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 02:08:10 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3317.33 COOR>REMARK E-NOE_restraints: 16.6705 COOR>REMARK E-CDIH_restraints: 0.315689 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.71847E-02 COOR>REMARK RMS-CDIH_restraints: 0.20609 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 1 10 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 08:18:50 created by user: COOR>ATOM 1 HA GLU 1 2.617 -0.933 -1.300 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.134 0.091 -2.450 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.420000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.494000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.111000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.823000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.272000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.650000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1706(MAXA= 36000) NBOND= 1678(MAXB= 36000) NTHETA= 2965(MAXT= 36000) NGRP= 143(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= 2354(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 3181(MAXT= 36000) NGRP= 359(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= 1805(MAXA= 36000) NBOND= 1744(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 176(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= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(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= 1805(MAXA= 36000) NBOND= 1744(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 176(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= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(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= 1805(MAXA= 36000) NBOND= 1744(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 176(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= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(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= 2000(MAXA= 36000) NBOND= 1874(MAXB= 36000) NTHETA= 3063(MAXT= 36000) NGRP= 241(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= 2648(MAXA= 36000) NBOND= 2306(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 457(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= 2132(MAXA= 36000) NBOND= 1962(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 285(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= 2780(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 501(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= 2132(MAXA= 36000) NBOND= 1962(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 285(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= 2780(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 501(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= 2132(MAXA= 36000) NBOND= 1962(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 285(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= 2780(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 501(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= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2177(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 300(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= 2825(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2201(MAXA= 36000) NBOND= 2008(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 308(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= 2849(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2408(MAXA= 36000) NBOND= 2146(MAXB= 36000) NTHETA= 3199(MAXT= 36000) NGRP= 377(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= 3056(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2585(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 436(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= 3233(MAXA= 36000) NBOND= 2696(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 652(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= 2585(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 436(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= 3233(MAXA= 36000) NBOND= 2696(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2774(MAXA= 36000) NBOND= 2390(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3422(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2867(MAXA= 36000) NBOND= 2452(MAXB= 36000) NTHETA= 3352(MAXT= 36000) NGRP= 530(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= 3515(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 3568(MAXT= 36000) NGRP= 746(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= 3059(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 594(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= 3707(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 810(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= 3059(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 594(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= 3707(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 810(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= 3380(MAXA= 36000) NBOND= 2794(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 701(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= 4028(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 917(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 4127(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 950(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 4127(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 950(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 4127(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 950(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 4127(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 950(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 4127(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 950(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 4127(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 950(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= 3482(MAXA= 36000) NBOND= 2862(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 735(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= 4130(MAXA= 36000) NBOND= 3294(MAXB= 36000) NTHETA= 3773(MAXT= 36000) NGRP= 951(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= 3572(MAXA= 36000) NBOND= 2922(MAXB= 36000) NTHETA= 3587(MAXT= 36000) NGRP= 765(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= 4220(MAXA= 36000) NBOND= 3354(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 981(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= 3590(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 771(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= 4238(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 987(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= 3590(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 771(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= 4238(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 987(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= 3746(MAXA= 36000) NBOND= 3038(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 823(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= 4394(MAXA= 36000) NBOND= 3470(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 1039(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= 3911(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 878(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4088(MAXA= 36000) NBOND= 3266(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 937(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= 4736(MAXA= 36000) NBOND= 3698(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1153(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= 4088(MAXA= 36000) NBOND= 3266(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 937(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= 4736(MAXA= 36000) NBOND= 3698(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1153(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= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(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= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4424(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 1049(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= 5072(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1265(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4574(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 1099(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= 5222(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1315(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= 4589(MAXA= 36000) NBOND= 3600(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 1104(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= 5237(MAXA= 36000) NBOND= 4032(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 1320(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= 4679(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 1134(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= 5327(MAXA= 36000) NBOND= 4092(MAXB= 36000) NTHETA= 4172(MAXT= 36000) NGRP= 1350(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= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(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= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(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= 4724(MAXA= 36000) NBOND= 3690(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1149(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= 5372(MAXA= 36000) NBOND= 4122(MAXB= 36000) NTHETA= 4187(MAXT= 36000) NGRP= 1365(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5483(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1402(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= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4835(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 3 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN: 2 atoms have been selected out of 4835 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 4835 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4835 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 4835 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4835 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4835 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4835 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3249 atoms have been selected out of 4835 SELRPN: 3249 atoms have been selected out of 4835 SELRPN: 3249 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4835 SELRPN: 1586 atoms have been selected out of 4835 SELRPN: 1586 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9747 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12244 exclusions, 4145 interactions(1-4) and 8099 GB exclusions NBONDS: found 464630 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9016.198 grad(E)=15.984 E(BOND)=235.791 E(ANGL)=100.079 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=986.404 E(ELEC)=-11115.023 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9103.660 grad(E)=14.851 E(BOND)=240.826 E(ANGL)=107.543 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=977.898 E(ELEC)=-11206.479 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9216.447 grad(E)=14.518 E(BOND)=317.530 E(ANGL)=218.509 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=953.457 E(ELEC)=-11482.494 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9365.877 grad(E)=13.697 E(BOND)=427.230 E(ANGL)=150.907 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=933.988 E(ELEC)=-11654.554 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9433.810 grad(E)=13.947 E(BOND)=641.430 E(ANGL)=108.013 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=911.836 E(ELEC)=-11871.642 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9648.917 grad(E)=13.660 E(BOND)=680.178 E(ANGL)=110.758 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=912.187 E(ELEC)=-12128.592 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9784.500 grad(E)=15.020 E(BOND)=959.104 E(ANGL)=130.701 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=926.136 E(ELEC)=-12576.992 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10130.679 grad(E)=17.005 E(BOND)=822.264 E(ANGL)=183.054 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=969.096 E(ELEC)=-12881.645 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10130.756 grad(E)=16.904 E(BOND)=822.416 E(ANGL)=179.526 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=968.042 E(ELEC)=-12877.293 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10499.378 grad(E)=15.294 E(BOND)=789.692 E(ANGL)=171.584 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1008.289 E(ELEC)=-13245.494 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10500.297 grad(E)=15.099 E(BOND)=785.453 E(ANGL)=161.431 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1005.103 E(ELEC)=-13228.836 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10631.121 grad(E)=14.234 E(BOND)=564.587 E(ANGL)=142.923 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=992.987 E(ELEC)=-13108.169 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10638.387 grad(E)=13.695 E(BOND)=594.544 E(ANGL)=126.445 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=994.919 E(ELEC)=-13130.847 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10700.176 grad(E)=13.338 E(BOND)=516.230 E(ANGL)=111.297 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=991.982 E(ELEC)=-13096.237 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10717.387 grad(E)=13.616 E(BOND)=466.883 E(ANGL)=115.333 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=989.857 E(ELEC)=-13066.012 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10770.031 grad(E)=13.912 E(BOND)=407.605 E(ANGL)=192.782 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=972.794 E(ELEC)=-13119.764 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10773.453 grad(E)=13.581 E(BOND)=416.799 E(ANGL)=166.441 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=975.872 E(ELEC)=-13109.117 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10859.366 grad(E)=13.461 E(BOND)=378.638 E(ANGL)=161.992 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=967.728 E(ELEC)=-13144.276 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10950.754 grad(E)=14.284 E(BOND)=384.032 E(ANGL)=162.394 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=958.594 E(ELEC)=-13232.325 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11153.732 grad(E)=14.520 E(BOND)=513.021 E(ANGL)=141.925 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=931.558 E(ELEC)=-13516.787 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11157.762 grad(E)=14.863 E(BOND)=548.344 E(ANGL)=151.068 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=929.775 E(ELEC)=-13563.501 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11210.570 grad(E)=15.074 E(BOND)=854.201 E(ANGL)=168.742 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=896.589 E(ELEC)=-13906.654 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11276.700 grad(E)=13.421 E(BOND)=685.265 E(ANGL)=114.394 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=907.645 E(ELEC)=-13760.556 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11316.379 grad(E)=13.253 E(BOND)=631.666 E(ANGL)=113.200 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=904.270 E(ELEC)=-13742.067 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11345.672 grad(E)=13.511 E(BOND)=568.611 E(ANGL)=118.571 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=898.593 E(ELEC)=-13707.999 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 464926 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11388.747 grad(E)=14.322 E(BOND)=518.767 E(ANGL)=172.088 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=906.243 E(ELEC)=-13762.396 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11396.782 grad(E)=13.679 E(BOND)=528.577 E(ANGL)=141.746 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=903.480 E(ELEC)=-13747.137 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11467.677 grad(E)=13.645 E(BOND)=500.754 E(ANGL)=150.986 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=919.270 E(ELEC)=-13815.240 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11479.932 grad(E)=14.001 E(BOND)=503.677 E(ANGL)=167.232 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=933.640 E(ELEC)=-13861.033 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11525.879 grad(E)=13.983 E(BOND)=470.740 E(ANGL)=132.887 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=945.613 E(ELEC)=-13851.671 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11536.485 grad(E)=13.376 E(BOND)=477.199 E(ANGL)=122.753 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=941.532 E(ELEC)=-13854.520 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11574.916 grad(E)=13.247 E(BOND)=483.760 E(ANGL)=119.408 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=945.079 E(ELEC)=-13899.715 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11641.330 grad(E)=13.856 E(BOND)=573.093 E(ANGL)=141.638 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=968.231 E(ELEC)=-14100.843 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 465246 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11654.226 grad(E)=15.050 E(BOND)=740.155 E(ANGL)=180.806 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1018.876 E(ELEC)=-14370.615 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11702.240 grad(E)=13.640 E(BOND)=641.962 E(ANGL)=134.436 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=991.124 E(ELEC)=-14246.314 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11771.411 grad(E)=13.393 E(BOND)=563.418 E(ANGL)=118.410 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1007.490 E(ELEC)=-14237.280 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11778.590 grad(E)=13.694 E(BOND)=540.214 E(ANGL)=122.614 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1015.397 E(ELEC)=-14233.368 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11830.882 grad(E)=13.803 E(BOND)=513.246 E(ANGL)=148.659 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1046.759 E(ELEC)=-14316.098 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11839.099 grad(E)=13.398 E(BOND)=511.165 E(ANGL)=129.767 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1037.776 E(ELEC)=-14294.359 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11882.334 grad(E)=13.231 E(BOND)=466.993 E(ANGL)=132.283 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1028.319 E(ELEC)=-14286.480 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- 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 4835 X-PLOR> vector do (refx=x) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1862 atoms have been selected out of 4835 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4835 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4835 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4835 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4835 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4835 SELRPN: 0 atoms have been selected out of 4835 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14505 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12244 exclusions, 4145 interactions(1-4) and 8099 GB exclusions NBONDS: found 465347 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 =-11882.334 grad(E)=13.231 E(BOND)=466.993 E(ANGL)=132.283 | | E(DIHE)=716.375 E(IMPR)=43.191 E(VDW )=1028.319 E(ELEC)=-14286.480 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=16.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11895.416 grad(E)=12.933 E(BOND)=457.123 E(ANGL)=131.518 | | E(DIHE)=716.348 E(IMPR)=42.988 E(VDW )=1026.790 E(ELEC)=-14287.123 | | E(HARM)=0.000 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=16.631 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11999.730 grad(E)=10.338 E(BOND)=380.598 E(ANGL)=125.424 | | E(DIHE)=716.103 E(IMPR)=41.222 E(VDW )=1013.244 E(ELEC)=-14292.904 | | E(HARM)=0.050 E(CDIH)=0.258 E(NCS )=0.000 E(NOE )=16.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12176.113 grad(E)=6.060 E(BOND)=292.075 E(ANGL)=115.172 | | E(DIHE)=715.122 E(IMPR)=35.484 E(VDW )=964.813 E(ELEC)=-14314.931 | | E(HARM)=0.985 E(CDIH)=0.201 E(NCS )=0.000 E(NOE )=14.966 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12272.957 grad(E)=4.298 E(BOND)=276.229 E(ANGL)=110.974 | | E(DIHE)=714.135 E(IMPR)=29.760 E(VDW )=924.844 E(ELEC)=-14344.223 | | E(HARM)=1.539 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=13.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12278.054 grad(E)=6.569 E(BOND)=318.144 E(ANGL)=113.847 | | E(DIHE)=712.814 E(IMPR)=68.048 E(VDW )=877.200 E(ELEC)=-14383.523 | | E(HARM)=3.074 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=11.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12451.974 grad(E)=4.976 E(BOND)=341.877 E(ANGL)=121.840 | | E(DIHE)=710.068 E(IMPR)=50.664 E(VDW )=789.240 E(ELEC)=-14485.648 | | E(HARM)=8.922 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=7.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-12463.271 grad(E)=6.176 E(BOND)=375.324 E(ANGL)=133.464 | | E(DIHE)=709.193 E(IMPR)=48.997 E(VDW )=765.716 E(ELEC)=-14519.500 | | E(HARM)=11.859 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=6.