 E(ELEC)=-22739.824 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=25.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.288 grad(E)=0.583 E(BOND)=573.326 E(ANGL)=235.553 | | E(DIHE)=2236.366 E(IMPR)=67.111 E(VDW )=1783.152 E(ELEC)=-22740.477 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=25.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17817.303 grad(E)=0.470 E(BOND)=573.307 E(ANGL)=235.572 | | E(DIHE)=2236.374 E(IMPR)=67.036 E(VDW )=1783.079 E(ELEC)=-22740.359 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=25.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.677 grad(E)=0.305 E(BOND)=573.070 E(ANGL)=235.480 | | E(DIHE)=2236.385 E(IMPR)=66.906 E(VDW )=1783.362 E(ELEC)=-22740.564 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=25.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17817.750 grad(E)=0.400 E(BOND)=572.972 E(ANGL)=235.456 | | E(DIHE)=2236.395 E(IMPR)=66.887 E(VDW )=1783.556 E(ELEC)=-22740.700 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=25.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17818.116 grad(E)=0.419 E(BOND)=572.876 E(ANGL)=235.427 | | E(DIHE)=2236.407 E(IMPR)=66.746 E(VDW )=1783.805 E(ELEC)=-22741.071 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=25.356 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17818.122 grad(E)=0.479 E(BOND)=572.876 E(ANGL)=235.432 | | E(DIHE)=2236.409 E(IMPR)=66.749 E(VDW )=1783.844 E(ELEC)=-22741.127 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=25.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.425 grad(E)=0.509 E(BOND)=573.092 E(ANGL)=235.511 | | E(DIHE)=2236.315 E(IMPR)=66.891 E(VDW )=1784.028 E(ELEC)=-22741.924 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=25.347 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17818.436 grad(E)=0.423 E(BOND)=573.046 E(ANGL)=235.490 | | E(DIHE)=2236.330 E(IMPR)=66.833 E(VDW )=1783.998 E(ELEC)=-22741.799 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=25.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.772 grad(E)=0.321 E(BOND)=573.229 E(ANGL)=235.591 | | E(DIHE)=2236.290 E(IMPR)=66.825 E(VDW )=1784.116 E(ELEC)=-22742.450 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=25.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.824 grad(E)=0.443 E(BOND)=573.375 E(ANGL)=235.677 | | E(DIHE)=2236.269 E(IMPR)=66.886 E(VDW )=1784.186 E(ELEC)=-22742.823 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=25.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17819.074 grad(E)=0.612 E(BOND)=573.580 E(ANGL)=235.749 | | E(DIHE)=2236.303 E(IMPR)=66.736 E(VDW )=1784.394 E(ELEC)=-22743.468 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=25.349 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17819.110 grad(E)=0.438 E(BOND)=573.506 E(ANGL)=235.718 | | E(DIHE)=2236.294 E(IMPR)=66.711 E(VDW )=1784.339 E(ELEC)=-22743.301 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=25.349 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.458 grad(E)=0.330 E(BOND)=573.522 E(ANGL)=235.615 | | E(DIHE)=2236.212 E(IMPR)=66.677 E(VDW )=1784.426 E(ELEC)=-22743.601 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.477 grad(E)=0.408 E(BOND)=573.551 E(ANGL)=235.599 | | E(DIHE)=2236.188 E(IMPR)=66.708 E(VDW )=1784.454 E(ELEC)=-22743.689 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=25.356 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17819.805 grad(E)=0.471 E(BOND)=573.573 E(ANGL)=235.415 | | E(DIHE)=2236.118 E(IMPR)=66.795 E(VDW )=1784.465 E(ELEC)=-22743.909 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=25.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17819.806 grad(E)=0.488 E(BOND)=573.576 E(ANGL)=235.410 | | E(DIHE)=2236.116 E(IMPR)=66.804 E(VDW )=1784.465 E(ELEC)=-22743.917 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=25.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.067 grad(E)=0.510 E(BOND)=573.612 E(ANGL)=235.427 | | E(DIHE)=2236.111 E(IMPR)=66.843 E(VDW )=1784.434 E(ELEC)=-22744.249 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=25.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17820.078 grad(E)=0.415 E(BOND)=573.596 E(ANGL)=235.417 | | E(DIHE)=2236.111 E(IMPR)=66.799 E(VDW )=1784.438 E(ELEC)=-22744.193 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=25.393 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.377 grad(E)=0.276 E(BOND)=573.507 E(ANGL)=235.581 | | E(DIHE)=2236.108 E(IMPR)=66.764 E(VDW )=1784.400 E(ELEC)=-22744.504 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=25.