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12565.467 grad(E)=6.822 E(BOND)=391.453 E(ANGL)=162.241 | | E(DIHE)=705.861 E(IMPR)=45.030 E(VDW )=700.894 E(ELEC)=-14603.836 | | E(HARM)=24.166 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12577.418 grad(E)=5.246 E(BOND)=358.885 E(ANGL)=150.950 | | E(DIHE)=706.642 E(IMPR)=45.012 E(VDW )=714.752 E(ELEC)=-14583.371 | | E(HARM)=20.562 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12658.166 grad(E)=5.041 E(BOND)=330.470 E(ANGL)=160.033 | | E(DIHE)=704.339 E(IMPR)=46.476 E(VDW )=684.528 E(ELEC)=-14619.697 | | E(HARM)=28.784 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.273 grad(E)=4.475 E(BOND)=325.306 E(ANGL)=158.219 | | E(DIHE)=704.575 E(IMPR)=46.216 E(VDW )=687.449 E(ELEC)=-14615.931 | | E(HARM)=27.816 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12741.373 grad(E)=3.120 E(BOND)=291.753 E(ANGL)=176.586 | | E(DIHE)=702.321 E(IMPR)=47.332 E(VDW )=662.144 E(ELEC)=-14665.688 | | E(HARM)=38.507 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12752.830 grad(E)=4.251 E(BOND)=296.312 E(ANGL)=191.760 | | E(DIHE)=701.178 E(IMPR)=48.997 E(VDW )=650.367 E(ELEC)=-14692.563 | | E(HARM)=45.376 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12807.640 grad(E)=5.384 E(BOND)=306.272 E(ANGL)=225.982 | | E(DIHE)=698.210 E(IMPR)=60.420 E(VDW )=616.854 E(ELEC)=-14791.524 | | E(HARM)=69.893 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12814.796 grad(E)=3.911 E(BOND)=288.118 E(ANGL)=214.371 | | E(DIHE)=698.913 E(IMPR)=57.189 E(VDW )=624.296 E(ELEC)=-14766.584 | | E(HARM)=63.030 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=4.460 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12886.535 grad(E)=2.836 E(BOND)=281.090 E(ANGL)=210.550 | | E(DIHE)=697.270 E(IMPR)=60.928 E(VDW )=606.699 E(ELEC)=-14824.793 | | E(HARM)=76.223 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=4.410 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12897.152 grad(E)=3.862 E(BOND)=298.104 E(ANGL)=213.587 | | E(DIHE)=696.392 E(IMPR)=63.475 E(VDW )=598.104 E(ELEC)=-14857.195 | | E(HARM)=84.636 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=4.444 | | 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= 19 ------ stepsize= 0.0007 ----------------------- | Etotal =-12964.665 grad(E)=4.615 E(BOND)=321.777 E(ANGL)=210.947 | | E(DIHE)=694.281 E(IMPR)=67.435 E(VDW )=587.441 E(ELEC)=-14960.720 | | E(HARM)=107.022 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=4.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12966.200 grad(E)=3.976 E(BOND)=311.395 E(ANGL)=209.232 | | E(DIHE)=694.542 E(IMPR)=66.781 E(VDW )=588.510 E(ELEC)=-14947.261 | | E(HARM)=103.793 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13023.924 grad(E)=4.104 E(BOND)=320.423 E(ANGL)=202.852 | | E(DIHE)=693.470 E(IMPR)=68.665 E(VDW )=587.815 E(ELEC)=-15030.368 | | E(HARM)=124.678 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-13025.657 grad(E)=3.435 E(BOND)=311.751 E(ANGL)=201.930 | | E(DIHE)=693.609 E(IMPR)=68.254 E(VDW )=587.635 E(ELEC)=-15018.247 | | E(HARM)=121.325 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=5.313 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13075.441 grad(E)=3.018 E(BOND)=308.066 E(ANGL)=184.507 | | E(DIHE)=693.022 E(IMPR)=67.056 E(VDW )=592.148 E(ELEC)=-15060.643 | | E(HARM)=132.203 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13076.186 grad(E)=3.394 E(BOND)=311.924 E(ANGL)=183.309 | | E(DIHE)=692.951 E(IMPR)=66.982 E(VDW )=592.959 E(ELEC)=-15066.516 | | E(HARM)=133.883 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13120.673 grad(E)=3.713 E(BOND)=318.997 E(ANGL)=177.909 | | E(DIHE)=692.164 E(IMPR)=66.900 E(VDW )=598.536 E(ELEC)=-15132.155 | | E(HARM)=148.558 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-13121.142 grad(E)=3.357 E(BOND)=314.951 E(ANGL)=177.576 | | E(DIHE)=692.233 E(IMPR)=66.867 E(VDW )=597.888 E(ELEC)=-15126.053 | | E(HARM)=147.077 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13170.549 grad(E)=2.885 E(BOND)=315.486 E(ANGL)=168.452 | | E(DIHE)=691.617 E(IMPR)=64.904 E(VDW )=599.996 E(ELEC)=-15181.495 | | E(HARM)=162.762 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=7.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13171.429 grad(E)=3.267 E(BOND)=320.475 E(ANGL)=168.210 | | E(DIHE)=691.526 E(IMPR)=64.686 E(VDW )=600.542 E(ELEC)=-15189.972 | | E(HARM)=165.372 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=7.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13216.039 grad(E)=3.505 E(BOND)=315.038 E(ANGL)=167.874 | | E(DIHE)=689.500 E(IMPR)=62.467 E(VDW )=604.148 E(ELEC)=-15246.518 | | E(HARM)=184.102 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=6.724 | | 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= 0.0000 ----------------------- | Etotal =-13216.203 grad(E)=3.302 E(BOND)=313.348 E(ANGL)=167.392 | | E(DIHE)=689.614 E(IMPR)=62.567 E(VDW )=603.863 E(ELEC)=-15243.285 | | E(HARM)=182.949 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=6.735 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-13256.869 grad(E)=3.343 E(BOND)=307.905 E(ANGL)=182.133 | | E(DIHE)=687.494 E(IMPR)=62.679 E(VDW )=610.222 E(ELEC)=-15319.443 | | E(HARM)=204.903 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=6.327 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-13257.260 grad(E)=3.029 E(BOND)=305.407 E(ANGL)=180.098 | | E(DIHE)=687.678 E(IMPR)=62.628 E(VDW )=609.546 E(ELEC)=-15312.665 | | E(HARM)=202.829 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13294.926 grad(E)=2.567 E(BOND)=297.458 E(ANGL)=184.885 | | E(DIHE)=686.176 E(IMPR)=62.621 E(VDW )=614.520 E(ELEC)=-15367.307 | | E(HARM)=219.767 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13295.283 grad(E)=2.825 E(BOND)=299.326 E(ANGL)=186.076 | | E(DIHE)=686.019 E(IMPR)=62.651 E(VDW )=615.143 E(ELEC)=-15373.174 | | E(HARM)=221.696 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=5.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13331.257 grad(E)=2.716 E(BOND)=303.639 E(ANGL)=190.661 | | E(DIHE)=683.579 E(IMPR)=62.671 E(VDW )=617.743 E(ELEC)=-15432.984 | | E(HARM)=236.796 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13331.530 grad(E)=2.964 E(BOND)=306.354 E(ANGL)=191.682 | | E(DIHE)=683.349 E(IMPR)=62.695 E(VDW )=618.062 E(ELEC)=-15438.669 | | E(HARM)=238.327 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13367.819 grad(E)=3.008 E(BOND)=324.831 E(ANGL)=199.957 | | E(DIHE)=681.466 E(IMPR)=63.118 E(VDW )=622.138 E(ELEC)=-15522.672 | | E(HARM)=256.403 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=5.863 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13367.819 grad(E)=2.995 E(BOND)=324.640 E(ANGL)=199.895 | | E(DIHE)=681.474 E(IMPR)=63.115 E(VDW )=622.118 E(ELEC)=-15522.321 | | E(HARM)=256.322 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=5.862 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13404.195 grad(E)=2.896 E(BOND)=332.550 E(ANGL)=200.101 | | E(DIHE)=680.027 E(IMPR)=63.449 E(VDW )=627.736 E(ELEC)=-15589.805 | | E(HARM)=274.390 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13404.197 grad(E)=2.912 E(BOND)=332.743 E(ANGL)=200.143 | | E(DIHE)=680.019 E(IMPR)=63.453 E(VDW )=627.772 E(ELEC)=-15590.185 | | E(HARM)=274.499 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14505 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13678.695 grad(E)=2.981 E(BOND)=332.743 E(ANGL)=200.143 | | E(DIHE)=680.019 E(IMPR)=63.453 E(VDW )=627.772 E(ELEC)=-15590.185 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13687.392 grad(E)=2.263 E(BOND)=325.064 E(ANGL)=199.238 | | E(DIHE)=679.841 E(IMPR)=63.548 E(VDW )=627.634 E(ELEC)=-15590.013 | | E(HARM)=0.005 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=6.253 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13697.885 grad(E)=1.964 E(BOND)=316.094 E(ANGL)=197.880 | | E(DIHE)=679.341 E(IMPR)=63.836 E(VDW )=627.274 E(ELEC)=-15589.524 | | E(HARM)=0.078 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=6.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13711.048 grad(E)=1.453 E(BOND)=305.710 E(ANGL)=193.343 | | E(DIHE)=679.282 E(IMPR)=64.248 E(VDW )=628.156 E(ELEC)=-15588.929 | | E(HARM)=0.160 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13717.680 grad(E)=2.140 E(BOND)=300.427 E(ANGL)=189.029 | | E(DIHE)=679.206 E(IMPR)=64.886 E(VDW )=629.454 E(ELEC)=-15588.117 | | E(HARM)=0.398 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13737.887 grad(E)=2.350 E(BOND)=295.063 E(ANGL)=182.624 | | E(DIHE)=679.243 E(IMPR)=65.962 E(VDW )=631.378 E(ELEC)=-15600.553 | | E(HARM)=1.210 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13737.895 grad(E)=2.399 E(BOND)=295.251 E(ANGL)=182.584 | | E(DIHE)=679.245 E(IMPR)=65.990 E(VDW )=631.424 E(ELEC)=-15600.818 | | E(HARM)=1.234 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13762.523 grad(E)=1.887 E(BOND)=295.631 E(ANGL)=182.636 | | E(DIHE)=678.308 E(IMPR)=67.926 E(VDW )=630.658 E(ELEC)=-15627.623 | | E(HARM)=2.768 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13763.776 grad(E)=2.319 E(BOND)=299.533 E(ANGL)=184.118 | | E(DIHE)=678.053 E(IMPR)=68.564 E(VDW )=630.544 E(ELEC)=-15635.185 | | E(HARM)=3.351 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=6.475 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13789.100 grad(E)=2.262 E(BOND)=307.991 E(ANGL)=190.645 | | E(DIHE)=677.003 E(IMPR)=71.096 E(VDW )=630.933 E(ELEC)=-15680.545 | | E(HARM)=6.558 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=6.715 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13789.160 grad(E)=2.376 E(BOND)=309.322 E(ANGL)=191.226 | | E(DIHE)=676.951 E(IMPR)=71.245 E(VDW )=630.978 E(ELEC)=-15682.878 | | E(HARM)=6.761 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=6.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13811.949 grad(E)=2.610 E(BOND)=322.490 E(ANGL)=203.417 | | E(DIHE)=675.734 E(IMPR)=74.236 E(VDW )=635.485 E(ELEC)=-15742.241 | | E(HARM)=11.755 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=6.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13812.208 grad(E)=2.349 E(BOND)=319.346 E(ANGL)=201.852 | | E(DIHE)=675.850 E(IMPR)=73.929 E(VDW )=635.008 E(ELEC)=-15736.543 | | E(HARM)=11.199 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13837.319 grad(E)=2.320 E(BOND)=324.978 E(ANGL)=209.773 | | E(DIHE)=674.096 E(IMPR)=75.914 E(VDW )=640.823 E(ELEC)=-15787.029 | | E(HARM)=16.820 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13837.669 grad(E)=2.609 E(BOND)=328.071 E(ANGL)=211.264 | | E(DIHE)=673.862 E(IMPR)=76.193 E(VDW )=641.659 E(ELEC)=-15793.770 | | E(HARM)=17.684 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=6.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13869.849 grad(E)=2.333 E(BOND)=329.005 E(ANGL)=218.859 | | E(DIHE)=672.015 E(IMPR)=77.484 E(VDW )=648.163 E(ELEC)=-15848.869 | | E(HARM)=25.907 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13872.290 grad(E)=3.035 E(BOND)=335.984 E(ANGL)=223.245 | | E(DIHE)=671.349 E(IMPR)=78.025 E(VDW )=650.763 E(ELEC)=-15868.926 | | E(HARM)=29.398 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13914.464 grad(E)=2.579 E(BOND)=333.373 E(ANGL)=236.454 | | E(DIHE)=668.793 E(IMPR)=79.643 E(VDW )=658.560 E(ELEC)=-15943.766 | | E(HARM)=44.630 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=5.217 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13916.470 grad(E)=3.169 E(BOND)=339.417 E(ANGL)=241.688 | | E(DIHE)=668.109 E(IMPR)=80.180 E(VDW )=660.965 E(ELEC)=-15964.291 | | E(HARM)=49.452 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13962.153 grad(E)=2.787 E(BOND)=330.043 E(ANGL)=258.455 | | E(DIHE)=664.731 E(IMPR)=80.779 E(VDW )=672.203 E(ELEC)=-16050.569 | | E(HARM)=75.169 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13962.188 grad(E)=2.862 E(BOND)=330.658 E(ANGL)=259.174 | | E(DIHE)=664.637 E(IMPR)=80.809 E(VDW )=672.563 E(ELEC)=-16053.070 | | E(HARM)=76.002 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=4.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13989.919 grad(E)=3.408 E(BOND)=330.159 E(ANGL)=261.634 | | E(DIHE)=662.441 E(IMPR)=80.879 E(VDW )=685.662 E(ELEC)=-16117.047 | | E(HARM)=99.960 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13991.791 grad(E)=2.678 E(BOND)=324.321 E(ANGL)=260.265 | | E(DIHE)=662.877 E(IMPR)=80.836 E(VDW )=682.910 E(ELEC)=-16104.124 | | E(HARM)=94.817 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-14026.049 grad(E)=2.150 E(BOND)=315.475 E(ANGL)=251.925 | | E(DIHE)=661.670 E(IMPR)=79.203 E(VDW )=694.002 E(ELEC)=-16146.568 | | E(HARM)=111.782 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14030.299 grad(E)=2.942 E(BOND)=320.584 E(ANGL)=249.817 | | E(DIHE)=661.087 E(IMPR)=78.501 E(VDW )=699.831 E(ELEC)=-16167.948 | | E(HARM)=120.994 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=5.199 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14065.813 grad(E)=3.223 E(BOND)=325.594 E(ANGL)=244.645 | | E(DIHE)=658.653 E(IMPR)=76.404 E(VDW )=715.586 E(ELEC)=-16243.834 | | E(HARM)=150.027 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14066.078 grad(E)=2.957 E(BOND)=322.977 E(ANGL)=244.481 | | E(DIHE)=658.842 E(IMPR)=76.538 E(VDW )=714.259 E(ELEC)=-16237.769 | | E(HARM)=147.555 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14102.912 grad(E)=2.423 E(BOND)=332.208 E(ANGL)=237.471 | | E(DIHE)=656.656 E(IMPR)=75.199 E(VDW )=727.113 E(ELEC)=-16314.372 | | E(HARM)=175.749 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14102.955 grad(E)=2.507 E(BOND)=333.407 E(ANGL)=237.484 | | E(DIHE)=656.580 E(IMPR)=75.169 E(VDW )=727.604 E(ELEC)=-16317.105 | | E(HARM)=176.818 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=6.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14123.130 grad(E)=2.671 E(BOND)=345.342 E(ANGL)=232.429 | | E(DIHE)=655.366 E(IMPR)=75.053 E(VDW )=737.279 E(ELEC)=-16374.220 | | E(HARM)=198.035 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14124.336 grad(E)=2.100 E(BOND)=339.009 E(ANGL)=232.711 | | E(DIHE)=655.593 E(IMPR)=75.028 E(VDW )=735.326 E(ELEC)=-16363.203 | | E(HARM)=193.793 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14143.731 grad(E)=1.691 E(BOND)=338.384 E(ANGL)=229.591 | | E(DIHE)=654.364 E(IMPR)=75.389 E(VDW )=740.392 E(ELEC)=-16394.835 | | E(HARM)=205.055 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=6.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14145.512 grad(E)=2.219 E(BOND)=342.603 E(ANGL)=229.405 | | E(DIHE)=653.873 E(IMPR)=75.594 E(VDW )=742.601 E(ELEC)=-16407.799 | | E(HARM)=209.861 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14167.255 grad(E)=2.021 E(BOND)=335.693 E(ANGL)=225.586 | | E(DIHE)=652.104 E(IMPR)=76.560 E(VDW )=751.968 E(ELEC)=-16443.877 | | E(HARM)=225.163 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=7.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14167.266 grad(E)=2.067 E(BOND)=335.875 E(ANGL)=225.598 | | E(DIHE)=652.064 E(IMPR)=76.587 E(VDW )=752.199 E(ELEC)=-16444.715 | | E(HARM)=225.534 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=7.483 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14183.927 grad(E)=2.321 E(BOND)=328.512 E(ANGL)=225.857 | | E(DIHE)=650.557 E(IMPR)=77.726 E(VDW )=760.859 E(ELEC)=-16475.350 | | E(HARM)=237.877 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=7.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14184.143 grad(E)=2.076 E(BOND)=327.827 E(ANGL)=225.506 | | E(DIHE)=650.707 E(IMPR)=77.596 E(VDW )=759.927 E(ELEC)=-16472.221 | | E(HARM)=236.567 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=7.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14202.876 grad(E)=1.796 E(BOND)=324.353 E(ANGL)=228.978 | | E(DIHE)=649.176 E(IMPR)=78.820 E(VDW )=764.243 E(ELEC)=-16504.206 | | E(HARM)=246.328 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=7.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14203.111 grad(E)=2.000 E(BOND)=325.439 E(ANGL)=229.778 | | E(DIHE)=648.987 E(IMPR)=78.993 E(VDW )=764.847 E(ELEC)=-16508.229 | | E(HARM)=247.618 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=7.280 | | 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 466835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14221.104 grad(E)=2.036 E(BOND)=330.642 E(ANGL)=235.839 | | E(DIHE)=647.373 E(IMPR)=80.226 E(VDW )=766.127 E(ELEC)=-16547.035 | | E(HARM)=256.756 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=6.885 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4835 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4835 atoms have been selected out of 4835 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1862 atoms have been selected out of 4835 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.08617 -4.63786 15.25631 velocity [A/ps] : 0.00547 -0.01027 -0.01087 ang. mom. [amu A/ps] :-138109.85055 -14694.24639 -36098.22677 kin. ener. [Kcal/mol] : 0.07323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.08617 -4.63786 15.25631 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)=-13061.668 E(kin)=1416.193 temperature=98.264 | | Etotal =-14477.860 grad(E)=2.127 E(BOND)=330.642 E(ANGL)=235.839 | | E(DIHE)=647.373 E(IMPR)=80.226 E(VDW )=766.127 E(ELEC)=-16547.035 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=6.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11733.501 E(kin)=1272.915 temperature=88.323 | | Etotal =-13006.416 grad(E)=16.180 E(BOND)=768.200 E(ANGL)=566.449 | | E(DIHE)=640.533 E(IMPR)=91.382 E(VDW )=711.525 E(ELEC)=-16258.259 | | E(HARM)=461.537 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=8.278 | | 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)=-12230.656 E(kin)=1227.514 temperature=85.172 | | Etotal =-13458.170 grad(E)=13.381 E(BOND)=604.696 E(ANGL)=462.108 | | E(DIHE)=643.942 E(IMPR)=87.614 E(VDW )=775.707 E(ELEC)=-16400.373 | | E(HARM)=356.318 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=420.293 E(kin)=147.106 temperature=10.207 | | Etotal =342.880 grad(E)=2.405 E(BOND)=77.951 E(ANGL)=73.425 | | E(DIHE)=2.440 E(IMPR)=2.939 E(VDW )=39.165 E(ELEC)=114.304 | | E(HARM)=162.244 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=0.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11901.010 E(kin)=1470.289 temperature=102.018 | | Etotal =-13371.300 grad(E)=15.518 E(BOND)=628.435 E(ANGL)=546.121 | | E(DIHE)=639.530 E(IMPR)=88.919 E(VDW )=853.296 E(ELEC)=-16567.220 | | E(HARM)=425.217 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=10.526 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11784.922 E(kin)=1476.112 temperature=102.422 | | Etotal =-13261.034 grad(E)=14.614 E(BOND)=643.275 E(ANGL)=515.391 | | E(DIHE)=638.156 E(IMPR)=91.870 E(VDW )=781.396 E(ELEC)=-16425.507 | | E(HARM)=480.960 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=9.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.426 E(kin)=103.291 temperature=7.167 | | Etotal =119.068 grad(E)=1.606 E(BOND)=72.441 E(ANGL)=53.811 | | E(DIHE)=1.100 E(IMPR)=1.401 E(VDW )=45.934 E(ELEC)=106.776 | | E(HARM)=31.057 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12007.789 E(kin)=1351.813 temperature=93.797 | | Etotal =-13359.602 grad(E)=13.998 E(BOND)=623.986 E(ANGL)=488.750 | | E(DIHE)=641.049 E(IMPR)=89.742 E(VDW )=778.552 E(ELEC)=-16412.940 | | E(HARM)=418.639 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=9.199 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=373.536 E(kin)=177.778 temperature=12.335 | | Etotal =274.932 grad(E)=2.136 E(BOND)=77.680 E(ANGL)=69.665 | | E(DIHE)=3.457 E(IMPR)=3.135 E(VDW )=42.779 E(ELEC)=111.316 | | E(HARM)=132.392 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=1.140 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11885.991 E(kin)=1531.001 temperature=106.230 | | Etotal =-13416.992 grad(E)=13.297 E(BOND)=605.789 E(ANGL)=468.176 | | E(DIHE)=653.167 E(IMPR)=89.807 E(VDW )=743.245 E(ELEC)=-16442.610 | | E(HARM)=449.805 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=11.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11911.601 E(kin)=1440.530 temperature=99.953 | | Etotal =-13352.132 grad(E)=14.205 E(BOND)=632.184 E(ANGL)=506.152 | | E(DIHE)=647.128 E(IMPR)=91.097 E(VDW )=806.012 E(ELEC)=-16478.643 | | E(HARM)=429.552 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=11.468 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.338 E(kin)=86.587 temperature=6.008 | | Etotal =84.930 grad(E)=1.384 E(BOND)=61.291 E(ANGL)=38.319 | | E(DIHE)=4.993 E(IMPR)=1.717 E(VDW )=33.644 E(ELEC)=38.808 | | E(HARM)=18.692 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11975.727 E(kin)=1381.385 temperature=95.849 | | Etotal =-13357.112 grad(E)=14.067 E(BOND)=626.718 E(ANGL)=494.550 | | E(DIHE)=643.075 E(IMPR)=90.193 E(VDW )=787.705 E(ELEC)=-16434.841 | | E(HARM)=422.277 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=9.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.545 E(kin)=159.117 temperature=11.040 | | Etotal =229.801 grad(E)=1.921 E(BOND)=72.731 E(ANGL)=61.581 | | E(DIHE)=4.948 E(IMPR)=2.818 E(VDW )=42.011 E(ELEC)=98.601 | | E(HARM)=108.757 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11981.097 E(kin)=1373.369 temperature=95.293 | | Etotal =-13354.465 grad(E)=14.600 E(BOND)=651.945 E(ANGL)=488.693 | | E(DIHE)=658.278 E(IMPR)=85.013 E(VDW )=813.756 E(ELEC)=-16497.099 | | E(HARM)=431.250 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=10.233 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11953.307 E(kin)=1454.931 temperature=100.952 | | Etotal =-13408.238 grad(E)=14.148 E(BOND)=617.238 E(ANGL)=491.509 | | E(DIHE)=658.099 E(IMPR)=89.342 E(VDW )=788.992 E(ELEC)=-16501.630 | | E(HARM)=435.251 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=9.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.044 E(kin)=60.980 temperature=4.231 | | Etotal =56.500 grad(E)=0.778 E(BOND)=52.283 E(ANGL)=25.020 | | E(DIHE)=2.201 E(IMPR)=2.823 E(VDW )=26.868 E(ELEC)=35.533 | | E(HARM)=12.129 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=1.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11970.122 E(kin)=1399.772 temperature=97.125 | | Etotal =-13369.893 grad(E)=14.087 E(BOND)=624.348 E(ANGL)=493.790 | | E(DIHE)=646.831 E(IMPR)=89.981 E(VDW )=788.027 E(ELEC)=-16451.538 | | E(HARM)=425.520 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=9.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=267.632 E(kin)=144.680 temperature=10.039 | | Etotal =202.224 grad(E)=1.709 E(BOND)=68.320 E(ANGL)=54.794 | | E(DIHE)=7.867 E(IMPR)=2.843 E(VDW )=38.787 E(ELEC)=91.889 | | E(HARM)=94.548 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.586 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.08649 -4.63748 15.25420 velocity [A/ps] : 0.01414 0.01236 0.01679 ang. mom. [amu A/ps] : 41626.43097 -59409.39624 -19999.00267 kin. ener. [Kcal/mol] : 0.18332 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: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1862 atoms have been selected out of 4835 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.08649 -4.63748 15.25420 velocity [A/ps] : 0.03188 0.00354 0.02240 ang. mom. [amu A/ps] :-175272.50676 79434.44987 -66702.84346 kin. ener. [Kcal/mol] : 0.44219 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.08649 -4.63748 15.25420 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)=-10882.897 E(kin)=2902.819 temperature=201.415 | | Etotal =-13785.715 grad(E)=14.349 E(BOND)=651.945 E(ANGL)=488.693 | | E(DIHE)=658.278 E(IMPR)=85.013 E(VDW )=813.756 E(ELEC)=-16497.099 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=10.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8993.630 E(kin)=2688.000 temperature=186.510 | | Etotal =-11681.630 grad(E)=23.805 E(BOND)=1244.677 E(ANGL)=918.981 | | E(DIHE)=658.529 E(IMPR)=93.045 E(VDW )=740.559 E(ELEC)=-16228.415 | | E(HARM)=875.970 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=10.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9739.822 E(kin)=2573.913 temperature=178.594 | | Etotal =-12313.736 grad(E)=21.405 E(BOND)=1042.580 E(ANGL)=782.079 | | E(DIHE)=659.819 E(IMPR)=90.661 E(VDW )=849.515 E(ELEC)=-16431.268 | | E(HARM)=676.955 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=11.827 | | 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)=604.580 E(kin)=180.426 temperature=12.519 | | Etotal =507.183 grad(E)=1.973 E(BOND)=106.326 E(ANGL)=101.612 | | E(DIHE)=2.693 E(IMPR)=3.339 E(VDW )=53.703 E(ELEC)=114.414 | | E(HARM)=296.841 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=1.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9096.653 E(kin)=2906.101 temperature=201.643 | | Etotal =-12002.754 grad(E)=23.728 E(BOND)=1105.858 E(ANGL)=929.189 | | E(DIHE)=649.529 E(IMPR)=97.416 E(VDW )=909.522 E(ELEC)=-16456.656 | | E(HARM)=744.073 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=13.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8999.616 E(kin)=2906.588 temperature=201.677 | | Etotal =-11906.203 grad(E)=22.947 E(BOND)=1134.317 E(ANGL)=870.636 | | E(DIHE)=653.155 E(IMPR)=97.487 E(VDW )=809.179 E(ELEC)=-16295.258 | | E(HARM)=806.522 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=13.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.502 E(kin)=103.101 temperature=7.154 | | Etotal =114.501 grad(E)=1.093 E(BOND)=77.633 E(ANGL)=63.846 | | E(DIHE)=3.255 E(IMPR)=1.929 E(VDW )=58.492 E(ELEC)=91.822 | | E(HARM)=30.477 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=1.753 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9369.719 E(kin)=2740.251 temperature=190.135 | | Etotal =-12109.970 grad(E)=22.176 E(BOND)=1088.448 E(ANGL)=826.358 | | E(DIHE)=656.487 E(IMPR)=94.074 E(VDW )=829.347 E(ELEC)=-16363.263 | | E(HARM)=741.738 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=12.829 | | 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 100 steps ----------------------- | E(kin)+E(total)=566.212 E(kin)=221.945 temperature=15.400 | | Etotal =420.349 grad(E)=1.772 E(BOND)=103.778 E(ANGL)=95.714 | | E(DIHE)=4.475 E(IMPR)=4.368 E(VDW )=59.661 E(ELEC)=124.039 | | E(HARM)=220.723 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9055.407 E(kin)=2893.704 temperature=200.783 | | Etotal =-11949.111 grad(E)=22.628 E(BOND)=1129.141 E(ANGL)=851.421 | | E(DIHE)=656.664 E(IMPR)=95.115 E(VDW )=773.744 E(ELEC)=-16280.629 | | E(HARM)=806.005 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=14.268 | | 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)=-9094.318 E(kin)=2874.204 temperature=199.430 | | Etotal =-11968.522 grad(E)=22.756 E(BOND)=1125.207 E(ANGL)=857.154 | | E(DIHE)=651.436 E(IMPR)=97.213 E(VDW )=834.404 E(ELEC)=-16320.767 | | E(HARM)=767.850 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=13.717 | | 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)=21.929 E(kin)=87.003 temperature=6.037 | | Etotal =87.838 grad(E)=0.939 E(BOND)=67.800 E(ANGL)=47.014 | | E(DIHE)=2.936 E(IMPR)=1.674 E(VDW )=42.477 E(ELEC)=45.672 | | E(HARM)=27.150 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=1.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9277.919 E(kin)=2784.902 temperature=193.234 | | Etotal =-12062.820 grad(E)=22.369 E(BOND)=1100.701 E(ANGL)=836.623 | | E(DIHE)=654.803 E(IMPR)=95.120 E(VDW )=831.033 E(ELEC)=-16349.098 | | E(HARM)=750.442 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=13.125 | | 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)=480.360 E(kin)=198.370 temperature=13.764 | | Etotal =353.289 grad(E)=1.569 E(BOND)=94.934 E(ANGL)=83.994 | | E(DIHE)=4.679 E(IMPR)=3.981 E(VDW )=54.590 E(ELEC)=106.554 | | E(HARM)=181.319 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=1.875 | | 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 467838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9182.969 E(kin)=2935.908 temperature=203.711 | | Etotal =-12118.877 grad(E)=21.751 E(BOND)=1061.397 E(ANGL)=801.315 | | E(DIHE)=658.758 E(IMPR)=96.728 E(VDW )=872.127 E(ELEC)=-16348.398 | | E(HARM)=722.895 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=12.548 | | 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)=-9112.351 E(kin)=2905.028 temperature=201.569 | | Etotal =-12017.379 grad(E)=22.700 E(BOND)=1115.682 E(ANGL)=858.145 | | E(DIHE)=657.054 E(IMPR)=97.438 E(VDW )=814.831 E(ELEC)=-16349.311 | | E(HARM)=769.419 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=15.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.672 E(kin)=63.969 temperature=4.439 | | Etotal =73.797 grad(E)=0.720 E(BOND)=60.654 E(ANGL)=40.635 | | E(DIHE)=1.262 E(IMPR)=2.066 E(VDW )=40.244 E(ELEC)=56.739 | | E(HARM)=42.414 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=1.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9236.527 E(kin)=2814.933 temperature=195.317 | | Etotal =-12051.460 grad(E)=22.452 E(BOND)=1104.446 E(ANGL)=842.003 | | E(DIHE)=655.366 E(IMPR)=95.700 E(VDW )=826.982 E(ELEC)=-16349.151 | | E(HARM)=755.186 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=13.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=422.579 E(kin)=182.323 temperature=12.651 | | Etotal =308.802 grad(E)=1.413 E(BOND)=87.870 E(ANGL)=76.098 | | E(DIHE)=4.215 E(IMPR)=3.736 E(VDW )=51.857 E(ELEC)=96.541 | | E(HARM)=158.665 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=2.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.08814 -4.63950 15.24974 velocity [A/ps] : 0.00359 0.00877 -0.00949 ang. mom. [amu A/ps] : 39573.84594-104506.12932 -2299.71704 kin. ener. [Kcal/mol] : 0.05194 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: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1862 atoms have been selected out of 4835 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.08814 -4.63950 15.24974 velocity [A/ps] : -0.01564 0.01577 -0.01689 ang. mom. [amu A/ps] : -27236.82010-290118.83875-112890.21108 kin. ener. [Kcal/mol] : 0.22502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.08814 -4.63950 15.24974 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)=-8466.433 E(kin)=4375.339 temperature=303.588 | | Etotal =-12841.772 grad(E)=21.312 E(BOND)=1061.397 E(ANGL)=801.315 | | E(DIHE)=658.758 E(IMPR)=96.728 E(VDW )=872.127 E(ELEC)=-16348.398 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=12.548 | | 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 468214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6045.726 E(kin)=4116.432 temperature=285.623 | | Etotal =-10162.158 grad(E)=29.432 E(BOND)=1754.581 E(ANGL)=1273.777 | | E(DIHE)=652.359 E(IMPR)=107.116 E(VDW )=751.593 E(ELEC)=-15965.284 | | E(HARM)=1235.217 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7062.278 E(kin)=3924.754 temperature=272.323 | | Etotal =-10987.032 grad(E)=27.017 E(BOND)=1493.841 E(ANGL)=1134.147 | | E(DIHE)=656.243 E(IMPR)=104.027 E(VDW )=862.763 E(ELEC)=-16217.047 | | E(HARM)=955.197 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=18.169 | | 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 50 steps ----------------------- | E(kin)+E(total)=798.061 E(kin)=198.147 temperature=13.749 | | Etotal =698.895 grad(E)=1.693 E(BOND)=126.089 E(ANGL)=113.704 | | E(DIHE)=1.896 E(IMPR)=4.840 E(VDW )=54.705 E(ELEC)=163.456 | | E(HARM)=414.187 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=3.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6055.518 E(kin)=4346.434 temperature=301.582 | | Etotal =-10401.952 grad(E)=29.510 E(BOND)=1611.015 E(ANGL)=1309.887 | | E(DIHE)=651.317 E(IMPR)=101.244 E(VDW )=944.855 E(ELEC)=-16158.080 | | E(HARM)=1107.221 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=19.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6030.854 E(kin)=4332.338 temperature=300.604 | | Etotal =-10363.192 grad(E)=28.783 E(BOND)=1633.866 E(ANGL)=1246.296 | | E(DIHE)=648.901 E(IMPR)=111.218 E(VDW )=824.969 E(ELEC)=-15995.088 | | E(HARM)=1139.731 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=20.205 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.497 E(kin)=87.657 temperature=6.082 | | Etotal =87.019 grad(E)=0.809 E(BOND)=80.081 E(ANGL)=54.916 | | E(DIHE)=3.517 E(IMPR)=3.516 E(VDW )=63.587 E(ELEC)=90.401 | | E(HARM)=22.018 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=1.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6546.566 E(kin)=4128.546 temperature=286.464 | | Etotal =-10675.112 grad(E)=27.900 E(BOND)=1563.854 E(ANGL)=1190.221 | | E(DIHE)=652.572 E(IMPR)=107.622 E(VDW )=843.866 E(ELEC)=-16106.067 | | E(HARM)=1047.464 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=19.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=764.546 E(kin)=254.959 temperature=17.691 | | Etotal =587.629 grad(E)=1.594 E(BOND)=126.718 E(ANGL)=105.435 | | E(DIHE)=4.632 E(IMPR)=5.551 E(VDW )=62.250 E(ELEC)=172.515 | | E(HARM)=307.459 E(CDIH)=2.467 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 468531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6154.966 E(kin)=4316.600 temperature=299.512 | | Etotal =-10471.566 grad(E)=28.268 E(BOND)=1555.351 E(ANGL)=1194.066 | | E(DIHE)=668.350 E(IMPR)=102.271 E(VDW )=783.525 E(ELEC)=-15908.070 | | E(HARM)=1111.195 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=17.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6141.966 E(kin)=4337.540 temperature=300.965 | | Etotal =-10479.506 grad(E)=28.552 E(BOND)=1606.558 E(ANGL)=1210.650 | | E(DIHE)=656.053 E(IMPR)=101.936 E(VDW )=857.796 E(ELEC)=-16004.055 | | E(HARM)=1068.248 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=17.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.341 E(kin)=80.810 temperature=5.607 | | Etotal =78.375 grad(E)=0.804 E(BOND)=64.989 E(ANGL)=43.380 | | E(DIHE)=5.127 E(IMPR)=2.226 E(VDW )=57.772 E(ELEC)=73.020 | | E(HARM)=26.540 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=2.060 | | 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)=-6411.699 E(kin)=4198.211 temperature=291.298 | | Etotal =-10609.910 grad(E)=28.117 E(BOND)=1578.088 E(ANGL)=1197.031 | | E(DIHE)=653.732 E(IMPR)=105.727 E(VDW )=848.509 E(ELEC)=-16072.063 | | E(HARM)=1054.392 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=18.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=652.956 E(kin)=234.988 temperature=16.305 | | Etotal =490.668 grad(E)=1.415 E(BOND)=111.884 E(ANGL)=90.172 | | E(DIHE)=5.076 E(IMPR)=5.421 E(VDW )=61.147 E(ELEC)=154.696 | | E(HARM)=251.697 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6243.153 E(kin)=4434.660 temperature=307.704 | | Etotal =-10677.813 grad(E)=27.634 E(BOND)=1569.963 E(ANGL)=1146.647 | | E(DIHE)=667.111 E(IMPR)=102.900 E(VDW )=915.200 E(ELEC)=-16136.014 | | E(HARM)=1033.307 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=15.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6178.933 E(kin)=4341.522 temperature=301.241 | | Etotal =-10520.455 grad(E)=28.513 E(BOND)=1606.730 E(ANGL)=1199.077 | | E(DIHE)=664.828 E(IMPR)=102.990 E(VDW )=830.841 E(ELEC)=-16043.150 | | E(HARM)=1096.365 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=15.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.842 E(kin)=60.429 temperature=4.193 | | Etotal =69.619 grad(E)=0.544 E(BOND)=65.956 E(ANGL)=36.046 | | E(DIHE)=3.686 E(IMPR)=1.227 E(VDW )=55.426 E(ELEC)=70.555 | | E(HARM)=34.145 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=1.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6353.508 E(kin)=4234.039 temperature=293.784 | | Etotal =-10587.546 grad(E)=28.216 E(BOND)=1585.249 E(ANGL)=1197.542 | | E(DIHE)=656.506 E(IMPR)=105.043 E(VDW )=844.092 E(ELEC)=-16064.835 | | E(HARM)=1064.885 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=17.762 | | 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 200 steps ----------------------- | E(kin)+E(total)=574.557 E(kin)=214.891 temperature=14.910 | | Etotal =428.110 grad(E)=1.267 E(BOND)=103.102 E(ANGL)=80.149 | | E(DIHE)=6.768 E(IMPR)=4.880 E(VDW )=60.256 E(ELEC)=139.102 | | E(HARM)=219.398 E(CDIH)=2.406 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.08757 -4.63964 15.25242 velocity [A/ps] : -0.04753 0.03945 -0.01728 ang. mom. [amu A/ps] : 73185.97977 -99422.91003 3075.87423 kin. ener. [Kcal/mol] : 1.18863 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: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1862 atoms have been selected out of 4835 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.08757 -4.63964 15.25242 velocity [A/ps] : 0.01365 0.01543 0.03421 ang. mom. [amu A/ps] : -17286.11551 2566.20261 -69717.71187 kin. ener. [Kcal/mol] : 0.46071 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.08757 -4.63964 15.25242 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)=-6015.349 E(kin)=5695.771 temperature=395.208 | | Etotal =-11711.121 grad(E)=27.107 E(BOND)=1569.963 E(ANGL)=1146.647 | | E(DIHE)=667.111 E(IMPR)=102.900 E(VDW )=915.200 E(ELEC)=-16136.014 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=15.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3141.801 E(kin)=5644.249 temperature=391.633 | | Etotal =-8786.050 grad(E)=34.233 E(BOND)=2181.112 E(ANGL)=1555.190 | | E(DIHE)=657.594 E(IMPR)=113.817 E(VDW )=722.180 E(ELEC)=-15640.125 | | E(HARM)=1594.051 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=22.884 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4341.763 E(kin)=5295.664 temperature=367.446 | | Etotal =-9637.428 grad(E)=32.125 E(BOND)=1952.562 E(ANGL)=1436.200 | | E(DIHE)=663.501 E(IMPR)=112.436 E(VDW )=843.391 E(ELEC)=-15887.493 | | E(HARM)=1210.695 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=21.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=965.388 E(kin)=236.884 temperature=16.436 | | Etotal =845.831 grad(E)=1.650 E(BOND)=145.001 E(ANGL)=111.828 | | E(DIHE)=2.332 E(IMPR)=3.166 E(VDW )=71.477 E(ELEC)=169.220 | | E(HARM)=535.030 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3162.196 E(kin)=5740.237 temperature=398.293 | | Etotal =-8902.433 grad(E)=34.599 E(BOND)=2152.831 E(ANGL)=1610.665 | | E(DIHE)=656.723 E(IMPR)=109.401 E(VDW )=1000.156 E(ELEC)=-15922.491 | | E(HARM)=1471.993 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=13.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3160.528 E(kin)=5771.742 temperature=400.479 | | Etotal =-8932.270 grad(E)=33.884 E(BOND)=2132.028 E(ANGL)=1559.307 | | E(DIHE)=658.430 E(IMPR)=113.254 E(VDW )=847.127 E(ELEC)=-15728.805 | | E(HARM)=1458.155 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=20.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.312 E(kin)=79.916 temperature=5.545 | | Etotal =83.242 grad(E)=0.574 E(BOND)=76.598 E(ANGL)=43.412 | | E(DIHE)=3.519 E(IMPR)=3.785 E(VDW )=83.963 E(ELEC)=85.230 | | E(HARM)=49.962 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3751.146 E(kin)=5533.703 temperature=383.962 | | Etotal =-9284.849 grad(E)=33.004 E(BOND)=2042.295 E(ANGL)=1497.754 | | E(DIHE)=660.965 E(IMPR)=112.845 E(VDW )=845.259 E(ELEC)=-15808.149 | | E(HARM)=1334.425 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=20.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=903.017 E(kin)=296.501 temperature=20.573 | | Etotal =696.772 grad(E)=1.517 E(BOND)=146.623 E(ANGL)=104.804 | | E(DIHE)=3.917 E(IMPR)=3.513 E(VDW )=77.992 E(ELEC)=155.709 | | E(HARM)=399.607 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3174.726 E(kin)=5691.598 temperature=394.918 | | Etotal =-8866.324 grad(E)=34.086 E(BOND)=2112.798 E(ANGL)=1577.407 | | E(DIHE)=660.719 E(IMPR)=106.374 E(VDW )=797.692 E(ELEC)=-15583.931 | | E(HARM)=1432.071 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=22.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3218.410 E(kin)=5764.371 temperature=399.967 | | Etotal =-8982.781 grad(E)=33.759 E(BOND)=2107.188 E(ANGL)=1566.232 | | E(DIHE)=658.653 E(IMPR)=109.488 E(VDW )=878.663 E(ELEC)=-15739.132 | | E(HARM)=1408.188 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=19.479 | | 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)=38.627 E(kin)=81.941 temperature=5.686 | | Etotal =88.288 grad(E)=0.643 E(BOND)=51.784 E(ANGL)=36.551 | | E(DIHE)=1.660 E(IMPR)=2.305 E(VDW )=82.963 E(ELEC)=115.995 | | E(HARM)=33.014 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3573.567 E(kin)=5610.592 temperature=389.297 | | Etotal =-9184.160 grad(E)=33.256 E(BOND)=2063.926 E(ANGL)=1520.580 | | E(DIHE)=660.194 E(IMPR)=111.726 E(VDW )=856.394 E(ELEC)=-15785.143 | | E(HARM)=1359.013 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=20.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=779.225 E(kin)=269.575 temperature=18.705 | | Etotal =588.673 grad(E)=1.341 E(BOND)=127.129 E(ANGL)=93.861 | | E(DIHE)=3.512 E(IMPR)=3.536 E(VDW )=81.225 E(ELEC)=147.333 | | E(HARM)=328.678 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3252.941 E(kin)=5863.818 temperature=406.868 | | Etotal =-9116.759 grad(E)=33.374 E(BOND)=2066.266 E(ANGL)=1476.357 | | E(DIHE)=673.759 E(IMPR)=110.814 E(VDW )=894.670 E(ELEC)=-15710.335 | | E(HARM)=1348.406 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=17.099 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3184.680 E(kin)=5781.846 temperature=401.180 | | Etotal =-8966.526 grad(E)=33.842 E(BOND)=2112.640 E(ANGL)=1537.543 | | E(DIHE)=673.786 E(IMPR)=113.416 E(VDW )=837.607 E(ELEC)=-15673.881 | | E(HARM)=1399.118 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=23.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.401 E(kin)=44.833 temperature=3.111 | | Etotal =59.351 grad(E)=0.345 E(BOND)=52.084 E(ANGL)=36.167 | | E(DIHE)=4.982 E(IMPR)=3.364 E(VDW )=39.501 E(ELEC)=59.749 | | E(HARM)=25.367 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3476.345 E(kin)=5653.406 temperature=392.268 | | Etotal =-9129.751 grad(E)=33.402 E(BOND)=2076.105 E(ANGL)=1524.821 | | E(DIHE)=663.592 E(IMPR)=112.148 E(VDW )=851.697 E(ELEC)=-15757.328 | | E(HARM)=1369.039 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=21.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=695.657 E(kin)=245.976 temperature=17.067 | | Etotal =519.291 grad(E)=1.201 E(BOND)=115.085 E(ANGL)=83.597 | | E(DIHE)=7.077 E(IMPR)=3.569 E(VDW )=73.514 E(ELEC)=139.620 | | E(HARM)=285.455 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09037 -4.63924 15.25431 velocity [A/ps] : -0.02452 0.07266 -0.03309 ang. mom. [amu A/ps] : 137276.85167-199420.66220 -68469.23271 kin. ener. [Kcal/mol] : 2.01523 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: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1862 atoms have been selected out of 4835 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09037 -4.63924 15.25431 velocity [A/ps] : -0.03289 0.00543 0.01919 ang. mom. [amu A/ps] : 273774.87078 17615.81896 -70730.99750 kin. ener. [Kcal/mol] : 0.42743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09037 -4.63924 15.25431 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)=-3288.175 E(kin)=7176.990 temperature=497.984 | | Etotal =-10465.165 grad(E)=32.843 E(BOND)=2066.266 E(ANGL)=1476.357 | | E(DIHE)=673.759 E(IMPR)=110.814 E(VDW )=894.670 E(ELEC)=-15710.335 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=17.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-69.044 E(kin)=7037.462 temperature=488.302 | | Etotal =-7106.506 grad(E)=39.099 E(BOND)=2686.293 E(ANGL)=1959.738 | | E(DIHE)=665.507 E(IMPR)=111.561 E(VDW )=647.438 E(ELEC)=-15154.669 | | E(HARM)=1939.367 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.829 E(kin)=6676.567 temperature=463.261 | | Etotal =-8179.396 grad(E)=36.967 E(BOND)=2431.726 E(ANGL)=1795.568 | | E(DIHE)=670.753 E(IMPR)=110.829 E(VDW )=808.380 E(ELEC)=-15460.716 | | E(HARM)=1430.563 E(CDIH)=9.095 E(NCS )=0.000 E(NOE )=24.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1083.331 E(kin)=236.704 temperature=16.424 | | Etotal =991.030 grad(E)=1.602 E(BOND)=164.638 E(ANGL)=123.242 | | E(DIHE)=4.737 E(IMPR)=2.724 E(VDW )=105.735 E(ELEC)=193.204 | | E(HARM)=657.965 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-267.816 E(kin)=7219.264 temperature=500.917 | | Etotal =-7487.080 grad(E)=39.152 E(BOND)=2674.604 E(ANGL)=1955.132 | | E(DIHE)=659.307 E(IMPR)=113.835 E(VDW )=850.997 E(ELEC)=-15452.639 | | E(HARM)=1686.714 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=16.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-139.957 E(kin)=7245.171 temperature=502.714 | | Etotal =-7385.128 grad(E)=38.834 E(BOND)=2654.330 E(ANGL)=1927.874 | | E(DIHE)=662.348 E(IMPR)=113.928 E(VDW )=779.159 E(ELEC)=-15285.361 | | E(HARM)=1731.120 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=20.