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.485 grad(E)=0.358 E(BOND)=573.488 E(ANGL)=235.804 | | E(DIHE)=2236.107 E(IMPR)=66.795 E(VDW )=1784.364 E(ELEC)=-22744.832 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=25.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17820.822 grad(E)=0.363 E(BOND)=573.261 E(ANGL)=235.819 | | E(DIHE)=2236.028 E(IMPR)=66.891 E(VDW )=1784.277 E(ELEC)=-22744.890 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=25.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17820.826 grad(E)=0.407 E(BOND)=573.245 E(ANGL)=235.830 | | E(DIHE)=2236.018 E(IMPR)=66.919 E(VDW )=1784.267 E(ELEC)=-22744.898 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.032 grad(E)=0.585 E(BOND)=573.050 E(ANGL)=235.635 | | E(DIHE)=2235.963 E(IMPR)=67.135 E(VDW )=1784.105 E(ELEC)=-22744.731 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=25.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17821.070 grad(E)=0.403 E(BOND)=573.087 E(ANGL)=235.678 | | E(DIHE)=2235.978 E(IMPR)=67.010 E(VDW )=1784.150 E(ELEC)=-22744.779 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=25.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.374 grad(E)=0.313 E(BOND)=572.892 E(ANGL)=235.423 | | E(DIHE)=2235.999 E(IMPR)=67.043 E(VDW )=1783.965 E(ELEC)=-22744.508 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=25.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17821.404 grad(E)=0.409 E(BOND)=572.840 E(ANGL)=235.335 | | E(DIHE)=2236.009 E(IMPR)=67.100 E(VDW )=1783.888 E(ELEC)=-22744.393 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=25.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.613 grad(E)=0.610 E(BOND)=572.792 E(ANGL)=235.274 | | E(DIHE)=2236.023 E(IMPR)=67.171 E(VDW )=1783.583 E(ELEC)=-22744.279 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=25.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17821.647 grad(E)=0.430 E(BOND)=572.789 E(ANGL)=235.280 | | E(DIHE)=2236.018 E(IMPR)=67.091 E(VDW )=1783.665 E(ELEC)=-22744.311 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=25.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 10 ========== set-i-atoms 61 ALA HA set-j-atoms 62 GLY HN R= 3.278 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.258 E(NOE)= 3.329 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.348 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.238 E(NOE)= 2.822 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.753 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 10 ========== set-i-atoms 61 ALA HA set-j-atoms 62 GLY HN R= 3.278 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.258 E(NOE)= 3.329 ========== spectrum 1 restraint 11 ========== set-i-atoms 2 ALA HA set-j-atoms 3 GLU HN R= 2.743 NOE= 0.00 (- 0.00/+ 2.55) Delta= -0.193 E(NOE)= 1.867 ========== spectrum 1 restraint 73 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB2 R= 3.713 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.071 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.070 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.180 E(NOE)= 1.615 ========== spectrum 1 restraint 174 ========== set-i-atoms 23 LYS HG2 set-j-atoms 24 ALA HN R= 4.432 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 442 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB2 R= 3.710 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 479 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.880 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 482 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.432 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.771 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.348 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.238 E(NOE)= 2.822 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 601 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.470 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.430 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.160 E(NOE)= 1.278 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.582 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.142 E(NOE)= 1.006 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 16 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 16 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.212570E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.558 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.557919 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 2 C | 3 N ) 1.279 1.329 -0.050 0.637 250.000 ( 4 CA | 4 CB ) 1.600 1.540 0.060 0.889 250.000 ( 61 C | 62 N ) 1.261 1.329 -0.068 1.167 250.000 ( 78 CA | 78 CB ) 1.595 1.540 0.055 0.744 250.000 ( 91 N | 91 CA ) 1.404 1.458 -0.054 0.738 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189978E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 C | 3 N | 3 HN ) 113.011 119.249 -6.238 0.593 50.000 ( 4 N | 4 CA | 4 C ) 102.438 111.140 -8.701 5.766 250.000 ( 5 N | 5 CA | 5 C ) 105.086 111.140 -6.053 2.790 250.000 ( 7 HN | 7 N | 7 CA ) 112.939 119.237 -6.297 0.604 50.000 ( 7 N | 7 CA | 7 C ) 104.150 111.140 -6.989 3.720 250.000 ( 11 CA | 11 CB | 11 CG ) 119.678 114.059 5.619 2.404 250.