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.128 E(kin)=93.569 temperature=6.492 | | Etotal =121.205 grad(E)=0.610 E(BOND)=64.378 E(ANGL)=55.294 | | E(DIHE)=3.249 E(IMPR)=5.282 E(VDW )=79.257 E(ELEC)=84.437 | | E(HARM)=64.042 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-821.393 E(kin)=6960.869 temperature=482.988 | | Etotal =-7782.262 grad(E)=37.901 E(BOND)=2543.028 E(ANGL)=1861.721 | | E(DIHE)=666.551 E(IMPR)=112.378 E(VDW )=793.770 E(ELEC)=-15373.039 | | E(HARM)=1580.841 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=22.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1026.599 E(kin)=336.481 temperature=23.347 | | Etotal =810.019 grad(E)=1.530 E(BOND)=167.372 E(ANGL)=116.186 | | E(DIHE)=5.844 E(IMPR)=4.479 E(VDW )=94.574 E(ELEC)=172.962 | | E(HARM)=491.012 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-280.577 E(kin)=7147.854 temperature=495.962 | | Etotal =-7428.431 grad(E)=38.912 E(BOND)=2645.975 E(ANGL)=1991.036 | | E(DIHE)=664.432 E(IMPR)=110.858 E(VDW )=755.641 E(ELEC)=-15318.294 | | E(HARM)=1696.069 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=19.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-278.797 E(kin)=7205.421 temperature=499.956 | | Etotal =-7484.219 grad(E)=38.668 E(BOND)=2634.496 E(ANGL)=1914.858 | | E(DIHE)=664.449 E(IMPR)=117.795 E(VDW )=819.246 E(ELEC)=-15374.151 | | E(HARM)=1708.710 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=20.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.335 E(kin)=52.747 temperature=3.660 | | Etotal =51.392 grad(E)=0.308 E(BOND)=51.296 E(ANGL)=41.989 | | E(DIHE)=3.840 E(IMPR)=3.984 E(VDW )=59.166 E(ELEC)=52.556 | | E(HARM)=10.882 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=2.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-640.528 E(kin)=7042.387 temperature=488.644 | | Etotal =-7682.914 grad(E)=38.156 E(BOND)=2573.517 E(ANGL)=1879.433 | | E(DIHE)=665.850 E(IMPR)=114.184 E(VDW )=802.262 E(ELEC)=-15373.410 | | E(HARM)=1623.464 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=876.393 E(kin)=299.495 temperature=20.781 | | Etotal =676.787 grad(E)=1.313 E(BOND)=146.328 E(ANGL)=101.068 | | E(DIHE)=5.354 E(IMPR)=5.018 E(VDW )=85.287 E(ELEC)=144.447 | | E(HARM)=405.465 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-272.726 E(kin)=7431.145 temperature=515.618 | | Etotal =-7703.870 grad(E)=37.703 E(BOND)=2506.840 E(ANGL)=1898.008 | | E(DIHE)=678.078 E(IMPR)=119.239 E(VDW )=798.889 E(ELEC)=-15307.007 | | E(HARM)=1571.791 E(CDIH)=16.191 E(NCS )=0.000 E(NOE )=14.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-300.033 E(kin)=7209.636 temperature=500.249 | | Etotal =-7509.669 grad(E)=38.562 E(BOND)=2633.109 E(ANGL)=1902.628 | | E(DIHE)=673.854 E(IMPR)=114.642 E(VDW )=819.498 E(ELEC)=-15343.876 | | E(HARM)=1661.630 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=19.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.363 E(kin)=70.729 temperature=4.908 | | Etotal =74.365 grad(E)=0.467 E(BOND)=59.295 E(ANGL)=44.360 | | E(DIHE)=3.152 E(IMPR)=4.556 E(VDW )=25.286 E(ELEC)=63.440 | | E(HARM)=31.903 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-555.404 E(kin)=7084.199 temperature=491.545 | | Etotal =-7639.603 grad(E)=38.258 E(BOND)=2588.415 E(ANGL)=1885.232 | | E(DIHE)=667.851 E(IMPR)=114.298 E(VDW )=806.571 E(ELEC)=-15366.026 | | E(HARM)=1633.006 E(CDIH)=10.107 E(NCS )=0.000 E(NOE )=20.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=773.336 E(kin)=271.604 temperature=18.846 | | Etotal =592.065 grad(E)=1.174 E(BOND)=132.679 E(ANGL)=90.851 | | E(DIHE)=6.000 E(IMPR)=4.911 E(VDW )=75.306 E(ELEC)=129.686 | | E(HARM)=351.893 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=3.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.00674 -0.07242 -0.01152 ang. mom. [amu A/ps] :-145669.08786 8675.24139-191168.69489 kin. ener. [Kcal/mol] : 1.56655 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: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4835 SELRPN: 0 atoms have been selected out of 4835 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.07529 -0.01404 0.00888 ang. mom. [amu A/ps] : -36947.09919 -22183.85970-238216.58684 kin. ener. [Kcal/mol] : 1.71742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 12244 exclusions, 4145 interactions(1-4) and 8099 GB exclusions NBONDS: found 469677 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)=-714.005 E(kin)=7205.500 temperature=499.962 | | Etotal =-7919.505 grad(E)=37.180 E(BOND)=2506.840 E(ANGL)=1898.008 | | E(DIHE)=2034.235 E(IMPR)=119.239 E(VDW )=798.889 E(ELEC)=-15307.007 | | E(HARM)=0.000 E(CDIH)=16.191 E(NCS )=0.000 E(NOE )=14.100 | | 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 469811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-690.741 E(kin)=7310.209 temperature=507.227 | | Etotal =-8000.949 grad(E)=36.618 E(BOND)=2390.430 E(ANGL)=2037.085 | | E(DIHE)=1661.812 E(IMPR)=134.567 E(VDW )=673.890 E(ELEC)=-14943.767 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=30.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-639.509 E(kin)=7205.402 temperature=499.955 | | Etotal =-7844.910 grad(E)=36.831 E(BOND)=2471.909 E(ANGL)=2011.244 | | E(DIHE)=1809.260 E(IMPR)=129.794 E(VDW )=857.102 E(ELEC)=-15165.034 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=27.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.679 E(kin)=90.164 temperature=6.256 | | Etotal =117.893 grad(E)=0.360 E(BOND)=61.829 E(ANGL)=70.995 | | E(DIHE)=107.920 E(IMPR)=5.326 E(VDW )=101.358 E(ELEC)=145.404 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=5.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-891.672 E(kin)=7248.829 temperature=502.968 | | Etotal =-8140.501 grad(E)=36.514 E(BOND)=2362.130 E(ANGL)=2078.848 | | E(DIHE)=1598.531 E(IMPR)=155.687 E(VDW )=448.468 E(ELEC)=-14829.280 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=27.588 | | 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)=-824.301 E(kin)=7229.830 temperature=501.650 | | Etotal =-8054.131 grad(E)=36.585 E(BOND)=2411.586 E(ANGL)=2063.116 | | E(DIHE)=1616.064 E(IMPR)=148.188 E(VDW )=535.918 E(ELEC)=-14877.627 | | E(HARM)=0.000 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=33.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.909 E(kin)=50.300 temperature=3.490 | | Etotal =59.468 grad(E)=0.220 E(BOND)=60.427 E(ANGL)=38.496 | | E(DIHE)=22.377 E(IMPR)=12.243 E(VDW )=82.252 E(ELEC)=59.540 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-731.905 E(kin)=7217.616 temperature=500.802 | | Etotal =-7949.521 grad(E)=36.708 E(BOND)=2441.748 E(ANGL)=2037.180 | | E(DIHE)=1712.662 E(IMPR)=138.991 E(VDW )=696.510 E(ELEC)=-15021.330 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=30.569 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.520 E(kin)=74.021 temperature=5.136 | | Etotal =140.217 grad(E)=0.323 E(BOND)=68.168 E(ANGL)=62.720 | | E(DIHE)=124.117 E(IMPR)=13.180 E(VDW )=185.227 E(ELEC)=181.643 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1161.066 E(kin)=7323.393 temperature=508.142 | | Etotal =-8484.459 grad(E)=36.006 E(BOND)=2287.561 E(ANGL)=2100.720 | | E(DIHE)=1612.369 E(IMPR)=167.779 E(VDW )=557.972 E(ELEC)=-15249.508 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-982.636 E(kin)=7240.419 temperature=502.385 | | Etotal =-8223.055 grad(E)=36.383 E(BOND)=2389.511 E(ANGL)=2119.344 | | E(DIHE)=1613.758 E(IMPR)=164.964 E(VDW )=573.442 E(ELEC)=-15133.480 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=37.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.444 E(kin)=49.261 temperature=3.418 | | Etotal =104.308 grad(E)=0.201 E(BOND)=48.901 E(ANGL)=33.398 | | E(DIHE)=5.360 E(IMPR)=5.520 E(VDW )=68.928 E(ELEC)=155.787 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-815.482 E(kin)=7225.217 temperature=501.330 | | Etotal =-8040.699 grad(E)=36.600 E(BOND)=2424.335 E(ANGL)=2064.568 | | E(DIHE)=1679.694 E(IMPR)=147.649 E(VDW )=655.487 E(ELEC)=-15058.713 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=32.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.235 E(kin)=67.654 temperature=4.694 | | Etotal =182.649 grad(E)=0.326 E(BOND)=67.093 E(ANGL)=67.041 | | E(DIHE)=111.594 E(IMPR)=16.609 E(VDW )=166.800 E(ELEC)=181.331 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1473.865 E(kin)=7224.110 temperature=501.253 | | Etotal =-8697.975 grad(E)=35.593 E(BOND)=2281.908 E(ANGL)=2117.164 | | E(DIHE)=1556.130 E(IMPR)=185.004 E(VDW )=613.872 E(ELEC)=-15525.030 | | E(HARM)=0.000 E(CDIH)=21.165 E(NCS )=0.000 E(NOE )=51.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1294.974 E(kin)=7242.570 temperature=502.534 | | Etotal =-8537.543 grad(E)=35.963 E(BOND)=2356.083 E(ANGL)=2112.279 | | E(DIHE)=1570.686 E(IMPR)=174.907 E(VDW )=638.093 E(ELEC)=-15439.144 | | E(HARM)=0.000 E(CDIH)=13.194 E(NCS )=0.000 E(NOE )=36.359 | | 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 50 steps ----------------------- | E(kin)+E(total)=102.230 E(kin)=51.190 temperature=3.552 | | Etotal =121.751 grad(E)=0.253 E(BOND)=57.307 E(ANGL)=30.487 | | E(DIHE)=21.516 E(IMPR)=4.032 E(VDW )=39.366 E(ELEC)=104.760 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=7.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-935.355 E(kin)=7229.555 temperature=501.631 | | Etotal =-8164.910 grad(E)=36.441 E(BOND)=2407.272 E(ANGL)=2076.496 | | E(DIHE)=1652.442 E(IMPR)=154.463 E(VDW )=651.139 E(ELEC)=-15153.821 | | E(HARM)=0.000 E(CDIH)=13.458 E(NCS )=0.000 E(NOE )=33.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=253.502 E(kin)=64.377 temperature=4.467 | | Etotal =273.883 grad(E)=0.414 E(BOND)=71.208 E(ANGL)=63.483 | | E(DIHE)=108.091 E(IMPR)=18.716 E(VDW )=145.982 E(ELEC)=233.540 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=6.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1784.143 E(kin)=7230.733 temperature=501.713 | | Etotal =-9014.876 grad(E)=35.014 E(BOND)=2275.366 E(ANGL)=2039.515 | | E(DIHE)=1541.506 E(IMPR)=178.451 E(VDW )=634.277 E(ELEC)=-15736.963 | | E(HARM)=0.000 E(CDIH)=21.728 E(NCS )=0.000 E(NOE )=31.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1593.678 E(kin)=7243.260 temperature=502.582 | | Etotal =-8836.938 grad(E)=35.623 E(BOND)=2326.525 E(ANGL)=2085.342 | | E(DIHE)=1547.852 E(IMPR)=185.389 E(VDW )=655.274 E(ELEC)=-15691.619 | | E(HARM)=0.000 E(CDIH)=17.214 E(NCS )=0.000 E(NOE )=37.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.387 E(kin)=51.370 temperature=3.564 | | Etotal =117.376 grad(E)=0.394 E(BOND)=54.136 E(ANGL)=41.049 | | E(DIHE)=6.809 E(IMPR)=5.778 E(VDW )=23.768 E(ELEC)=60.799 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=8.281 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1067.019 E(kin)=7232.296 temperature=501.821 | | Etotal =-8299.315 grad(E)=36.277 E(BOND)=2391.123 E(ANGL)=2078.265 | | E(DIHE)=1631.524 E(IMPR)=160.648 E(VDW )=651.966 E(ELEC)=-15261.381 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=34.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=350.050 E(kin)=62.236 temperature=4.318 | | Etotal =367.456 grad(E)=0.525 E(BOND)=75.404 E(ANGL)=59.780 | | E(DIHE)=105.387 E(IMPR)=20.974 E(VDW )=131.013 E(ELEC)=301.079 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=7.253 | | 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 495031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1781.059 E(kin)=7244.382 temperature=502.660 | | Etotal =-9025.442 grad(E)=35.077 E(BOND)=2337.876 E(ANGL)=2078.725 | | E(DIHE)=1538.991 E(IMPR)=172.042 E(VDW )=758.783 E(ELEC)=-15970.824 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=44.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1748.503 E(kin)=7206.136 temperature=500.006 | | Etotal =-8954.639 grad(E)=35.465 E(BOND)=2321.402 E(ANGL)=2078.266 | | E(DIHE)=1542.645 E(IMPR)=175.491 E(VDW )=725.214 E(ELEC)=-15848.904 | | E(HARM)=0.000 E(CDIH)=15.541 E(NCS )=0.000 E(NOE )=35.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.558 E(kin)=49.770 temperature=3.453 | | Etotal =51.602 grad(E)=0.338 E(BOND)=48.890 E(ANGL)=37.885 | | E(DIHE)=4.825 E(IMPR)=5.454 E(VDW )=57.993 E(ELEC)=72.085 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1180.600 E(kin)=7227.936 temperature=501.518 | | Etotal =-8408.536 grad(E)=36.142 E(BOND)=2379.503 E(ANGL)=2078.265 | | E(DIHE)=1616.711 E(IMPR)=163.122 E(VDW )=664.174 E(ELEC)=-15359.301 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=34.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=408.263 E(kin)=61.120 temperature=4.241 | | Etotal =415.463 grad(E)=0.583 E(BOND)=76.234 E(ANGL)=56.720 | | E(DIHE)=101.767 E(IMPR)=20.054 E(VDW )=124.937 E(ELEC)=352.631 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1862.720 E(kin)=7229.819 temperature=501.649 | | Etotal =-9092.539 grad(E)=35.190 E(BOND)=2312.054 E(ANGL)=2094.310 | | E(DIHE)=1549.857 E(IMPR)=174.237 E(VDW )=693.487 E(ELEC)=-15970.868 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=35.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1868.525 E(kin)=7215.878 temperature=500.682 | | Etotal =-9084.403 grad(E)=35.295 E(BOND)=2300.926 E(ANGL)=2084.922 | | E(DIHE)=1537.269 E(IMPR)=175.735 E(VDW )=716.859 E(ELEC)=-15958.107 | | E(HARM)=0.000 E(CDIH)=17.950 E(NCS )=0.000 E(NOE )=40.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.285 E(kin)=51.066 temperature=3.543 | | Etotal =47.888 grad(E)=0.190 E(BOND)=51.323 E(ANGL)=36.212 | | E(DIHE)=11.745 E(IMPR)=5.207 E(VDW )=37.292 E(ELEC)=29.589 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=2.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1278.875 E(kin)=7226.213 temperature=501.399 | | Etotal =-8505.088 grad(E)=36.021 E(BOND)=2368.277 E(ANGL)=2079.216 | | E(DIHE)=1605.362 E(IMPR)=164.924 E(VDW )=671.700 E(ELEC)=-15444.845 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=35.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=448.323 E(kin)=59.936 temperature=4.159 | | Etotal =451.899 grad(E)=0.620 E(BOND)=78.191 E(ANGL)=54.317 | | E(DIHE)=98.333 E(IMPR)=19.185 E(VDW )=117.975 E(ELEC)=388.093 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=6.730 | | 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 511620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2105.850 E(kin)=7211.005 temperature=500.344 | | Etotal =-9316.855 grad(E)=35.205 E(BOND)=2316.349 E(ANGL)=2040.690 | | E(DIHE)=1537.933 E(IMPR)=180.223 E(VDW )=629.110 E(ELEC)=-16074.687 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=39.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.624 E(kin)=7237.240 temperature=502.164 | | Etotal =-9225.864 grad(E)=35.171 E(BOND)=2285.055 E(ANGL)=2077.926 | | E(DIHE)=1540.090 E(IMPR)=181.304 E(VDW )=649.020 E(ELEC)=-16022.040 | | E(HARM)=0.000 E(CDIH)=20.343 E(NCS )=0.000 E(NOE )=42.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.467 E(kin)=42.717 temperature=2.964 | | Etotal =73.456 grad(E)=0.159 E(BOND)=39.493 E(ANGL)=37.111 | | E(DIHE)=7.701 E(IMPR)=4.462 E(VDW )=27.600 E(ELEC)=63.843 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=8.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1367.594 E(kin)=7227.592 temperature=501.495 | | Etotal =-8595.185 grad(E)=35.914 E(BOND)=2357.875 E(ANGL)=2079.055 | | E(DIHE)=1597.203 E(IMPR)=166.972 E(VDW )=668.865 E(ELEC)=-15516.994 | | E(HARM)=0.000 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=36.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=481.164 E(kin)=58.178 temperature=4.037 | | Etotal =485.987 grad(E)=0.647 E(BOND)=79.385 E(ANGL)=52.478 | | E(DIHE)=94.521 E(IMPR)=18.812 E(VDW )=111.039 E(ELEC)=410.776 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=7.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2182.651 E(kin)=7281.718 temperature=505.250 | | Etotal =-9464.369 grad(E)=34.826 E(BOND)=2301.883 E(ANGL)=1993.763 | | E(DIHE)=1555.841 E(IMPR)=171.315 E(VDW )=700.202 E(ELEC)=-16229.611 | | E(HARM)=0.000 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=29.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.911 E(kin)=7216.674 temperature=500.737 | | Etotal =-9290.585 grad(E)=35.107 E(BOND)=2278.211 E(ANGL)=2089.177 | | E(DIHE)=1553.438 E(IMPR)=182.636 E(VDW )=684.874 E(ELEC)=-16130.092 | | E(HARM)=0.000 E(CDIH)=16.336 E(NCS )=0.000 E(NOE )=34.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.766 E(kin)=48.973 temperature=3.398 | | Etotal =74.333 grad(E)=0.212 E(BOND)=40.386 E(ANGL)=41.995 | | E(DIHE)=8.183 E(IMPR)=3.593 E(VDW )=29.875 E(ELEC)=42.006 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=3.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1446.073 E(kin)=7226.379 temperature=501.410 | | Etotal =-8672.452 grad(E)=35.825 E(BOND)=2349.023 E(ANGL)=2080.180 | | E(DIHE)=1592.340 E(IMPR)=168.712 E(VDW )=670.644 E(ELEC)=-15585.116 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=36.075 | | 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 450 steps ----------------------- | E(kin)+E(total)=505.262 E(kin)=57.331 temperature=3.978 | | Etotal =508.247 grad(E)=0.664 E(BOND)=80.061 E(ANGL)=51.517 | | E(DIHE)=90.211 E(IMPR)=18.446 E(VDW )=105.282 E(ELEC)=432.793 | | E(HARM)=0.000 E(CDIH)=5.244 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 | ------------------------------------------------------------------------------- NBONDS: found 529857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2184.995 E(kin)=7192.771 temperature=499.079 | | Etotal =-9377.766 grad(E)=34.997 E(BOND)=2338.651 E(ANGL)=2108.860 | | E(DIHE)=1507.348 E(IMPR)=169.176 E(VDW )=713.989 E(ELEC)=-16275.370 | | E(HARM)=0.000 E(CDIH)=20.051 E(NCS )=0.000 E(NOE )=39.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.100 E(kin)=7204.260 temperature=499.876 | | Etotal =-9397.360 grad(E)=34.945 E(BOND)=2259.999 E(ANGL)=2086.501 | | E(DIHE)=1531.929 E(IMPR)=169.241 E(VDW )=706.355 E(ELEC)=-16204.442 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=39.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.179 E(kin)=40.553 temperature=2.814 | | Etotal =44.890 grad(E)=0.301 E(BOND)=53.391 E(ANGL)=45.506 | | E(DIHE)=11.051 E(IMPR)=4.602 E(VDW )=19.509 E(ELEC)=33.816 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=5.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1520.776 E(kin)=7224.167 temperature=501.257 | | Etotal =-8744.943 grad(E)=35.737 E(BOND)=2340.121 E(ANGL)=2080.812 | | E(DIHE)=1586.299 E(IMPR)=168.765 E(VDW )=674.215 E(ELEC)=-15647.049 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=36.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=529.182 E(kin)=56.273 temperature=3.905 | | Etotal =529.131 grad(E)=0.690 E(BOND)=82.263 E(ANGL)=50.983 | | E(DIHE)=87.550 E(IMPR)=17.560 E(VDW )=100.641 E(ELEC)=450.792 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=6.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2290.569 E(kin)=7202.606 temperature=499.761 | | Etotal =-9493.175 grad(E)=34.991 E(BOND)=2303.117 E(ANGL)=1953.555 | | E(DIHE)=1532.564 E(IMPR)=177.212 E(VDW )=691.197 E(ELEC)=-16197.047 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=39.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.296 E(kin)=7219.612 temperature=500.941 | | Etotal =-9445.908 grad(E)=34.884 E(BOND)=2265.571 E(ANGL)=2035.948 | | E(DIHE)=1532.877 E(IMPR)=169.675 E(VDW )=730.233 E(ELEC)=-16234.010 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=39.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.363 E(kin)=35.185 temperature=2.441 | | Etotal =51.913 grad(E)=0.186 E(BOND)=53.610 E(ANGL)=58.614 | | E(DIHE)=11.277 E(IMPR)=4.084 E(VDW )=19.860 E(ELEC)=30.016 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1584.914 E(kin)=7223.753 temperature=501.228 | | Etotal =-8808.667 grad(E)=35.659 E(BOND)=2333.343 E(ANGL)=2076.733 | | E(DIHE)=1581.443 E(IMPR)=168.848 E(VDW )=679.308 E(ELEC)=-15700.409 | | E(HARM)=0.000 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=36.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=543.912 E(kin)=54.709 temperature=3.796 | | Etotal =543.488 grad(E)=0.704 E(BOND)=82.901 E(ANGL)=53.307 | | E(DIHE)=84.945 E(IMPR)=16.790 E(VDW )=97.484 E(ELEC)=461.838 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2407.558 E(kin)=7191.959 temperature=499.022 | | Etotal =-9599.517 grad(E)=35.100 E(BOND)=2273.610 E(ANGL)=2022.369 | | E(DIHE)=1496.664 E(IMPR)=163.551 E(VDW )=598.156 E(ELEC)=-16210.109 | | E(HARM)=0.000 E(CDIH)=21.554 E(NCS )=0.000 E(NOE )=34.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2341.441 E(kin)=7220.784 temperature=501.022 | | Etotal =-9562.225 grad(E)=34.784 E(BOND)=2249.667 E(ANGL)=2021.812 | | E(DIHE)=1505.874 E(IMPR)=174.691 E(VDW )=604.676 E(ELEC)=-16175.138 | | E(HARM)=0.000 E(CDIH)=14.848 E(NCS )=0.000 E(NOE )=41.345 | | 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)=37.864 E(kin)=41.861 temperature=2.905 | | Etotal =56.483 grad(E)=0.227 E(BOND)=51.331 E(ANGL)=28.296 | | E(DIHE)=10.168 E(IMPR)=8.522 E(VDW )=24.101 E(ELEC)=46.822 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1647.958 E(kin)=7223.505 temperature=501.211 | | Etotal =-8871.463 grad(E)=35.586 E(BOND)=2326.370 E(ANGL)=2072.156 | | E(DIHE)=1575.145 E(IMPR)=169.335 E(VDW )=673.088 E(ELEC)=-15739.970 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=37.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=561.272 E(kin)=53.762 temperature=3.730 | | Etotal =560.721 grad(E)=0.719 E(BOND)=83.990 E(ANGL)=53.870 | | E(DIHE)=84.019 E(IMPR)=16.343 E(VDW )=95.839 E(ELEC)=461.431 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=6.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2405.778 E(kin)=7190.139 temperature=498.896 | | Etotal =-9595.917 grad(E)=35.054 E(BOND)=2292.721 E(ANGL)=2024.693 | | E(DIHE)=1525.921 E(IMPR)=167.351 E(VDW )=570.844 E(ELEC)=-16230.298 | | E(HARM)=0.000 E(CDIH)=14.610 E(NCS )=0.000 E(NOE )=38.242 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.839 E(kin)=7206.285 temperature=500.016 | | Etotal =-9596.124 grad(E)=34.681 E(BOND)=2234.035 E(ANGL)=2071.070 | | E(DIHE)=1511.635 E(IMPR)=176.419 E(VDW )=635.894 E(ELEC)=-16276.641 | | E(HARM)=0.000 E(CDIH)=18.323 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.897 E(kin)=40.777 temperature=2.829 | | Etotal =45.856 grad(E)=0.274 E(BOND)=41.667 E(ANGL)=40.010 | | E(DIHE)=13.326 E(IMPR)=7.465 E(VDW )=69.472 E(ELEC)=58.417 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=3.783 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1705.026 E(kin)=7222.181 temperature=501.119 | | Etotal =-8927.207 grad(E)=35.517 E(BOND)=2319.268 E(ANGL)=2072.073 | | E(DIHE)=1570.260 E(IMPR)=169.880 E(VDW )=670.227 E(ELEC)=-15781.252 | | E(HARM)=0.000 E(CDIH)=15.596 E(NCS )=0.000 E(NOE )=36.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=574.388 E(kin)=53.075 temperature=3.683 | | Etotal =572.426 grad(E)=0.736 E(BOND)=85.150 E(ANGL)=52.934 | | E(DIHE)=82.560 E(IMPR)=15.949 E(VDW )=94.594 E(ELEC)=466.104 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2439.415 E(kin)=7265.766 temperature=504.143 | | Etotal =-9705.181 grad(E)=34.473 E(BOND)=2239.601 E(ANGL)=1983.085 | | E(DIHE)=1509.110 E(IMPR)=178.791 E(VDW )=632.821 E(ELEC)=-16296.664 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=38.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.368 E(kin)=7210.959 temperature=500.341 | | Etotal =-9615.327 grad(E)=34.644 E(BOND)=2235.340 E(ANGL)=2052.769 | | E(DIHE)=1511.820 E(IMPR)=175.745 E(VDW )=643.639 E(ELEC)=-16286.196 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=35.941 | | 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)=17.416 E(kin)=35.928 temperature=2.493 | | Etotal =42.392 grad(E)=0.265 E(BOND)=44.005 E(ANGL)=39.994 | | E(DIHE)=10.845 E(IMPR)=5.475 E(VDW )=21.083 E(ELEC)=34.411 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=8.783 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1754.979 E(kin)=7221.379 temperature=501.064 | | Etotal =-8976.358 grad(E)=35.454 E(BOND)=2313.273 E(ANGL)=2070.694 | | E(DIHE)=1566.085 E(IMPR)=170.299 E(VDW )=668.328 E(ELEC)=-15817.320 | | E(HARM)=0.000 E(CDIH)=15.598 E(NCS )=0.000 E(NOE )=36.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=582.080 E(kin)=52.118 temperature=3.616 | | Etotal =579.484 grad(E)=0.747 E(BOND)=85.663 E(ANGL)=52.353 | | E(DIHE)=81.020 E(IMPR)=15.512 E(VDW )=91.583 E(ELEC)=467.687 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=6.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2457.808 E(kin)=7302.173 temperature=506.670 | | Etotal =-9759.981 grad(E)=34.234 E(BOND)=2196.268 E(ANGL)=1936.219 | | E(DIHE)=1487.858 E(IMPR)=177.064 E(VDW )=578.624 E(ELEC)=-16172.938 | | E(HARM)=0.000 E(CDIH)=13.070 E(NCS )=0.000 E(NOE )=23.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2420.037 E(kin)=7208.203 temperature=500.149 | | Etotal =-9628.240 grad(E)=34.741 E(BOND)=2238.756 E(ANGL)=2008.202 | | E(DIHE)=1486.529 E(IMPR)=174.653 E(VDW )=667.337 E(ELEC)=-16253.483 | | E(HARM)=0.000 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=35.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.084 E(kin)=46.245 temperature=3.209 | | Etotal =54.449 grad(E)=0.326 E(BOND)=41.696 E(ANGL)=38.809 | | E(DIHE)=11.528 E(IMPR)=3.635 E(VDW )=45.489 E(ELEC)=43.366 | | E(HARM)=0.000 E(CDIH)=4.029 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 750 steps ----------------------------- | E(kin)+E(total)=-1799.316 E(kin)=7220.501 temperature=501.003 | | Etotal =-9019.817 grad(E)=35.407 E(BOND)=2308.305 E(ANGL)=2066.528 | | E(DIHE)=1560.782 E(IMPR)=170.589 E(VDW )=668.262 E(ELEC)=-15846.397 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=36.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=586.350 E(kin)=51.852 temperature=3.598 | | Etotal =583.141 grad(E)=0.748 E(BOND)=85.501 E(ANGL)=53.865 | | E(DIHE)=80.804 E(IMPR)=15.055 E(VDW )=89.254 E(ELEC)=464.878 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=6.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2470.079 E(kin)=7236.469 temperature=502.111 | | Etotal =-9706.549 grad(E)=34.232 E(BOND)=2149.837 E(ANGL)=1997.208 | | E(DIHE)=1490.729 E(IMPR)=182.043 E(VDW )=552.605 E(ELEC)=-16138.093 | | E(HARM)=0.000 E(CDIH)=20.030 E(NCS )=0.000 E(NOE )=39.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.018 E(kin)=7205.813 temperature=499.983 | | Etotal =-9661.831 grad(E)=34.669 E(BOND)=2232.398 E(ANGL)=2036.205 | | E(DIHE)=1494.950 E(IMPR)=177.548 E(VDW )=540.868 E(ELEC)=-16190.504 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=33.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.061 E(kin)=43.444 temperature=3.014 | | Etotal =48.791 grad(E)=0.355 E(BOND)=46.702 E(ANGL)=41.123 | | E(DIHE)=9.269 E(IMPR)=5.102 E(VDW )=55.371 E(ELEC)=60.293 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=4.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1840.360 E(kin)=7219.583 temperature=500.939 | | Etotal =-9059.943 grad(E)=35.361 E(BOND)=2303.561 E(ANGL)=2064.633 | | E(DIHE)=1556.667 E(IMPR)=171.024 E(VDW )=660.300 E(ELEC)=-15867.904 | | E(HARM)=0.000 E(CDIH)=15.351 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 800 steps ----------------------- | E(kin)+E(total)=589.596 E(kin)=51.489 temperature=3.573 | | Etotal =585.748 grad(E)=0.752 E(BOND)=85.600 E(ANGL)=53.663 | | E(DIHE)=79.878 E(IMPR)=14.729 E(VDW )=92.795 E(ELEC)=458.006 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2490.215 E(kin)=7173.229 temperature=497.723 | | Etotal =-9663.444 grad(E)=34.790 E(BOND)=2194.952 E(ANGL)=2024.508 | | E(DIHE)=1497.894 E(IMPR)=184.889 E(VDW )=549.772 E(ELEC)=-16171.213 | | E(HARM)=0.000 E(CDIH)=19.357 E(NCS )=0.000 E(NOE )=36.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.876 E(kin)=7208.186 temperature=500.148 | | Etotal =-9666.061 grad(E)=34.716 E(BOND)=2235.906 E(ANGL)=2034.776 | | E(DIHE)=1490.406 E(IMPR)=177.075 E(VDW )=592.251 E(ELEC)=-16251.033 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=39.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.823 E(kin)=34.380 temperature=2.386 | | Etotal =38.950 grad(E)=0.258 E(BOND)=37.833 E(ANGL)=33.541 | | E(DIHE)=6.464 E(IMPR)=6.613 E(VDW )=33.050 E(ELEC)=38.378 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=5.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1876.684 E(kin)=7218.912 temperature=500.892 | | Etotal =-9095.597 grad(E)=35.323 E(BOND)=2299.581 E(ANGL)=2062.876 | | E(DIHE)=1552.769 E(IMPR)=171.380 E(VDW )=656.297 E(ELEC)=-15890.441 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=36.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=590.174 E(kin)=50.714 temperature=3.519 | | Etotal =585.958 grad(E)=0.747 E(BOND)=85.053 E(ANGL)=53.159 | | E(DIHE)=79.062 E(IMPR)=14.450 E(VDW )=91.788 E(ELEC)=453.479 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=6.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2605.253 E(kin)=7166.022 temperature=497.223 | | Etotal =-9771.275 grad(E)=34.755 E(BOND)=2199.926 E(ANGL)=2036.231 | | E(DIHE)=1480.818 E(IMPR)=171.963 E(VDW )=464.329 E(ELEC)=-16181.509 | | E(HARM)=0.000 E(CDIH)=20.561 E(NCS )=0.000 E(NOE )=36.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2548.112 E(kin)=7220.666 temperature=501.014 | | Etotal =-9768.778 grad(E)=34.611 E(BOND)=2232.924 E(ANGL)=2010.407 | | E(DIHE)=1481.279 E(IMPR)=170.256 E(VDW )=527.177 E(ELEC)=-16248.628 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=41.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.388 E(kin)=45.719 temperature=3.172 | | Etotal =68.274 grad(E)=0.346 E(BOND)=45.043 E(ANGL)=34.044 | | E(DIHE)=15.901 E(IMPR)=4.787 E(VDW )=29.421 E(ELEC)=59.848 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=8.248 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1913.986 E(kin)=7219.010 temperature=500.899 | | Etotal =-9132.996 grad(E)=35.283 E(BOND)=2295.878 E(ANGL)=2059.961 | | E(DIHE)=1548.798 E(IMPR)=171.317 E(VDW )=649.124 E(ELEC)=-15910.340 | | E(HARM)=0.000 E(CDIH)=15.382 E(NCS )=0.000 E(NOE )=36.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=593.947 E(kin)=50.451 temperature=3.501 | | Etotal =590.176 grad(E)=0.749 E(BOND)=84.723 E(ANGL)=53.644 | | E(DIHE)=78.649 E(IMPR)=14.090 E(VDW )=94.233 E(ELEC)=448.497 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2559.449 E(kin)=7135.595 temperature=495.111 | | Etotal =-9695.044 grad(E)=34.873 E(BOND)=2209.150 E(ANGL)=2045.067 | | E(DIHE)=1502.286 E(IMPR)=167.509 E(VDW )=516.645 E(ELEC)=-16199.650 | | E(HARM)=0.000 E(CDIH)=17.878 E(NCS )=0.000 E(NOE )=46.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2514.877 E(kin)=7200.569 temperature=499.620 | | Etotal =-9715.445 grad(E)=34.661 E(BOND)=2232.694 E(ANGL)=2015.369 | | E(DIHE)=1474.847 E(IMPR)=172.308 E(VDW )=487.925 E(ELEC)=-16157.622 | | E(HARM)=0.000 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=38.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.135 E(kin)=46.437 temperature=3.222 | | Etotal =46.260 grad(E)=0.185 E(BOND)=40.441 E(ANGL)=31.818 | | E(DIHE)=9.779 E(IMPR)=10.281 E(VDW )=25.075 E(ELEC)=35.326 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1945.612 E(kin)=7218.039 temperature=500.832 | | Etotal =-9163.651 grad(E)=35.250 E(BOND)=2292.553 E(ANGL)=2057.614 | | E(DIHE)=1544.906 E(IMPR)=171.369 E(VDW )=640.640 E(ELEC)=-15923.355 | | E(HARM)=0.000 E(CDIH)=15.645 E(NCS )=0.000 E(NOE )=36.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=593.524 E(kin)=50.416 temperature=3.498 | | Etotal =589.071 grad(E)=0.743 E(BOND)=84.174 E(ANGL)=53.653 | | E(DIHE)=78.344 E(IMPR)=13.917 E(VDW )=98.698 E(ELEC)=440.088 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2620.628 E(kin)=7245.978 temperature=502.770 | | Etotal =-9866.606 grad(E)=34.217 E(BOND)=2153.701 E(ANGL)=2017.677 | | E(DIHE)=1473.721 E(IMPR)=154.041 E(VDW )=529.609 E(ELEC)=-16249.045 | | E(HARM)=0.000 E(CDIH)=13.772 E(NCS )=0.000 E(NOE )=39.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2569.433 E(kin)=7214.676 temperature=500.598 | | Etotal =-9784.110 grad(E)=34.537 E(BOND)=2229.896 E(ANGL)=2010.045 | | E(DIHE)=1475.031 E(IMPR)=165.152 E(VDW )=552.538 E(ELEC)=-16271.264 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=38.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.372 E(kin)=41.182 temperature=2.857 | | Etotal =55.815 grad(E)=0.248 E(BOND)=43.455 E(ANGL)=29.501 | | E(DIHE)=12.365 E(IMPR)=5.415 E(VDW )=14.270 E(ELEC)=34.070 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1976.803 E(kin)=7217.871 temperature=500.820 | | Etotal =-9194.674 grad(E)=35.215 E(BOND)=2289.420 E(ANGL)=2055.236 | | E(DIHE)=1541.412 E(IMPR)=171.059 E(VDW )=636.235 E(ELEC)=-15940.750 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=37.075 | | 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 1000 steps ----------------------- | E(kin)+E(total)=594.313 E(kin)=50.001 temperature=3.469 | | Etotal =589.997 grad(E)=0.743 E(BOND)=83.737 E(ANGL)=53.719 | | E(DIHE)=77.913 E(IMPR)=13.686 E(VDW )=98.148 E(ELEC)=435.662 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2491.951 E(kin)=7222.993 temperature=501.175 | | Etotal =-9714.943 grad(E)=34.506 E(BOND)=2201.329 E(ANGL)=1965.059 | | E(DIHE)=1506.117 E(IMPR)=160.155 E(VDW )=531.519 E(ELEC)=-16134.007 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=39.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.696 E(kin)=7189.562 temperature=498.856 | | Etotal =-9762.259 grad(E)=34.603 E(BOND)=2225.353 E(ANGL)=1994.837 | | E(DIHE)=1482.721 E(IMPR)=167.863 E(VDW )=533.993 E(ELEC)=-16220.547 | | E(HARM)=0.000 E(CDIH)=16.231 E(NCS )=0.000 E(NOE )=37.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.982 E(kin)=38.280 temperature=2.656 | | Etotal =69.746 grad(E)=0.258 E(BOND)=35.683 E(ANGL)=38.369 | | E(DIHE)=10.234 E(IMPR)=7.712 E(VDW )=32.198 E(ELEC)=47.481 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=7.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2005.179 E(kin)=7216.523 temperature=500.727 | | Etotal =-9221.702 grad(E)=35.186 E(BOND)=2286.369 E(ANGL)=2052.360 | | E(DIHE)=1538.617 E(IMPR)=170.906 E(VDW )=631.366 E(ELEC)=-15954.074 | | E(HARM)=0.000 E(CDIH)=15.669 E(NCS )=0.000 E(NOE )=37.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=593.837 E(kin)=49.871 temperature=3.460 | | Etotal =588.525 grad(E)=0.739 E(BOND)=83.215 E(ANGL)=54.625 | | E(DIHE)=77.088 E(IMPR)=13.479 E(VDW )=98.477 E(ELEC)=429.442 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2521.220 E(kin)=7155.198 temperature=496.471 | | Etotal =-9676.418 grad(E)=34.860 E(BOND)=2254.029 E(ANGL)=2078.356 | | E(DIHE)=1467.250 E(IMPR)=155.114 E(VDW )=507.073 E(ELEC)=-16208.473 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=48.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2537.991 E(kin)=7209.026 temperature=500.206 | | Etotal =-9747.017 grad(E)=34.666 E(BOND)=2233.890 E(ANGL)=2010.929 | | E(DIHE)=1483.551 E(IMPR)=160.252 E(VDW )=492.406 E(ELEC)=-16180.180 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=37.382 | | 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)=34.005 E(kin)=41.646 temperature=2.890 | | Etotal =49.017 grad(E)=0.254 E(BOND)=38.233 E(ANGL)=29.606 | | E(DIHE)=11.756 E(IMPR)=5.322 E(VDW )=38.627 E(ELEC)=43.500 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=5.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2029.397 E(kin)=7216.182 temperature=500.703 | | Etotal =-9245.580 grad(E)=35.162 E(BOND)=2283.984 E(ANGL)=2050.477 | | E(DIHE)=1536.114 E(IMPR)=170.422 E(VDW )=625.050 E(ELEC)=-15964.352 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=37.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=590.748 E(kin)=49.552 temperature=3.438 | | Etotal =585.406 grad(E)=0.732 E(BOND)=82.438 E(ANGL)=54.429 | | E(DIHE)=76.226 E(IMPR)=13.403 E(VDW )=100.810 E(ELEC)=422.306 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2649.874 E(kin)=7135.130 temperature=495.079 | | Etotal =-9785.004 grad(E)=35.017 E(BOND)=2242.612 E(ANGL)=2022.801 | | E(DIHE)=1481.763 E(IMPR)=158.733 E(VDW )=447.230 E(ELEC)=-16180.100 | | E(HARM)=0.000 E(CDIH)=12.150 E(NCS )=0.000 E(NOE )=29.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.230 E(kin)=7222.230 temperature=501.123 | | Etotal =-9829.460 grad(E)=34.608 E(BOND)=2223.730 E(ANGL)=2002.751 | | E(DIHE)=1481.875 E(IMPR)=153.399 E(VDW )=468.554 E(ELEC)=-16210.839 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=35.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.522 E(kin)=51.216 temperature=3.554 | | Etotal =69.873 grad(E)=0.329 E(BOND)=41.325 E(ANGL)=37.002 | | E(DIHE)=7.506 E(IMPR)=5.443 E(VDW )=26.341 E(ELEC)=23.976 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=8.051 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2054.521 E(kin)=7216.445 temperature=500.721 | | Etotal =-9270.966 grad(E)=35.138 E(BOND)=2281.364 E(ANGL)=2048.402 | | E(DIHE)=1533.756 E(IMPR)=169.682 E(VDW )=618.245 E(ELEC)=-15975.069 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=37.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=589.792 E(kin)=49.640 temperature=3.444 | | Etotal =584.971 grad(E)=0.728 E(BOND)=82.011 E(ANGL)=54.663 | | E(DIHE)=75.383 E(IMPR)=13.608 E(VDW )=103.776 E(ELEC)=416.101 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2619.974 E(kin)=7248.908 temperature=502.974 | | Etotal =-9868.882 grad(E)=34.673 E(BOND)=2221.551 E(ANGL)=1932.343 | | E(DIHE)=1485.624 E(IMPR)=155.966 E(VDW )=403.509 E(ELEC)=-16121.626 | | E(HARM)=0.000 E(CDIH)=25.683 E(NCS )=0.000 E(NOE )=28.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.586 E(kin)=7204.352 temperature=499.882 | | Etotal =-9787.937 grad(E)=34.680 E(BOND)=2230.818 E(ANGL)=1987.145 | | E(DIHE)=1492.214 E(IMPR)=159.467 E(VDW )=488.338 E(ELEC)=-16193.049 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=31.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.383 E(kin)=39.499 temperature=2.741 | | Etotal =49.609 grad(E)=0.218 E(BOND)=35.492 E(ANGL)=29.314 | | E(DIHE)=7.421 E(IMPR)=3.574 E(VDW )=51.156 E(ELEC)=36.152 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=5.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2076.565 E(kin)=7215.941 temperature=500.686 | | Etotal =-9292.506 grad(E)=35.119 E(BOND)=2279.258 E(ANGL)=2045.849 | | E(DIHE)=1532.025 E(IMPR)=169.256 E(VDW )=612.833 E(ELEC)=-15984.151 | | E(HARM)=0.000 E(CDIH)=15.645 E(NCS )=0.000 E(NOE )=36.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=587.023 E(kin)=49.319 temperature=3.422 | | Etotal =581.985 grad(E)=0.720 E(BOND)=81.240 E(ANGL)=55.219 | | E(DIHE)=74.276 E(IMPR)=13.496 E(VDW )=105.374 E(ELEC)=409.728 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=6.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2699.745 E(kin)=7149.278 temperature=496.061 | | Etotal =-9849.023 grad(E)=34.671 E(BOND)=2266.068 E(ANGL)=1977.269 | | E(DIHE)=1446.226 E(IMPR)=173.289 E(VDW )=578.346 E(ELEC)=-16345.368 | | E(HARM)=0.000 E(CDIH)=18.227 E(NCS )=0.000 E(NOE )=36.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2660.461 E(kin)=7213.892 temperature=500.544 | | Etotal =-9874.353 grad(E)=34.538 E(BOND)=2216.607 E(ANGL)=1964.808 | | E(DIHE)=1467.859 E(IMPR)=163.159 E(VDW )=464.071 E(ELEC)=-16201.877 | | E(HARM)=0.000 E(CDIH)=17.292 E(NCS )=0.000 E(NOE )=33.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.605 E(kin)=55.635 temperature=3.860 | | Etotal =59.072 grad(E)=0.204 E(BOND)=41.377 E(ANGL)=34.662 | | E(DIHE)=13.459 E(IMPR)=6.290 E(VDW )=65.340 E(ELEC)=87.061 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2099.921 E(kin)=7215.859 temperature=500.681 | | Etotal =-9315.780 grad(E)=35.096 E(BOND)=2276.752 E(ANGL)=2042.608 | | E(DIHE)=1529.458 E(IMPR)=169.012 E(VDW )=606.882 E(ELEC)=-15992.860 | | E(HARM)=0.000 E(CDIH)=15.711 E(NCS )=0.000 E(NOE )=36.657 | | 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 1250 steps ----------------------- | E(kin)+E(total)=586.470 E(kin)=49.589 temperature=3.441 | | Etotal =581.634 grad(E)=0.716 E(BOND)=80.964 E(ANGL)=56.810 | | E(DIHE)=73.903 E(IMPR)=13.337 E(VDW )=108.074 E(ELEC)=404.086 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=6.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2593.903 E(kin)=7170.952 temperature=497.565 | | Etotal =-9764.855 grad(E)=35.541 E(BOND)=2337.375 E(ANGL)=1975.926 | | E(DIHE)=1496.642 E(IMPR)=160.950 E(VDW )=461.263 E(ELEC)=-16241.408 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=32.798 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2610.583 E(kin)=7196.448 temperature=499.334 | | Etotal =-9807.031 grad(E)=34.673 E(BOND)=2238.516 E(ANGL)=1958.303 | | E(DIHE)=1470.819 E(IMPR)=163.670 E(VDW )=483.186 E(ELEC)=-16171.722 | | E(HARM)=0.000 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.839 E(kin)=54.764 temperature=3.800 | | Etotal =62.241 grad(E)=0.557 E(BOND)=54.652 E(ANGL)=30.887 | | E(DIHE)=10.492 E(IMPR)=4.441 E(VDW )=28.400 E(ELEC)=58.669 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2119.562 E(kin)=7215.113 temperature=500.629 | | Etotal =-9334.674 grad(E)=35.079 E(BOND)=2275.281 E(ANGL)=2039.365 | | E(DIHE)=1527.203 E(IMPR)=168.807 E(VDW )=602.125 E(ELEC)=-15999.739 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=36.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=583.453 E(kin)=49.937 temperature=3.465 | | Etotal =578.239 grad(E)=0.715 E(BOND)=80.449 E(ANGL)=58.334 | | E(DIHE)=73.369 E(IMPR)=13.147 E(VDW )=108.755 E(ELEC)=397.896 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2759.768 E(kin)=7142.269 temperature=495.574 | | Etotal =-9902.037 grad(E)=34.714 E(BOND)=2239.923 E(ANGL)=1986.350 | | E(DIHE)=1486.692 E(IMPR)=167.133 E(VDW )=416.930 E(ELEC)=-16238.276 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.538 E(kin)=7223.758 temperature=501.229 | | Etotal =-9911.296 grad(E)=34.565 E(BOND)=2223.102 E(ANGL)=1942.649 | | E(DIHE)=1487.969 E(IMPR)=164.513 E(VDW )=467.465 E(ELEC)=-16242.393 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=33.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.877 E(kin)=46.852 temperature=3.251 | | Etotal =66.443 grad(E)=0.447 E(BOND)=43.392 E(ANGL)=36.265 | | E(DIHE)=7.604 E(IMPR)=5.804 E(VDW )=42.643 E(ELEC)=33.182 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=7.589 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2140.598 E(kin)=7215.433 temperature=500.651 | | Etotal =-9356.031 grad(E)=35.060 E(BOND)=2273.349 E(ANGL)=2035.783 | | E(DIHE)=1525.750 E(IMPR)=168.648 E(VDW )=597.137 E(ELEC)=-16008.727 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=36.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=582.583 E(kin)=49.853 temperature=3.459 | | Etotal =577.927 grad(E)=0.713 E(BOND)=79.995 E(ANGL)=60.491 | | E(DIHE)=72.392 E(IMPR)=12.975 E(VDW )=110.017 E(ELEC)=393.190 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2552.730 E(kin)=7191.899 temperature=499.018 | | Etotal =-9744.630 grad(E)=34.532 E(BOND)=2241.977 E(ANGL)=1943.769 | | E(DIHE)=1483.293 E(IMPR)=167.349 E(VDW )=537.063 E(ELEC)=-16163.108 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=36.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.547 E(kin)=7180.455 temperature=498.224 | | Etotal =-9827.002 grad(E)=34.644 E(BOND)=2227.054 E(ANGL)=1961.759 | | E(DIHE)=1477.909 E(IMPR)=161.623 E(VDW )=514.266 E(ELEC)=-16216.796 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=32.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.254 E(kin)=31.869 temperature=2.211 | | Etotal =79.769 grad(E)=0.179 E(BOND)=37.982 E(ANGL)=31.829 | | E(DIHE)=6.551 E(IMPR)=4.725 E(VDW )=29.553 E(ELEC)=46.130 | | E(HARM)=0.000 E(CDIH)=5.393 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2158.667 E(kin)=7214.184 temperature=500.564 | | Etotal =-9372.851 grad(E)=35.045 E(BOND)=2271.695 E(ANGL)=2033.139 | | E(DIHE)=1524.041 E(IMPR)=168.397 E(VDW )=594.177 E(ELEC)=-16016.158 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=36.265 | | 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 1400 steps ----------------------- | E(kin)+E(total)=579.918 E(kin)=49.749 temperature=3.452 | | Etotal =574.401 grad(E)=0.705 E(BOND)=79.347 E(ANGL)=61.264 | | E(DIHE)=71.651 E(IMPR)=12.839 E(VDW )=109.266 E(ELEC)=388.129 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2561.952 E(kin)=7227.231 temperature=501.470 | | Etotal =-9789.183 grad(E)=34.205 E(BOND)=2179.439 E(ANGL)=1961.889 | | E(DIHE)=1469.413 E(IMPR)=176.458 E(VDW )=454.235 E(ELEC)=-16082.818 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=42.026 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2538.204 E(kin)=7207.631 temperature=500.110 | | Etotal =-9745.835 grad(E)=34.749 E(BOND)=2237.452 E(ANGL)=1981.533 | | E(DIHE)=1468.206 E(IMPR)=165.067 E(VDW )=491.312 E(ELEC)=-16143.963 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=38.