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.599 120.002 -5.403 0.445 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 113.928 120.002 -6.074 0.562 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 104.130 109.500 -5.370 0.439 50.000 ( 32 CB | 32 OG | 32 HG ) 103.803 109.497 -5.694 0.494 50.000 ( 34 HN | 34 N | 34 CA ) 114.052 119.237 -5.185 0.409 50.000 ( 34 CB | 34 CG | 34 HG ) 102.484 109.249 -6.765 0.697 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.245 108.128 5.117 0.399 50.000 ( 44 CD | 44 NE | 44 HE ) 112.882 118.099 -5.217 0.415 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.981 120.002 -5.020 0.384 50.000 ( 52 C | 53 N | 53 CA ) 126.942 121.654 5.288 2.130 250.000 ( 57 CE | 57 NZ | 57 HZ1 ) 115.019 109.469 5.550 0.469 50.000 ( 61 HA | 61 CA | 61 C ) 103.772 108.991 -5.219 0.415 50.000 ( 62 HN | 62 N | 62 CA ) 125.728 119.730 5.999 0.548 50.000 ( 61 C | 62 N | 62 HN ) 110.964 119.249 -8.285 1.045 50.000 ( 65 CA | 65 CB | 65 HB2 ) 103.601 109.283 -5.683 0.492 50.000 ( 66 C | 67 N | 67 CA ) 127.656 121.654 6.002 2.743 250.000 ( 75 CD | 75 NE | 75 HE ) 112.754 118.099 -5.345 0.435 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 113.780 120.002 -6.222 0.590 50.000 ( 77 C | 78 N | 78 CA ) 126.923 121.654 5.269 2.114 250.000 ( 81 HN | 81 N | 81 CA ) 112.102 119.237 -7.134 0.775 50.000 ( 91 CA | 91 CB | 91 HB ) 103.246 108.278 -5.031 0.386 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.127 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12736 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 166.959 180.000 13.041 5.180 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -170.616 180.000 -9.384 2.682 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 171.432 180.000 8.568 2.236 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.876 180.000 5.124 0.800 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.443 180.000 -5.557 0.941 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.404 180.000 9.596 2.805 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.769 180.000 5.231 0.834 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.675 180.000 5.325 0.864 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.729 180.000 5.271 0.846 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.997 180.000 -5.003 0.762 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.559 180.000 -5.441 0.902 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 172.237 180.000 7.763 1.836 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -170.596 180.000 -9.404 2.694 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.784 180.000 -6.216 1.177 100.000 0 ( 75 NE | 75 CD | 75 CZ | 75 HE ) 5.060 0.005 -5.055 2.335 300.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.926 180.000 -5.074 0.784 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -170.645 180.000 -9.355 2.666 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.911 180.000 6.089 1.129 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.919 180.000 -5.081 0.786 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.668 180.000 -5.332 0.866 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.483 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48324 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 4793 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4793 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 159031 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3565.482 grad(E)=3.068 E(BOND)=52.167 E(ANGL)=194.282 | | E(DIHE)=447.204 E(IMPR)=67.091 E(VDW )=-371.679 E(ELEC)=-3982.368 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=25.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4793 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_1.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= 4793 current= 0 HEAP: maximum use= 2445983 current use= 822672 X-PLOR: total CPU time= 882.0900 s X-PLOR: entry time at 08:26:14 12-Jan-04 X-PLOR: exit time at 08:40:57 12-Jan-04