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.987 E(kin)=43.501 temperature=3.018 | | Etotal =49.546 grad(E)=0.283 E(BOND)=45.616 E(ANGL)=33.796 | | E(DIHE)=7.539 E(IMPR)=7.786 E(VDW )=65.436 E(ELEC)=56.535 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=4.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2171.755 E(kin)=7213.958 temperature=500.549 | | Etotal =-9385.713 grad(E)=35.035 E(BOND)=2270.514 E(ANGL)=2031.360 | | E(DIHE)=1522.116 E(IMPR)=168.282 E(VDW )=590.630 E(ELEC)=-16020.565 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=36.344 | | 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 1450 steps ----------------------- | E(kin)+E(total)=574.048 E(kin)=49.561 temperature=3.439 | | Etotal =568.574 grad(E)=0.697 E(BOND)=78.674 E(ANGL)=61.253 | | E(DIHE)=71.152 E(IMPR)=12.713 E(VDW )=109.669 E(ELEC)=382.234 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=6.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2424.313 E(kin)=7251.427 temperature=503.148 | | Etotal =-9675.740 grad(E)=34.803 E(BOND)=2228.764 E(ANGL)=1945.537 | | E(DIHE)=1468.313 E(IMPR)=166.133 E(VDW )=411.634 E(ELEC)=-15935.535 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=28.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2497.577 E(kin)=7191.448 temperature=498.987 | | Etotal =-9689.025 grad(E)=34.722 E(BOND)=2237.459 E(ANGL)=1989.209 | | E(DIHE)=1468.010 E(IMPR)=176.942 E(VDW )=452.791 E(ELEC)=-16062.780 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=33.131 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.050 E(kin)=43.606 temperature=3.026 | | Etotal =52.375 grad(E)=0.343 E(BOND)=42.680 E(ANGL)=33.760 | | E(DIHE)=11.280 E(IMPR)=6.645 E(VDW )=19.692 E(ELEC)=52.050 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2182.616 E(kin)=7213.207 temperature=500.497 | | Etotal =-9395.823 grad(E)=35.025 E(BOND)=2269.413 E(ANGL)=2029.955 | | E(DIHE)=1520.312 E(IMPR)=168.571 E(VDW )=586.036 E(ELEC)=-16021.972 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=36.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=567.448 E(kin)=49.539 temperature=3.437 | | Etotal =561.744 grad(E)=0.691 E(BOND)=77.970 E(ANGL)=61.009 | | E(DIHE)=70.657 E(IMPR)=12.654 E(VDW )=110.687 E(ELEC)=376.006 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2359.678 E(kin)=7194.856 temperature=499.223 | | Etotal =-9554.534 grad(E)=34.854 E(BOND)=2268.387 E(ANGL)=2010.699 | | E(DIHE)=1478.851 E(IMPR)=164.746 E(VDW )=317.190 E(ELEC)=-15847.185 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=40.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.676 E(kin)=7196.635 temperature=499.347 | | Etotal =-9593.311 grad(E)=34.794 E(BOND)=2245.326 E(ANGL)=1989.473 | | E(DIHE)=1469.588 E(IMPR)=164.738 E(VDW )=386.847 E(ELEC)=-15896.058 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.539 E(kin)=43.235 temperature=3.000 | | Etotal =63.421 grad(E)=0.220 E(BOND)=38.280 E(ANGL)=38.531 | | E(DIHE)=5.658 E(IMPR)=4.768 E(VDW )=36.318 E(ELEC)=30.906 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2189.521 E(kin)=7212.673 temperature=500.459 | | Etotal =-9402.194 grad(E)=35.017 E(BOND)=2268.636 E(ANGL)=2028.649 | | E(DIHE)=1518.676 E(IMPR)=168.447 E(VDW )=579.610 E(ELEC)=-16017.910 | | E(HARM)=0.000 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=36.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=559.574 E(kin)=49.435 temperature=3.430 | | Etotal =553.827 grad(E)=0.682 E(BOND)=77.127 E(ANGL)=60.837 | | E(DIHE)=70.091 E(IMPR)=12.496 E(VDW )=114.619 E(ELEC)=370.602 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2519.992 E(kin)=7240.435 temperature=502.386 | | Etotal =-9760.427 grad(E)=34.333 E(BOND)=2180.703 E(ANGL)=1990.237 | | E(DIHE)=1474.235 E(IMPR)=165.800 E(VDW )=350.352 E(ELEC)=-15971.064 | | E(HARM)=0.000 E(CDIH)=19.674 E(NCS )=0.000 E(NOE )=29.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.505 E(kin)=7225.873 temperature=501.375 | | Etotal =-9686.377 grad(E)=34.725 E(BOND)=2245.082 E(ANGL)=2011.434 | | E(DIHE)=1462.589 E(IMPR)=164.573 E(VDW )=319.931 E(ELEC)=-15939.502 | | E(HARM)=0.000 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=33.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.178 E(kin)=34.203 temperature=2.373 | | Etotal =61.110 grad(E)=0.227 E(BOND)=39.879 E(ANGL)=31.011 | | E(DIHE)=13.599 E(IMPR)=9.224 E(VDW )=24.489 E(ELEC)=56.556 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=8.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2197.989 E(kin)=7213.085 temperature=500.488 | | Etotal =-9411.074 grad(E)=35.008 E(BOND)=2267.900 E(ANGL)=2028.111 | | E(DIHE)=1516.923 E(IMPR)=168.326 E(VDW )=571.495 E(ELEC)=-16015.460 | | E(HARM)=0.000 E(CDIH)=15.614 E(NCS )=0.000 E(NOE )=36.016 | | 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 1600 steps ----------------------- | E(kin)+E(total)=552.882 E(kin)=49.085 temperature=3.406 | | Etotal =547.449 grad(E)=0.674 E(BOND)=76.349 E(ANGL)=60.204 | | E(DIHE)=69.715 E(IMPR)=12.425 E(VDW )=121.603 E(ELEC)=365.157 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2494.965 E(kin)=7210.028 temperature=500.276 | | Etotal =-9704.993 grad(E)=34.773 E(BOND)=2249.493 E(ANGL)=1910.958 | | E(DIHE)=1472.386 E(IMPR)=153.750 E(VDW )=375.148 E(ELEC)=-15912.834 | | E(HARM)=0.000 E(CDIH)=20.027 E(NCS )=0.000 E(NOE )=26.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2505.213 E(kin)=7203.360 temperature=499.813 | | Etotal =-9708.573 grad(E)=34.715 E(BOND)=2239.064 E(ANGL)=1985.075 | | E(DIHE)=1466.066 E(IMPR)=166.103 E(VDW )=409.598 E(ELEC)=-16028.906 | | E(HARM)=0.000 E(CDIH)=20.007 E(NCS )=0.000 E(NOE )=34.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.390 E(kin)=42.668 temperature=2.961 | | Etotal =48.987 grad(E)=0.252 E(BOND)=41.196 E(ANGL)=39.084 | | E(DIHE)=7.497 E(IMPR)=8.395 E(VDW )=26.977 E(ELEC)=67.976 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=5.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2207.299 E(kin)=7212.791 temperature=500.468 | | Etotal =-9420.089 grad(E)=34.999 E(BOND)=2267.026 E(ANGL)=2026.807 | | E(DIHE)=1515.382 E(IMPR)=168.259 E(VDW )=566.589 E(ELEC)=-16015.867 | | E(HARM)=0.000 E(CDIH)=15.747 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 1650 steps ----------------------- | E(kin)+E(total)=547.005 E(kin)=48.931 temperature=3.395 | | Etotal =541.565 grad(E)=0.667 E(BOND)=75.686 E(ANGL)=60.128 | | E(DIHE)=69.214 E(IMPR)=12.328 E(VDW )=123.009 E(ELEC)=359.784 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=6.766 | | 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 591180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2393.085 E(kin)=7230.891 temperature=501.724 | | Etotal =-9623.976 grad(E)=34.855 E(BOND)=2244.885 E(ANGL)=1965.813 | | E(DIHE)=1470.731 E(IMPR)=174.666 E(VDW )=386.235 E(ELEC)=-15914.195 | | E(HARM)=0.000 E(CDIH)=16.011 E(NCS )=0.000 E(NOE )=31.877 | | 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)=-2425.293 E(kin)=7193.979 temperature=499.162 | | Etotal =-9619.272 grad(E)=34.821 E(BOND)=2249.880 E(ANGL)=1996.152 | | E(DIHE)=1473.411 E(IMPR)=168.014 E(VDW )=398.177 E(ELEC)=-15949.093 | | E(HARM)=0.000 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=31.822 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.356 E(kin)=43.960 temperature=3.050 | | Etotal =56.193 grad(E)=0.295 E(BOND)=42.831 E(ANGL)=55.292 | | E(DIHE)=7.045 E(IMPR)=6.658 E(VDW )=23.478 E(ELEC)=42.728 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=4.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2213.710 E(kin)=7212.237 temperature=500.429 | | Etotal =-9425.948 grad(E)=34.994 E(BOND)=2266.521 E(ANGL)=2025.905 | | E(DIHE)=1514.148 E(IMPR)=168.252 E(VDW )=561.636 E(ELEC)=-16013.903 | | E(HARM)=0.000 E(CDIH)=15.648 E(NCS )=0.000 E(NOE )=35.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=540.212 E(kin)=48.896 temperature=3.393 | | Etotal =534.688 grad(E)=0.660 E(BOND)=74.981 E(ANGL)=60.214 | | E(DIHE)=68.567 E(IMPR)=12.199 E(VDW )=124.548 E(ELEC)=354.709 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=6.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2506.809 E(kin)=7204.026 temperature=499.859 | | Etotal =-9710.835 grad(E)=34.807 E(BOND)=2188.665 E(ANGL)=2075.281 | | E(DIHE)=1450.544 E(IMPR)=153.761 E(VDW )=416.472 E(ELEC)=-16051.923 | | E(HARM)=0.000 E(CDIH)=20.936 E(NCS )=0.000 E(NOE )=35.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2442.404 E(kin)=7219.882 temperature=500.960 | | Etotal =-9662.285 grad(E)=34.717 E(BOND)=2252.946 E(ANGL)=1997.695 | | E(DIHE)=1462.094 E(IMPR)=159.978 E(VDW )=358.434 E(ELEC)=-15942.886 | | E(HARM)=0.000 E(CDIH)=14.507 E(NCS )=0.000 E(NOE )=34.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.233 E(kin)=41.601 temperature=2.887 | | Etotal =49.841 grad(E)=0.187 E(BOND)=47.711 E(ANGL)=29.075 | | E(DIHE)=7.700 E(IMPR)=6.806 E(VDW )=24.849 E(ELEC)=70.342 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=3.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2220.245 E(kin)=7212.456 temperature=500.444 | | Etotal =-9432.700 grad(E)=34.986 E(BOND)=2266.134 E(ANGL)=2025.099 | | E(DIHE)=1512.661 E(IMPR)=168.015 E(VDW )=555.830 E(ELEC)=-16011.874 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=35.820 | | 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 1750 steps ----------------------- | E(kin)+E(total)=533.825 E(kin)=48.719 temperature=3.380 | | Etotal =528.530 grad(E)=0.653 E(BOND)=74.376 E(ANGL)=59.736 | | E(DIHE)=68.147 E(IMPR)=12.157 E(VDW )=127.407 E(ELEC)=350.007 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=6.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2468.585 E(kin)=7230.282 temperature=501.681 | | Etotal =-9698.867 grad(E)=34.935 E(BOND)=2233.400 E(ANGL)=1978.939 | | E(DIHE)=1460.244 E(IMPR)=157.285 E(VDW )=382.566 E(ELEC)=-15973.972 | | E(HARM)=0.000 E(CDIH)=25.259 E(NCS )=0.000 E(NOE )=37.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.191 E(kin)=7202.251 temperature=499.736 | | Etotal =-9719.442 grad(E)=34.669 E(BOND)=2247.563 E(ANGL)=2008.102 | | E(DIHE)=1461.752 E(IMPR)=158.613 E(VDW )=391.760 E(ELEC)=-16038.231 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=33.125 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.403 E(kin)=38.568 temperature=2.676 | | Etotal =47.122 grad(E)=0.259 E(BOND)=43.829 E(ANGL)=39.378 | | E(DIHE)=5.850 E(IMPR)=5.778 E(VDW )=34.255 E(ELEC)=66.814 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2228.493 E(kin)=7212.172 temperature=500.425 | | Etotal =-9440.665 grad(E)=34.977 E(BOND)=2265.618 E(ANGL)=2024.627 | | E(DIHE)=1511.246 E(IMPR)=167.754 E(VDW )=551.273 E(ELEC)=-16012.606 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=528.635 E(kin)=48.495 temperature=3.365 | | Etotal =523.323 grad(E)=0.647 E(BOND)=73.761 E(ANGL)=59.331 | | E(DIHE)=67.720 E(IMPR)=12.124 E(VDW )=128.613 E(ELEC)=345.318 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2338.904 E(kin)=7157.276 temperature=496.616 | | Etotal =-9496.180 grad(E)=35.215 E(BOND)=2292.056 E(ANGL)=1993.284 | | E(DIHE)=1451.694 E(IMPR)=169.344 E(VDW )=502.970 E(ELEC)=-15963.465 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=36.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2454.812 E(kin)=7188.779 temperature=498.802 | | Etotal =-9643.591 grad(E)=34.819 E(BOND)=2252.829 E(ANGL)=1998.845 | | E(DIHE)=1458.649 E(IMPR)=161.582 E(VDW )=448.454 E(ELEC)=-16015.183 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=34.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.268 E(kin)=46.919 temperature=3.256 | | Etotal =96.387 grad(E)=0.236 E(BOND)=44.462 E(ANGL)=32.770 | | E(DIHE)=10.100 E(IMPR)=4.855 E(VDW )=46.334 E(ELEC)=45.556 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=3.451 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2234.610 E(kin)=7211.540 temperature=500.381 | | Etotal =-9446.150 grad(E)=34.973 E(BOND)=2265.272 E(ANGL)=2023.930 | | E(DIHE)=1509.825 E(IMPR)=167.587 E(VDW )=548.494 E(ELEC)=-16012.676 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=35.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=522.887 E(kin)=48.601 temperature=3.372 | | Etotal =517.493 grad(E)=0.640 E(BOND)=73.153 E(ANGL)=58.920 | | E(DIHE)=67.361 E(IMPR)=12.028 E(VDW )=128.181 E(ELEC)=340.703 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2418.975 E(kin)=7278.008 temperature=504.993 | | Etotal =-9696.982 grad(E)=34.833 E(BOND)=2296.729 E(ANGL)=1936.562 | | E(DIHE)=1474.214 E(IMPR)=163.994 E(VDW )=508.968 E(ELEC)=-16128.914 | | E(HARM)=0.000 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=39.167 | | 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)=-2373.785 E(kin)=7218.421 temperature=500.858 | | Etotal =-9592.206 grad(E)=34.959 E(BOND)=2267.092 E(ANGL)=2013.129 | | E(DIHE)=1462.945 E(IMPR)=165.911 E(VDW )=432.208 E(ELEC)=-15981.566 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=30.229 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.287 E(kin)=36.382 temperature=2.524 | | Etotal =47.425 grad(E)=0.231 E(BOND)=41.172 E(ANGL)=46.222 | | E(DIHE)=11.123 E(IMPR)=4.754 E(VDW )=48.343 E(ELEC)=78.167 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2238.272 E(kin)=7211.721 temperature=500.393 | | Etotal =-9449.993 grad(E)=34.973 E(BOND)=2265.320 E(ANGL)=2023.646 | | E(DIHE)=1508.591 E(IMPR)=167.543 E(VDW )=545.434 E(ELEC)=-16011.857 | | E(HARM)=0.000 E(CDIH)=15.752 E(NCS )=0.000 E(NOE )=35.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=516.463 E(kin)=48.332 temperature=3.354 | | Etotal =511.231 grad(E)=0.633 E(BOND)=72.493 E(ANGL)=58.646 | | E(DIHE)=66.916 E(IMPR)=11.896 E(VDW )=128.085 E(ELEC)=336.466 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2509.078 E(kin)=7265.206 temperature=504.105 | | Etotal =-9774.284 grad(E)=34.394 E(BOND)=2240.656 E(ANGL)=1987.204 | | E(DIHE)=1446.816 E(IMPR)=174.529 E(VDW )=488.599 E(ELEC)=-16150.782 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=29.746 | | 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)=-2493.485 E(kin)=7215.622 temperature=500.664 | | Etotal =-9709.107 grad(E)=34.823 E(BOND)=2254.524 E(ANGL)=1998.307 | | E(DIHE)=1446.701 E(IMPR)=171.811 E(VDW )=430.577 E(ELEC)=-16062.295 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=36.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.396 E(kin)=42.735 temperature=2.965 | | Etotal =39.884 grad(E)=0.235 E(BOND)=40.634 E(ANGL)=33.045 | | E(DIHE)=15.258 E(IMPR)=9.002 E(VDW )=55.636 E(ELEC)=65.969 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2244.816 E(kin)=7211.821 temperature=500.400 | | Etotal =-9456.637 grad(E)=34.969 E(BOND)=2265.043 E(ANGL)=2022.996 | | E(DIHE)=1507.004 E(IMPR)=167.653 E(VDW )=542.489 E(ELEC)=-16013.151 | | E(HARM)=0.000 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=35.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=511.404 E(kin)=48.200 temperature=3.344 | | Etotal =506.334 grad(E)=0.626 E(BOND)=71.873 E(ANGL)=58.269 | | E(DIHE)=66.817 E(IMPR)=11.850 E(VDW )=128.040 E(ELEC)=332.388 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2504.716 E(kin)=7193.581 temperature=499.135 | | Etotal =-9698.297 grad(E)=34.426 E(BOND)=2161.964 E(ANGL)=2031.389 | | E(DIHE)=1473.050 E(IMPR)=179.694 E(VDW )=485.474 E(ELEC)=-16069.183 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2525.420 E(kin)=7203.985 temperature=499.857 | | Etotal =-9729.405 grad(E)=34.802 E(BOND)=2245.276 E(ANGL)=2010.807 | | E(DIHE)=1454.983 E(IMPR)=177.991 E(VDW )=462.813 E(ELEC)=-16132.155 | | E(HARM)=0.000 E(CDIH)=12.063 E(NCS )=0.000 E(NOE )=38.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.217 E(kin)=38.772 temperature=2.690 | | Etotal =44.759 grad(E)=0.292 E(BOND)=41.501 E(ANGL)=35.543 | | E(DIHE)=9.468 E(IMPR)=7.662 E(VDW )=21.395 E(ELEC)=39.631 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2251.831 E(kin)=7211.625 temperature=500.387 | | Etotal =-9463.456 grad(E)=34.965 E(BOND)=2264.549 E(ANGL)=2022.692 | | E(DIHE)=1505.704 E(IMPR)=167.911 E(VDW )=540.497 E(ELEC)=-16016.126 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=506.881 E(kin)=48.003 temperature=3.331 | | Etotal =501.825 grad(E)=0.621 E(BOND)=71.339 E(ANGL)=57.841 | | E(DIHE)=66.492 E(IMPR)=11.874 E(VDW )=127.085 E(ELEC)=328.792 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4835 SELRPN: 0 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00702 -0.01189 -0.00635 ang. mom. [amu A/ps] : 4986.06323 193132.31313 -53466.37931 kin. ener. [Kcal/mol] : 0.06673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 12244 exclusions, 4145 interactions(1-4) and 8099 GB exclusions NBONDS: found 591591 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)=-1291.482 E(kin)=7335.667 temperature=508.994 | | Etotal =-8627.149 grad(E)=33.969 E(BOND)=2123.388 E(ANGL)=2087.201 | | E(DIHE)=2455.084 E(IMPR)=251.571 E(VDW )=485.474 E(ELEC)=-16069.183 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1598.541 E(kin)=7208.639 temperature=500.180 | | Etotal =-8807.181 grad(E)=34.316 E(BOND)=2250.848 E(ANGL)=2015.447 | | E(DIHE)=2305.666 E(IMPR)=198.830 E(VDW )=369.723 E(ELEC)=-15993.782 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=32.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1422.504 E(kin)=7242.572 temperature=502.534 | | Etotal =-8665.077 grad(E)=34.911 E(BOND)=2272.255 E(ANGL)=2038.402 | | E(DIHE)=2346.603 E(IMPR)=225.387 E(VDW )=425.212 E(ELEC)=-16023.968 | | E(HARM)=0.000 E(CDIH)=12.218 E(NCS )=0.000 E(NOE )=38.814 | | 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)=86.720 E(kin)=71.629 temperature=4.970 | | Etotal =115.637 grad(E)=0.569 E(BOND)=51.113 E(ANGL)=52.609 | | E(DIHE)=34.043 E(IMPR)=12.679 E(VDW )=42.749 E(ELEC)=39.162 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=6.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1443.033 E(kin)=7251.410 temperature=503.147 | | Etotal =-8694.443 grad(E)=34.295 E(BOND)=2214.896 E(ANGL)=2040.564 | | E(DIHE)=2328.947 E(IMPR)=203.999 E(VDW )=384.437 E(ELEC)=-15919.616 | | E(HARM)=0.000 E(CDIH)=14.519 E(NCS )=0.000 E(NOE )=37.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1498.159 E(kin)=7187.846 temperature=498.737 | | Etotal =-8686.005 grad(E)=34.791 E(BOND)=2257.536 E(ANGL)=2038.781 | | E(DIHE)=2316.298 E(IMPR)=209.689 E(VDW )=412.696 E(ELEC)=-15976.780 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=41.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.990 E(kin)=50.771 temperature=3.523 | | Etotal =64.708 grad(E)=0.389 E(BOND)=36.229 E(ANGL)=43.413 | | E(DIHE)=13.784 E(IMPR)=4.880 E(VDW )=16.645 E(ELEC)=43.394 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1460.332 E(kin)=7215.209 temperature=500.635 | | Etotal =-8675.541 grad(E)=34.851 E(BOND)=2264.896 E(ANGL)=2038.591 | | E(DIHE)=2331.450 E(IMPR)=217.538 E(VDW )=418.954 E(ELEC)=-16000.374 | | E(HARM)=0.000 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=40.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=79.944 E(kin)=67.845 temperature=4.708 | | Etotal =94.282 grad(E)=0.491 E(BOND)=44.907 E(ANGL)=48.231 | | E(DIHE)=30.068 E(IMPR)=12.405 E(VDW )=33.036 E(ELEC)=47.592 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=9.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1533.387 E(kin)=7211.196 temperature=500.357 | | Etotal =-8744.583 grad(E)=34.583 E(BOND)=2300.557 E(ANGL)=1989.100 | | E(DIHE)=2307.587 E(IMPR)=199.836 E(VDW )=449.016 E(ELEC)=-16037.427 | | E(HARM)=0.000 E(CDIH)=14.211 E(NCS )=0.000 E(NOE )=32.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1474.845 E(kin)=7217.860 temperature=500.819 | | Etotal =-8692.704 grad(E)=34.809 E(BOND)=2259.531 E(ANGL)=2020.292 | | E(DIHE)=2315.278 E(IMPR)=205.897 E(VDW )=427.523 E(ELEC)=-15971.301 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=36.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.003 E(kin)=47.673 temperature=3.308 | | Etotal =70.142 grad(E)=0.261 E(BOND)=48.350 E(ANGL)=37.233 | | E(DIHE)=5.040 E(IMPR)=4.547 E(VDW )=30.889 E(ELEC)=64.487 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1465.169 E(kin)=7216.093 temperature=500.697 | | Etotal =-8681.262 grad(E)=34.837 E(BOND)=2263.107 E(ANGL)=2032.492 | | E(DIHE)=2326.059 E(IMPR)=213.658 E(VDW )=421.810 E(ELEC)=-15990.683 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=39.056 | | 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)=72.415 E(kin)=61.869 temperature=4.293 | | Etotal =87.358 grad(E)=0.429 E(BOND)=46.153 E(ANGL)=45.688 | | E(DIHE)=25.871 E(IMPR)=11.815 E(VDW )=32.588 E(ELEC)=55.534 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=8.156 | | 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 590529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1401.431 E(kin)=7236.783 temperature=502.132 | | Etotal =-8638.214 grad(E)=34.607 E(BOND)=2264.854 E(ANGL)=2043.182 | | E(DIHE)=2304.935 E(IMPR)=202.200 E(VDW )=423.146 E(ELEC)=-15919.357 | | E(HARM)=0.000 E(CDIH)=10.481 E(NCS )=0.000 E(NOE )=32.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1492.114 E(kin)=7190.177 temperature=498.899 | | Etotal =-8682.290 grad(E)=34.770 E(BOND)=2245.029 E(ANGL)=2036.698 | | E(DIHE)=2308.073 E(IMPR)=209.875 E(VDW )=406.634 E(ELEC)=-15937.749 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=34.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.877 E(kin)=36.374 temperature=2.524 | | Etotal =66.789 grad(E)=0.217 E(BOND)=50.281 E(ANGL)=43.754 | | E(DIHE)=8.766 E(IMPR)=8.081 E(VDW )=29.573 E(ELEC)=46.561 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1471.905 E(kin)=7209.614 temperature=500.247 | | Etotal =-8681.519 grad(E)=34.820 E(BOND)=2258.588 E(ANGL)=2033.543 | | E(DIHE)=2321.563 E(IMPR)=212.712 E(VDW )=418.016 E(ELEC)=-15977.449 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=37.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=68.675 E(kin)=57.685 temperature=4.003 | | Etotal =82.698 grad(E)=0.388 E(BOND)=47.863 E(ANGL)=45.249 | | E(DIHE)=24.122 E(IMPR)=11.123 E(VDW )=32.532 E(ELEC)=58.141 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=7.585 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00029 0.04377 -0.03293 ang. mom. [amu A/ps] : -83426.50327-150840.33877-147012.95431 kin. ener. [Kcal/mol] : 0.86674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-1718.408 E(kin)=6819.714 temperature=473.194 | | Etotal =-8538.122 grad(E)=34.133 E(BOND)=2226.003 E(ANGL)=2101.245 | | E(DIHE)=2304.935 E(IMPR)=283.080 E(VDW )=423.146 E(ELEC)=-15919.357 | | E(HARM)=0.000 E(CDIH)=10.481 E(NCS )=0.000 E(NOE )=32.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2069.488 E(kin)=6941.233 temperature=481.625 | | Etotal =-9010.721 grad(E)=34.127 E(BOND)=2186.019 E(ANGL)=1894.492 | | E(DIHE)=2293.848 E(IMPR)=240.581 E(VDW )=304.683 E(ELEC)=-15975.456 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=35.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.835 E(kin)=6892.335 temperature=478.232 | | Etotal =-8771.170 grad(E)=34.508 E(BOND)=2175.254 E(ANGL)=1984.530 | | E(DIHE)=2302.142 E(IMPR)=250.512 E(VDW )=354.921 E(ELEC)=-15885.978 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=33.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.802 E(kin)=66.000 temperature=4.579 | | Etotal =123.678 grad(E)=0.466 E(BOND)=50.376 E(ANGL)=62.030 | | E(DIHE)=7.193 E(IMPR)=12.294 E(VDW )=35.718 E(ELEC)=34.599 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2167.629 E(kin)=6879.405 temperature=477.335 | | Etotal =-9047.034 grad(E)=34.075 E(BOND)=2161.007 E(ANGL)=1958.479 | | E(DIHE)=2316.323 E(IMPR)=240.706 E(VDW )=405.886 E(ELEC)=-16171.537 | | E(HARM)=0.000 E(CDIH)=10.720 E(NCS )=0.000 E(NOE )=31.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2112.534 E(kin)=6857.710 temperature=475.830 | | Etotal =-8970.244 grad(E)=34.187 E(BOND)=2147.731 E(ANGL)=1925.821 | | E(DIHE)=2317.244 E(IMPR)=232.145 E(VDW )=413.234 E(ELEC)=-16058.866 | | E(HARM)=0.000 E(CDIH)=15.754 E(NCS )=0.000 E(NOE )=36.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.133 E(kin)=47.682 temperature=3.308 | | Etotal =57.477 grad(E)=0.261 E(BOND)=44.055 E(ANGL)=41.663 | | E(DIHE)=11.778 E(IMPR)=6.067 E(VDW )=35.857 E(ELEC)=89.611 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=2.686 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1995.684 E(kin)=6875.023 temperature=477.031 | | Etotal =-8870.707 grad(E)=34.348 E(BOND)=2161.493 E(ANGL)=1955.175 | | E(DIHE)=2309.693 E(IMPR)=241.328 E(VDW )=384.077 E(ELEC)=-15972.422 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=35.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.365 E(kin)=60.121 temperature=4.172 | | Etotal =138.592 grad(E)=0.410 E(BOND)=49.282 E(ANGL)=60.444 | | E(DIHE)=12.339 E(IMPR)=13.353 E(VDW )=46.161 E(ELEC)=109.937 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2188.345 E(kin)=6897.958 temperature=478.623 | | Etotal =-9086.303 grad(E)=34.130 E(BOND)=2096.128 E(ANGL)=1943.743 | | E(DIHE)=2288.615 E(IMPR)=223.502 E(VDW )=421.536 E(ELEC)=-16101.616 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=23.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.783 E(kin)=6849.019 temperature=475.227 | | Etotal =-9044.801 grad(E)=34.047 E(BOND)=2129.414 E(ANGL)=1943.774 | | E(DIHE)=2310.299 E(IMPR)=230.526 E(VDW )=380.125 E(ELEC)=-16099.251 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=44.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.534 E(kin)=44.422 temperature=3.082 | | Etotal =47.170 grad(E)=0.288 E(BOND)=45.974 E(ANGL)=29.335 | | E(DIHE)=10.377 E(IMPR)=7.495 E(VDW )=14.256 E(ELEC)=29.906 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=9.984 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2062.384 E(kin)=6866.355 temperature=476.430 | | Etotal =-8928.738 grad(E)=34.247 E(BOND)=2150.800 E(ANGL)=1951.375 | | E(DIHE)=2309.895 E(IMPR)=237.727 E(VDW )=382.760 E(ELEC)=-16014.699 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=38.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.279 E(kin)=56.725 temperature=3.936 | | Etotal =142.415 grad(E)=0.400 E(BOND)=50.521 E(ANGL)=52.454 | | E(DIHE)=11.725 E(IMPR)=12.788 E(VDW )=38.623 E(ELEC)=109.225 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2190.331 E(kin)=6767.221 temperature=469.551 | | Etotal =-8957.552 grad(E)=34.005 E(BOND)=2176.060 E(ANGL)=1941.481 | | E(DIHE)=2323.339 E(IMPR)=234.973 E(VDW )=492.654 E(ELEC)=-16172.257 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=36.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.127 E(kin)=6842.250 temperature=474.757 | | Etotal =-9021.377 grad(E)=34.080 E(BOND)=2134.811 E(ANGL)=1925.599 | | E(DIHE)=2308.325 E(IMPR)=231.987 E(VDW )=467.100 E(ELEC)=-16137.134 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=33.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.522 E(kin)=48.139 temperature=3.340 | | Etotal =48.169 grad(E)=0.199 E(BOND)=41.566 E(ANGL)=26.125 | | E(DIHE)=10.674 E(IMPR)=12.934 E(VDW )=25.714 E(ELEC)=40.702 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2091.570 E(kin)=6860.328 temperature=476.012 | | Etotal =-8951.898 grad(E)=34.205 E(BOND)=2146.803 E(ANGL)=1944.931 | | E(DIHE)=2309.503 E(IMPR)=236.292 E(VDW )=403.845 E(ELEC)=-16045.308 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=36.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.386 E(kin)=55.692 temperature=3.864 | | Etotal =131.912 grad(E)=0.368 E(BOND)=48.930 E(ANGL)=48.567 | | E(DIHE)=11.491 E(IMPR)=13.063 E(VDW )=51.165 E(ELEC)=110.329 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=7.984 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00883 0.06802 -0.02809 ang. mom. [amu A/ps] : 118968.22381-222856.00604 236164.06112 kin. ener. [Kcal/mol] : 1.58726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-2352.788 E(kin)=6491.805 temperature=450.441 | | Etotal =-8844.593 grad(E)=33.662 E(BOND)=2139.898 E(ANGL)=1996.612 | | E(DIHE)=2323.339 E(IMPR)=328.962 E(VDW )=492.654 E(ELEC)=-16172.257 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=36.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2807.915 E(kin)=6667.043 temperature=462.600 | | Etotal =-9474.959 grad(E)=32.946 E(BOND)=2020.401 E(ANGL)=1799.681 | | E(DIHE)=2303.108 E(IMPR)=260.629 E(VDW )=366.073 E(ELEC)=-16265.143 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=26.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.421 E(kin)=6545.117 temperature=454.140 | | Etotal =-9174.539 grad(E)=33.625 E(BOND)=2109.104 E(ANGL)=1873.373 | | E(DIHE)=2303.330 E(IMPR)=285.149 E(VDW )=440.586 E(ELEC)=-16227.775 | | E(HARM)=0.000 E(CDIH)=11.500 E(NCS )=0.000 E(NOE )=30.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.180 E(kin)=55.012 temperature=3.817 | | Etotal =126.076 grad(E)=0.312 E(BOND)=46.716 E(ANGL)=40.532 | | E(DIHE)=10.695 E(IMPR)=20.334 E(VDW )=30.095 E(ELEC)=36.964 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=3.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3001.069 E(kin)=6542.005 temperature=453.924 | | Etotal =-9543.074 grad(E)=33.195 E(BOND)=2076.639 E(ANGL)=1759.032 | | E(DIHE)=2299.519 E(IMPR)=251.388 E(VDW )=440.460 E(ELEC)=-16409.109 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=30.060 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2922.946 E(kin)=6507.646 temperature=451.540 | | Etotal =-9430.592 grad(E)=33.302 E(BOND)=2081.976 E(ANGL)=1812.921 | | E(DIHE)=2304.097 E(IMPR)=254.802 E(VDW )=413.883 E(ELEC)=-16349.773 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=36.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.126 E(kin)=46.703 temperature=3.241 | | Etotal =67.764 grad(E)=0.228 E(BOND)=41.631 E(ANGL)=36.788 | | E(DIHE)=10.398 E(IMPR)=5.887 E(VDW )=26.061 E(ELEC)=57.302 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=6.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2776.184 E(kin)=6526.381 temperature=452.840 | | Etotal =-9302.565 grad(E)=33.463 E(BOND)=2095.540 E(ANGL)=1843.147 | | E(DIHE)=2303.714 E(IMPR)=269.976 E(VDW )=427.234 E(ELEC)=-16288.774 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=33.224 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.888 E(kin)=54.358 temperature=3.772 | | Etotal =163.201 grad(E)=0.318 E(BOND)=46.279 E(ANGL)=49.109 | | E(DIHE)=10.554 E(IMPR)=21.315 E(VDW )=31.156 E(ELEC)=77.755 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2970.761 E(kin)=6469.629 temperature=448.902 | | Etotal =-9440.390 grad(E)=33.622 E(BOND)=2121.998 E(ANGL)=1817.803 | | E(DIHE)=2319.625 E(IMPR)=250.805 E(VDW )=490.544 E(ELEC)=-16494.227 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=40.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2992.749 E(kin)=6481.034 temperature=449.694 | | Etotal =-9473.784 grad(E)=33.228 E(BOND)=2079.335 E(ANGL)=1817.447 | | E(DIHE)=2302.691 E(IMPR)=258.679 E(VDW )=484.852 E(ELEC)=-16468.708 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=39.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.577 E(kin)=48.766 temperature=3.384 | | Etotal =50.562 grad(E)=0.360 E(BOND)=40.229 E(ANGL)=33.939 | | E(DIHE)=7.435 E(IMPR)=11.716 E(VDW )=37.608 E(ELEC)=44.657 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2848.372 E(kin)=6511.266 temperature=451.792 | | Etotal =-9359.638 grad(E)=33.385 E(BOND)=2090.138 E(ANGL)=1834.580 | | E(DIHE)=2303.373 E(IMPR)=266.210 E(VDW )=446.440 E(ELEC)=-16348.752 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=35.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.194 E(kin)=56.741 temperature=3.937 | | Etotal =158.503 grad(E)=0.350 E(BOND)=45.007 E(ANGL)=46.244 | | E(DIHE)=9.640 E(IMPR)=19.416 E(VDW )=43.085 E(ELEC)=109.041 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=6.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3165.572 E(kin)=6444.951 temperature=447.190 | | Etotal =-9610.523 grad(E)=33.476 E(BOND)=2092.142 E(ANGL)=1794.056 | | E(DIHE)=2324.049 E(IMPR)=254.480 E(VDW )=542.986 E(ELEC)=-16668.098 | | E(HARM)=0.000 E(CDIH)=16.402 E(NCS )=0.000 E(NOE )=33.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3071.240 E(kin)=6508.957 temperature=451.631 | | Etotal =-9580.197 grad(E)=33.203 E(BOND)=2079.857 E(ANGL)=1801.692 | | E(DIHE)=2308.805 E(IMPR)=253.212 E(VDW )=578.711 E(ELEC)=-16647.770 | | E(HARM)=0.000 E(CDIH)=12.660 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 50 steps ----------------------- | E(kin)+E(total)=56.524 E(kin)=43.144 temperature=2.994 | | Etotal =70.301 grad(E)=0.352 E(BOND)=35.177 E(ANGL)=32.647 | | E(DIHE)=7.800 E(IMPR)=8.246 E(VDW )=32.826 E(ELEC)=74.359 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2904.089 E(kin)=6510.688 temperature=451.751 | | Etotal =-9414.778 grad(E)=33.339 E(BOND)=2087.568 E(ANGL)=1826.358 | | E(DIHE)=2304.731 E(IMPR)=262.961 E(VDW )=479.508 E(ELEC)=-16423.506 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=34.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.918 E(kin)=53.675 temperature=3.724 | | Etotal =170.877 grad(E)=0.359 E(BOND)=42.993 E(ANGL)=45.532 | | E(DIHE)=9.510 E(IMPR)=18.205 E(VDW )=70.300 E(ELEC)=164.513 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=6.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.10101 0.01340 -0.03058 ang. mom. [amu A/ps] : 65872.61008 -92253.00991-133746.48118 kin. ener. [Kcal/mol] : 3.26973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-3306.089 E(kin)=6189.380 temperature=429.457 | | Etotal =-9495.469 grad(E)=33.157 E(BOND)=2056.057 E(ANGL)=1843.403 | | E(DIHE)=2324.049 E(IMPR)=356.272 E(VDW )=542.986 E(ELEC)=-16668.098 | | E(HARM)=0.000 E(CDIH)=16.402 E(NCS )=0.000 E(NOE )=33.459 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3777.441 E(kin)=6107.004 temperature=423.741 | | Etotal =-9884.445 grad(E)=32.784 E(BOND)=2004.888 E(ANGL)=1770.554 | | E(DIHE)=2287.263 E(IMPR)=267.573 E(VDW )=468.939 E(ELEC)=-16726.051 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=34.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.760 E(kin)=6182.351 temperature=428.969 | | Etotal =-9768.111 grad(E)=32.764 E(BOND)=2053.302 E(ANGL)=1772.902 | | E(DIHE)=2294.731 E(IMPR)=287.838 E(VDW )=523.156 E(ELEC)=-16742.209 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=30.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.854 E(kin)=53.961 temperature=3.744 | | Etotal =146.390 grad(E)=0.425 E(BOND)=51.547 E(ANGL)=58.296 | | E(DIHE)=12.643 E(IMPR)=24.839 E(VDW )=16.661 E(ELEC)=39.808 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3801.697 E(kin)=6115.410 temperature=424.325 | | Etotal =-9917.107 grad(E)=32.611 E(BOND)=2063.287 E(ANGL)=1752.827 | | E(DIHE)=2294.108 E(IMPR)=266.730 E(VDW )=564.339 E(ELEC)=-16911.636 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=40.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.484 E(kin)=6128.737 temperature=425.249 | | Etotal =-9887.221 grad(E)=32.518 E(BOND)=2029.695 E(ANGL)=1760.783 | | E(DIHE)=2292.161 E(IMPR)=271.565 E(VDW )=535.578 E(ELEC)=-16823.230 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=35.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.230 E(kin)=56.188 temperature=3.899 | | Etotal =63.334 grad(E)=0.443 E(BOND)=37.440 E(ANGL)=38.877 | | E(DIHE)=6.128 E(IMPR)=10.553 E(VDW )=51.251 E(ELEC)=89.001 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3672.122 E(kin)=6155.544 temperature=427.109 | | Etotal =-9827.666 grad(E)=32.641 E(BOND)=2041.499 E(ANGL)=1766.843 | | E(DIHE)=2293.446 E(IMPR)=279.701 E(VDW )=529.367 E(ELEC)=-16782.720 | | E(HARM)=0.000 E(CDIH)=11.032 E(NCS )=0.000 E(NOE )=33.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.879 E(kin)=61.262 temperature=4.251 | | Etotal =127.543 grad(E)=0.451 E(BOND)=46.570 E(ANGL)=49.916 | | E(DIHE)=10.017 E(IMPR)=20.745 E(VDW )=38.610 E(ELEC)=79.962 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=3.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3772.287 E(kin)=6202.216 temperature=430.348 | | Etotal =-9974.503 grad(E)=31.974 E(BOND)=2028.607 E(ANGL)=1671.593 | | E(DIHE)=2305.958 E(IMPR)=272.620 E(VDW )=510.667 E(ELEC)=-16799.848 | | E(HARM)=0.000 E(CDIH)=7.596 E(NCS )=0.000 E(NOE )=28.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3792.049 E(kin)=6121.848 temperature=424.771 | | Etotal =-9913.897 grad(E)=32.454 E(BOND)=2031.110 E(ANGL)=1761.280 | | E(DIHE)=2301.086 E(IMPR)=269.808 E(VDW )=540.609 E(ELEC)=-16866.828 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=34.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.334 E(kin)=55.281 temperature=3.836 | | Etotal =59.679 grad(E)=0.449 E(BOND)=35.534 E(ANGL)=45.209 | | E(DIHE)=10.867 E(IMPR)=8.190 E(VDW )=41.518 E(ELEC)=54.565 | | E(HARM)=0.000 E(CDIH)=5.220 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3712.098 E(kin)=6144.312 temperature=426.330 | | Etotal =-9856.410 grad(E)=32.579 E(BOND)=2038.036 E(ANGL)=1764.989 | | E(DIHE)=2295.993 E(IMPR)=276.404 E(VDW )=533.115 E(ELEC)=-16810.756 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=33.725 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.001 E(kin)=61.425 temperature=4.262 | | Etotal =116.981 grad(E)=0.459 E(BOND)=43.482 E(ANGL)=48.469 | | E(DIHE)=10.919 E(IMPR)=18.194 E(VDW )=39.956 E(ELEC)=82.627 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3983.330 E(kin)=6158.609 temperature=427.322 | | Etotal =-10141.939 grad(E)=31.986 E(BOND)=2027.067 E(ANGL)=1646.324 | | E(DIHE)=2322.589 E(IMPR)=285.275 E(VDW )=545.210 E(ELEC)=-17024.150 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=44.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3899.804 E(kin)=6150.897 temperature=426.787 | | Etotal =-10050.701 grad(E)=32.336 E(BOND)=2016.674 E(ANGL)=1695.186 | | E(DIHE)=2323.669 E(IMPR)=273.151 E(VDW )=518.873 E(ELEC)=-16921.586 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=32.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.361 E(kin)=41.906 temperature=2.908 | | Etotal =73.831 grad(E)=0.349 E(BOND)=39.491 E(ANGL)=30.654 | | E(DIHE)=6.502 E(IMPR)=13.267 E(VDW )=28.723 E(ELEC)=82.911 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=5.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3759.024 E(kin)=6145.958 temperature=426.444 | | Etotal =-9904.983 grad(E)=32.518 E(BOND)=2032.696 E(ANGL)=1747.538 | | E(DIHE)=2302.912 E(IMPR)=275.591 E(VDW )=529.554 E(ELEC)=-16838.464 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=33.399 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.443 E(kin)=57.244 temperature=3.972 | | Etotal =136.763 grad(E)=0.447 E(BOND)=43.514 E(ANGL)=53.948 | | E(DIHE)=15.608 E(IMPR)=17.154 E(VDW )=37.969 E(ELEC)=95.614 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.04793 -0.00791 0.03146 ang. mom. [amu A/ps] : 82817.46629 38473.67858 -92659.98907 kin. ener. [Kcal/mol] : 0.96778 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-4196.438 E(kin)=5818.977 temperature=403.756 | | Etotal =-10015.415 grad(E)=31.755 E(BOND)=1994.263 E(ANGL)=1691.542 | | E(DIHE)=2322.589 E(IMPR)=399.385 E(VDW )=545.210 E(ELEC)=-17024.150 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=44.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4502.739 E(kin)=5828.633 temperature=404.426 | | Etotal =-10331.372 grad(E)=30.953 E(BOND)=1853.517 E(ANGL)=1641.411 | | E(DIHE)=2314.545 E(IMPR)=299.615 E(VDW )=547.565 E(ELEC)=-17015.530 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=20.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4388.211 E(kin)=5802.220 temperature=402.594 | | Etotal =-10190.431 grad(E)=31.343 E(BOND)=1948.184 E(ANGL)=1655.747 | | E(DIHE)=2321.149 E(IMPR)=303.289 E(VDW )=569.368 E(ELEC)=-17031.878 | | E(HARM)=0.000 E(CDIH)=11.304 E(NCS )=0.000 E(NOE )=32.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.330 E(kin)=41.436 temperature=2.875 | | Etotal =77.661 grad(E)=0.227 E(BOND)=48.773 E(ANGL)=40.455 | | E(DIHE)=6.974 E(IMPR)=32.204 E(VDW )=20.867 E(ELEC)=37.819 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4620.761 E(kin)=5834.135 temperature=404.808 | | Etotal =-10454.896 grad(E)=31.050 E(BOND)=1858.236 E(ANGL)=1588.355 | | E(DIHE)=2295.561 E(IMPR)=263.887 E(VDW )=570.481 E(ELEC)=-17096.224 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=44.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4547.949 E(kin)=5780.492 temperature=401.086 | | Etotal =-10328.441 grad(E)=31.140 E(BOND)=1927.541 E(ANGL)=1635.150 | | E(DIHE)=2304.732 E(IMPR)=285.044 E(VDW )=558.768 E(ELEC)=-17083.301 | | E(HARM)=0.000 E(CDIH)=11.554 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)=26.025 E(kin)=46.964 temperature=3.259 | | Etotal =56.480 grad(E)=0.252 E(BOND)=46.890 E(ANGL)=41.378 | | E(DIHE)=9.824 E(IMPR)=14.350 E(VDW )=25.510 E(ELEC)=42.555 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=3.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4468.080 E(kin)=5791.356 temperature=401.840 | | Etotal =-10259.436 grad(E)=31.242 E(BOND)=1937.862 E(ANGL)=1645.449 | | E(DIHE)=2312.941 E(IMPR)=294.167 E(VDW )=564.068 E(ELEC)=-17057.590 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=32.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.776 E(kin)=45.600 temperature=3.164 | | Etotal =96.811 grad(E)=0.260 E(BOND)=48.941 E(ANGL)=42.195 | | E(DIHE)=11.830 E(IMPR)=26.547 E(VDW )=23.900 E(ELEC)=47.767 | | E(HARM)=0.000 E(CDIH)=3.698 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 | ------------------------------------------------------------------------------- NBONDS: found 599753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4704.476 E(kin)=5805.392 temperature=402.814 | | Etotal =-10509.868 grad(E)=30.905 E(BOND)=1795.389 E(ANGL)=1582.711 | | E(DIHE)=2309.999 E(IMPR)=251.316 E(VDW )=614.888 E(ELEC)=-17111.725 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=37.196 | | 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)=-4646.835 E(kin)=5774.391 temperature=400.663 | | Etotal =-10421.226 grad(E)=30.976 E(BOND)=1915.050 E(ANGL)=1629.575 | | E(DIHE)=2301.718 E(IMPR)=265.888 E(VDW )=615.644 E(ELEC)=-17200.343 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=39.386 | | 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)=34.607 E(kin)=42.039 temperature=2.917 | | Etotal =56.602 grad(E)=0.269 E(BOND)=43.878 E(ANGL)=33.239 | | E(DIHE)=12.818 E(IMPR)=11.147 E(VDW )=50.202 E(ELEC)=44.712 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=5.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4527.665 E(kin)=5785.701 temperature=401.447 | | Etotal =-10313.366 grad(E)=31.153 E(BOND)=1930.258 E(ANGL)=1640.157 | | E(DIHE)=2309.200 E(IMPR)=284.740 E(VDW )=581.260 E(ELEC)=-17105.174 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=34.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.023 E(kin)=45.158 temperature=3.133 | | Etotal =114.600 grad(E)=0.291 E(BOND)=48.521 E(ANGL)=40.140 | | E(DIHE)=13.269 E(IMPR)=26.248 E(VDW )=42.568 E(ELEC)=81.952 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=6.583 | | 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 600980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4665.223 E(kin)=5732.346 temperature=397.745 | | Etotal =-10397.569 grad(E)=31.011 E(BOND)=1849.022 E(ANGL)=1650.490 | | E(DIHE)=2305.922 E(IMPR)=266.804 E(VDW )=629.578 E(ELEC)=-17153.992 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=44.754 | | 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)=-4688.560 E(kin)=5758.420 temperature=399.554 | | Etotal =-10446.980 grad(E)=30.896 E(BOND)=1905.180 E(ANGL)=1602.755 | | E(DIHE)=2303.568 E(IMPR)=275.195 E(VDW )=649.380 E(ELEC)=-17230.785 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=36.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.279 E(kin)=28.275 temperature=1.962 | | Etotal =32.210 grad(E)=0.206 E(BOND)=45.382 E(ANGL)=31.641 | | E(DIHE)=8.239 E(IMPR)=7.437 E(VDW )=20.727 E(ELEC)=46.409 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=6.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4567.889 E(kin)=5778.881 temperature=400.974 | | Etotal =-10346.770 grad(E)=31.089 E(BOND)=1923.989 E(ANGL)=1630.807 | | E(DIHE)=2307.792 E(IMPR)=282.354 E(VDW )=598.290 E(ELEC)=-17136.577 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=35.060 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.430 E(kin)=43.230 temperature=3.000 | | Etotal =116.002 grad(E)=0.294 E(BOND)=48.974 E(ANGL)=41.485 | | E(DIHE)=12.448 E(IMPR)=23.401 E(VDW )=48.337 E(ELEC)=92.379 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.06028 0.06828 0.01817 ang. mom. [amu A/ps] : -11505.28390 120692.75785 11095.68466 kin. ener. [Kcal/mol] : 2.49207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-4817.485 E(kin)=5456.381 temperature=378.597 | | Etotal =-10273.865 grad(E)=30.860 E(BOND)=1819.378 E(ANGL)=1697.115 | | E(DIHE)=2305.922 E(IMPR)=373.526 E(VDW )=629.578 E(ELEC)=-17153.992 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=44.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5342.197 E(kin)=5434.261 temperature=377.062 | | Etotal =-10776.458 grad(E)=29.815 E(BOND)=1787.450 E(ANGL)=1517.299 | | E(DIHE)=2323.161 E(IMPR)=289.771 E(VDW )=661.400 E(ELEC)=-17399.970 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=39.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5101.624 E(kin)=5468.151 temperature=379.414 | | Etotal =-10569.775 grad(E)=30.338 E(BOND)=1851.291 E(ANGL)=1589.130 | | E(DIHE)=2304.015 E(IMPR)=296.487 E(VDW )=663.234 E(ELEC)=-17318.645 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=33.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.461 E(kin)=30.291 temperature=2.102 | | Etotal =152.220 grad(E)=0.264 E(BOND)=38.702 E(ANGL)=47.811 | | E(DIHE)=11.020 E(IMPR)=22.219 E(VDW )=27.621 E(ELEC)=87.506 | | E(HARM)=0.000 E(CDIH)=3.223 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 | ------------------------------------------------------------------------------- NBONDS: found 602051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5440.068 E(kin)=5479.846 temperature=380.225 | | Etotal =-10919.914 grad(E)=29.832 E(BOND)=1783.086 E(ANGL)=1526.173 | | E(DIHE)=2292.549 E(IMPR)=261.188 E(VDW )=635.926 E(ELEC)=-17465.632 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=37.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5398.765 E(kin)=5417.966 temperature=375.932 | | Etotal =-10816.731 grad(E)=29.957 E(BOND)=1817.035 E(ANGL)=1538.881 | | E(DIHE)=2295.171 E(IMPR)=276.632 E(VDW )=629.345 E(ELEC)=-17419.706 | | E(HARM)=0.000 E(CDIH)=11.227 E(NCS )=0.000 E(NOE )=34.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.749 E(kin)=35.028 temperature=2.430 | | Etotal =41.600 grad(E)=0.225 E(BOND)=32.619 E(ANGL)=23.629 | | E(DIHE)=9.693 E(IMPR)=13.141 E(VDW )=12.347 E(ELEC)=28.748 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5250.194 E(kin)=5443.058 temperature=377.673 | | Etotal =-10693.253 grad(E)=30.148 E(BOND)=1834.163 E(ANGL)=1564.005 | | E(DIHE)=2299.593 E(IMPR)=286.559 E(VDW )=646.290 E(ELEC)=-17369.176 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=34.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.896 E(kin)=41.254 temperature=2.862 | | Etotal =166.426 grad(E)=0.311 E(BOND)=39.678 E(ANGL)=45.314 | | E(DIHE)=11.280 E(IMPR)=20.779 E(VDW )=27.291 E(ELEC)=82.433 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5531.253 E(kin)=5418.016 temperature=375.935 | | Etotal =-10949.270 grad(E)=29.882 E(BOND)=1779.585 E(ANGL)=1546.936 | | E(DIHE)=2306.541 E(IMPR)=257.769 E(VDW )=625.041 E(ELEC)=-17512.526 | | E(HARM)=0.000 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=36.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5508.905 E(kin)=5414.635 temperature=375.701 | | Etotal =-10923.540 grad(E)=29.873 E(BOND)=1809.971 E(ANGL)=1542.394 | | E(DIHE)=2292.958 E(IMPR)=266.109 E(VDW )=644.475 E(ELEC)=-17525.671 | | E(HARM)=0.000 E(CDIH)=10.769 E(NCS )=0.000 E(NOE )=35.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.586 E(kin)=29.082 temperature=2.018 | | Etotal =30.993 grad(E)=0.157 E(BOND)=37.687 E(ANGL)=24.696 | | E(DIHE)=9.799 E(IMPR)=11.291 E(VDW )=11.233 E(ELEC)=27.521 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5336.431 E(kin)=5433.584 temperature=377.015 | | Etotal =-10770.015 grad(E)=30.056 E(BOND)=1826.099 E(ANGL)=1556.802 | | E(DIHE)=2297.381 E(IMPR)=279.743 E(VDW )=645.685 E(ELEC)=-17421.341 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=34.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.498 E(kin)=39.950 temperature=2.772 | | Etotal =174.843 grad(E)=0.299 E(BOND)=40.657 E(ANGL)=40.939 | | E(DIHE)=11.253 E(IMPR)=20.573 E(VDW )=23.223 E(ELEC)=101.119 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5591.341 E(kin)=5387.117 temperature=373.791 | | Etotal =-10978.458 grad(E)=29.837 E(BOND)=1785.581 E(ANGL)=1586.002 | | E(DIHE)=2292.329 E(IMPR)=297.831 E(VDW )=685.152 E(ELEC)=-17668.790 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=33.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5591.148 E(kin)=5411.356 temperature=375.473 | | Etotal =-11002.504 grad(E)=29.733 E(BOND)=1799.684 E(ANGL)=1525.327 | | E(DIHE)=2304.252 E(IMPR)=271.008 E(VDW )=653.633 E(ELEC)=-17602.430 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=35.311 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.367 E(kin)=36.247 temperature=2.515 | | Etotal =44.209 grad(E)=0.229 E(BOND)=34.600 E(ANGL)=33.879 | | E(DIHE)=6.699 E(IMPR)=18.111 E(VDW )=23.620 E(ELEC)=64.980 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5400.111 E(kin)=5428.027 temperature=376.630 | | Etotal =-10828.137 grad(E)=29.975 E(BOND)=1819.495 E(ANGL)=1548.933 | | E(DIHE)=2299.099 E(IMPR)=277.559 E(VDW )=647.672 E(ELEC)=-17466.613 | | E(HARM)=0.000 E(CDIH)=10.974 E(NCS )=0.000 E(NOE )=34.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.560 E(kin)=40.226 temperature=2.791 | | Etotal =183.169 grad(E)=0.316 E(BOND)=40.864 E(ANGL)=41.590 | | E(DIHE)=10.726 E(IMPR)=20.341 E(VDW )=23.576 E(ELEC)=121.955 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=4.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.03565 0.02206 -0.06470 ang. mom. [amu A/ps] : -47214.86723 136178.82998 6006.57054 kin. ener. [Kcal/mol] : 1.71707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-5753.517 E(kin)=5085.305 temperature=352.850 | | Etotal =-10838.822 grad(E)=29.775 E(BOND)=1759.693 E(ANGL)=1632.393 | | E(DIHE)=2292.329 E(IMPR)=416.963 E(VDW )=685.152 E(ELEC)=-17668.790 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=33.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6152.555 E(kin)=5097.250 temperature=353.678 | | Etotal =-11249.805 grad(E)=28.674 E(BOND)=1718.949 E(ANGL)=1443.962 | | E(DIHE)=2305.203 E(IMPR)=262.356 E(VDW )=649.744 E(ELEC)=-17668.749 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=33.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6006.521 E(kin)=5092.791 temperature=353.369 | | Etotal =-11099.312 grad(E)=29.263 E(BOND)=1768.377 E(ANGL)=1476.170 | | E(DIHE)=2306.757 E(IMPR)=289.585 E(VDW )=707.121 E(ELEC)=-17689.337 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=33.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.780 E(kin)=41.926 temperature=2.909 | | Etotal =106.154 grad(E)=0.303 E(BOND)=32.470 E(ANGL)=50.620 | | E(DIHE)=10.775 E(IMPR)=33.557 E(VDW )=31.680 E(ELEC)=27.992 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6236.483 E(kin)=5031.289 temperature=349.102 | | Etotal =-11267.772 grad(E)=28.817 E(BOND)=1774.583 E(ANGL)=1431.468 | | E(DIHE)=2292.396 E(IMPR)=273.221 E(VDW )=726.959 E(ELEC)=-17806.816 | | E(HARM)=0.000 E(CDIH)=10.390 E(NCS )=0.000 E(NOE )=30.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.825 E(kin)=5053.143 temperature=350.618 | | Etotal =-11241.969 grad(E)=29.047 E(BOND)=1743.161 E(ANGL)=1456.581 | | E(DIHE)=2297.516 E(IMPR)=271.894 E(VDW )=681.379 E(ELEC)=-17736.754 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=34.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.907 E(kin)=26.174 temperature=1.816 | | Etotal =37.515 grad(E)=0.263 E(BOND)=17.029 E(ANGL)=24.953 | | E(DIHE)=6.633 E(IMPR)=7.725 E(VDW )=15.904 E(ELEC)=38.318 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=3.400 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6097.673 E(kin)=5072.967 temperature=351.994 | | Etotal =-11170.640 grad(E)=29.155 E(BOND)=1755.769 E(ANGL)=1466.376 | | E(DIHE)=2302.136 E(IMPR)=280.739 E(VDW )=694.250 E(ELEC)=-17713.045 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=34.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.208 E(kin)=40.180 temperature=2.788 | | Etotal =106.891 grad(E)=0.304 E(BOND)=28.829 E(ANGL)=41.091 | | E(DIHE)=10.070 E(IMPR)=25.906 E(VDW )=28.177 E(ELEC)=41.085 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6282.652 E(kin)=5037.963 temperature=349.565 | | Etotal =-11320.615 grad(E)=29.247 E(BOND)=1750.507 E(ANGL)=1472.614 | | E(DIHE)=2306.343 E(IMPR)=268.266 E(VDW )=735.438 E(ELEC)=-17895.975 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=34.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6267.744 E(kin)=5051.546 temperature=350.507 | | Etotal =-11319.290 grad(E)=28.889 E(BOND)=1735.845 E(ANGL)=1452.152 | | E(DIHE)=2289.989 E(IMPR)=269.313 E(VDW )=683.856 E(ELEC)=-17792.841 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=32.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.698 E(kin)=33.207 temperature=2.304 | | Etotal =40.912 grad(E)=0.290 E(BOND)=18.379 E(ANGL)=26.504 | | E(DIHE)=13.165 E(IMPR)=12.608 E(VDW )=30.607 E(ELEC)=38.504 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6154.363 E(kin)=5065.827 temperature=351.498 | | Etotal =-11220.190 grad(E)=29.066 E(BOND)=1749.128 E(ANGL)=1461.634 | | E(DIHE)=2298.087 E(IMPR)=276.931 E(VDW )=690.785 E(ELEC)=-17739.644 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=33.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.250 E(kin)=39.317 temperature=2.728 | | Etotal =114.392 grad(E)=0.324 E(BOND)=27.475 E(ANGL)=37.480 | | E(DIHE)=12.576 E(IMPR)=23.009 E(VDW )=29.421 E(ELEC)=55.086 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=3.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6402.938 E(kin)=5036.648 temperature=349.474 | | Etotal =-11439.587 grad(E)=28.638 E(BOND)=1696.818 E(ANGL)=1419.492 | | E(DIHE)=2320.966 E(IMPR)=278.764 E(VDW )=760.691 E(ELEC)=-17957.828 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6346.556 E(kin)=5058.050 temperature=350.959 | | Etotal =-11404.606 grad(E)=28.763 E(BOND)=1730.987 E(ANGL)=1425.833 | | E(DIHE)=2313.646 E(IMPR)=265.522 E(VDW )=761.469 E(ELEC)=-17940.327 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=31.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.673 E(kin)=36.102 temperature=2.505 | | Etotal =57.906 grad(E)=0.184 E(BOND)=22.330 E(ANGL)=21.993 | | E(DIHE)=3.163 E(IMPR)=10.880 E(VDW )=20.580 E(ELEC)=37.000 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6202.411 E(kin)=5063.883 temperature=351.363 | | Etotal =-11266.294 grad(E)=28.991 E(BOND)=1744.592 E(ANGL)=1452.684 | | E(DIHE)=2301.977 E(IMPR)=274.078 E(VDW )=708.456 E(ELEC)=-17789.815 | | E(HARM)=0.000 E(CDIH)=8.613 E(NCS )=0.000 E(NOE )=33.120 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.737 E(kin)=38.685 temperature=2.684 | | Etotal =130.496 grad(E)=0.323 E(BOND)=27.432 E(ANGL)=37.614 | | E(DIHE)=12.904 E(IMPR)=21.238 E(VDW )=41.132 E(ELEC)=100.844 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.01358 -0.03028 -0.01636 ang. mom. [amu A/ps] : 17869.04632-359696.20066 187333.29989 kin. ener. [Kcal/mol] : 0.39555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-6583.564 E(kin)=4728.255 temperature=328.075 | | Etotal =-11311.818 grad(E)=28.651 E(BOND)=1671.264 E(ANGL)=1461.308 | | E(DIHE)=2320.966 E(IMPR)=390.270 E(VDW )=760.691 E(ELEC)=-17957.828 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7051.735 E(kin)=4748.584 temperature=329.486 | | Etotal =-11800.319 grad(E)=27.866 E(BOND)=1618.426 E(ANGL)=1349.031 | | E(DIHE)=2296.641 E(IMPR)=257.300 E(VDW )=746.935 E(ELEC)=-18114.902 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=38.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6880.122 E(kin)=4742.413 temperature=329.058 | | Etotal =-11622.535 grad(E)=28.042 E(BOND)=1666.233 E(ANGL)=1366.161 | | E(DIHE)=2309.419 E(IMPR)=276.648 E(VDW )=757.637 E(ELEC)=-18039.028 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.132 E(kin)=48.460 temperature=3.362 | | Etotal =105.728 grad(E)=0.276 E(BOND)=26.874 E(ANGL)=23.854 | | E(DIHE)=8.896 E(IMPR)=32.616 E(VDW )=18.942 E(ELEC)=61.404 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=2.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7191.895 E(kin)=4699.116 temperature=326.053 | | Etotal =-11891.011 grad(E)=27.567 E(BOND)=1594.909 E(ANGL)=1370.721 | | E(DIHE)=2312.772 E(IMPR)=262.401 E(VDW )=852.046 E(ELEC)=-18329.762 | | E(HARM)=0.000 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=34.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7164.536 E(kin)=4699.423 temperature=326.075 | | Etotal =-11863.959 grad(E)=27.622 E(BOND)=1638.039 E(ANGL)=1345.336 | | E(DIHE)=2294.040 E(IMPR)=258.124 E(VDW )=791.786 E(ELEC)=-18232.054 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=32.401 | | 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)=40.151 E(kin)=32.793 temperature=2.275 | | Etotal =39.647 grad(E)=0.330 E(BOND)=21.445 E(ANGL)=30.113 | | E(DIHE)=8.973 E(IMPR)=14.255 E(VDW )=49.185 E(ELEC)=84.398 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7022.329 E(kin)=4720.918 temperature=327.566 | | Etotal =-11743.247 grad(E)=27.832 E(BOND)=1652.136 E(ANGL)=1355.749 | | E(DIHE)=2301.730 E(IMPR)=267.386 E(VDW )=774.712 E(ELEC)=-18135.541 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=32.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.617 E(kin)=46.626 temperature=3.235 | | Etotal =144.729 grad(E)=0.370 E(BOND)=28.103 E(ANGL)=29.092 | | E(DIHE)=11.788 E(IMPR)=26.820 E(VDW )=40.994 E(ELEC)=121.497 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7313.906 E(kin)=4733.658 temperature=328.450 | | Etotal =-12047.564 grad(E)=27.056 E(BOND)=1598.851 E(ANGL)=1314.851 | | E(DIHE)=2296.156 E(IMPR)=254.015 E(VDW )=759.129 E(ELEC)=-18306.251 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=30.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7249.965 E(kin)=4699.493 temperature=326.080 | | Etotal =-11949.458 grad(E)=27.511 E(BOND)=1621.182 E(ANGL)=1336.721 | | E(DIHE)=2304.915 E(IMPR)=260.527 E(VDW )=794.883 E(ELEC)=-18308.177 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=31.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.995 E(kin)=28.542 temperature=1.980 | | Etotal =40.965 grad(E)=0.219 E(BOND)=22.175 E(ANGL)=25.357 | | E(DIHE)=10.177 E(IMPR)=9.220 E(VDW )=32.300 E(ELEC)=25.733 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7098.208 E(kin)=4713.776 temperature=327.071 | | Etotal =-11811.984 grad(E)=27.725 E(BOND)=1641.818 E(ANGL)=1349.406 | | E(DIHE)=2302.791 E(IMPR)=265.100 E(VDW )=781.435 E(ELEC)=-18193.087 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=32.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.588 E(kin)=42.695 temperature=2.962 | | Etotal =154.833 grad(E)=0.361 E(BOND)=30.056 E(ANGL)=29.309 | | E(DIHE)=11.376 E(IMPR)=22.766 E(VDW )=39.478 E(ELEC)=129.169 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7335.279 E(kin)=4677.227 temperature=324.535 | | Etotal =-12012.506 grad(E)=27.234 E(BOND)=1642.348 E(ANGL)=1352.826 | | E(DIHE)=2298.156 E(IMPR)=261.840 E(VDW )=848.756 E(ELEC)=-18452.873 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=29.082 | | 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)=-7318.417 E(kin)=4684.999 temperature=325.074 | | Etotal =-12003.416 grad(E)=27.397 E(BOND)=1625.616 E(ANGL)=1328.571 | | E(DIHE)=2302.957 E(IMPR)=264.618 E(VDW )=776.826 E(ELEC)=-18341.636 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=31.092 | | 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)=12.030 E(kin)=30.521 temperature=2.118 | | Etotal =33.422 grad(E)=0.344 E(BOND)=23.415 E(ANGL)=23.589 | | E(DIHE)=5.775 E(IMPR)=14.734 E(VDW )=29.489 E(ELEC)=51.143 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7153.260 E(kin)=4706.582 temperature=326.572 | | Etotal =-11859.842 grad(E)=27.643 E(BOND)=1637.768 E(ANGL)=1344.197 | | E(DIHE)=2302.833 E(IMPR)=264.979 E(VDW )=780.283 E(ELEC)=-18230.224 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=31.977 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.321 E(kin)=41.896 temperature=2.907 | | Etotal =158.526 grad(E)=0.384 E(BOND)=29.391 E(ANGL)=29.407 | | E(DIHE)=10.267 E(IMPR)=21.049 E(VDW )=37.286 E(ELEC)=131.548 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.570 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00810 0.02279 -0.03504 ang. mom. [amu A/ps] : 273906.85427 51197.99745 62155.52057 kin. ener. [Kcal/mol] : 0.52373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-7550.445 E(kin)=4341.977 temperature=301.273 | | Etotal =-11892.422 grad(E)=27.288 E(BOND)=1616.658 E(ANGL)=1397.134 | | E(DIHE)=2298.156 E(IMPR)=363.305 E(VDW )=848.756 E(ELEC)=-18452.873 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=29.082 | | 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 616292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8027.740 E(kin)=4362.779 temperature=302.716 | | Etotal =-12390.519 grad(E)=26.646 E(BOND)=1580.123 E(ANGL)=1232.491 | | E(DIHE)=2289.528 E(IMPR)=251.821 E(VDW )=865.330 E(ELEC)=-18649.803 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=31.622 | | 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)=-7820.069 E(kin)=4383.246 temperature=304.136 | | Etotal =-12203.315 grad(E)=26.816 E(BOND)=1603.821 E(ANGL)=1284.802 | | E(DIHE)=2305.505 E(IMPR)=266.022 E(VDW )=817.808 E(ELEC)=-18519.989 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.081 E(kin)=32.520 temperature=2.256 | | Etotal =140.914 grad(E)=0.244 E(BOND)=26.808 E(ANGL)=37.309 | | E(DIHE)=9.025 E(IMPR)=25.693 E(VDW )=22.679 E(ELEC)=59.482 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=2.527 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8096.354 E(kin)=4298.095 temperature=298.228 | | Etotal =-12394.450 grad(E)=26.394 E(BOND)=1564.813 E(ANGL)=1238.024 | | E(DIHE)=2318.274 E(IMPR)=246.829 E(VDW )=892.442 E(ELEC)=-18691.632 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=32.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8081.420 E(kin)=4329.838 temperature=300.431 | | Etotal =-12411.258 grad(E)=26.426 E(BOND)=1574.233 E(ANGL)=1252.159 | | E(DIHE)=2292.654 E(IMPR)=245.598 E(VDW )=855.310 E(ELEC)=-18671.937 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=33.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.549 E(kin)=24.537 temperature=1.703 | | Etotal =28.345 grad(E)=0.146 E(BOND)=21.838 E(ANGL)=20.727 | | E(DIHE)=11.382 E(IMPR)=11.065 E(VDW )=18.134 E(ELEC)=18.703 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7950.745 E(kin)=4356.542 temperature=302.284 | | Etotal =-12307.287 grad(E)=26.621 E(BOND)=1589.027 E(ANGL)=1268.480 | | E(DIHE)=2299.079 E(IMPR)=255.810 E(VDW )=836.559 E(ELEC)=-18595.963 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=31.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.538 E(kin)=39.280 temperature=2.725 | | Etotal =145.396 grad(E)=0.280 E(BOND)=28.577 E(ANGL)=34.310 | | E(DIHE)=12.116 E(IMPR)=22.262 E(VDW )=27.806 E(ELEC)=87.841 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=3.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8207.037 E(kin)=4339.941 temperature=301.132 | | Etotal =-12546.978 grad(E)=26.336 E(BOND)=1551.594 E(ANGL)=1217.182 | | E(DIHE)=2303.655 E(IMPR)=235.081 E(VDW )=863.283 E(ELEC)=-18756.269 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=28.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8134.990 E(kin)=4338.580 temperature=301.037 | | Etotal =-12473.570 grad(E)=26.343 E(BOND)=1561.954 E(ANGL)=1245.069 | | E(DIHE)=2301.375 E(IMPR)=242.737 E(VDW )=896.100 E(ELEC)=-18757.199 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=27.787 | | 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)=53.594 E(kin)=29.794 temperature=2.067 | | Etotal =63.341 grad(E)=0.181 E(BOND)=20.468 E(ANGL)=19.561 | | E(DIHE)=4.594 E(IMPR)=7.903 E(VDW )=15.553 E(ELEC)=31.166 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8012.160 E(kin)=4350.555 temperature=301.868 | | Etotal =-12362.714 grad(E)=26.529 E(BOND)=1580.003 E(ANGL)=1260.676 | | E(DIHE)=2299.845 E(IMPR)=251.453 E(VDW )=856.406 E(ELEC)=-18649.708 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=30.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.322 E(kin)=37.366 temperature=2.593 | | Etotal =146.885 grad(E)=0.284 E(BOND)=29.103 E(ANGL)=32.158 | | E(DIHE)=10.299 E(IMPR)=19.728 E(VDW )=37.200 E(ELEC)=106.042 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8240.676 E(kin)=4307.141 temperature=298.856 | | Etotal =-12547.817 grad(E)=26.168 E(BOND)=1559.768 E(ANGL)=1222.248 | | E(DIHE)=2308.548 E(IMPR)=261.777 E(VDW )=891.244 E(ELEC)=-18827.041 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=25.528 | | 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)=-8239.614 E(kin)=4326.874 temperature=300.225 | | Etotal =-12566.488 grad(E)=26.154 E(BOND)=1558.222 E(ANGL)=1230.815 | | E(DIHE)=2312.516 E(IMPR)=248.562 E(VDW )=871.273 E(ELEC)=-18827.412 | | E(HARM)=0.000 E(CDIH)=8.831 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.315 E(kin)=25.243 temperature=1.752 | | Etotal =27.149 grad(E)=0.207 E(BOND)=22.488 E(ANGL)=19.742 | | E(DIHE)=5.594 E(IMPR)=8.486 E(VDW )=19.337 E(ELEC)=26.782 | | E(HARM)=0.000 E(CDIH)=2.187 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8069.023 E(kin)=4344.635 temperature=301.457 | | Etotal =-12413.658 grad(E)=26.435 E(BOND)=1574.558 E(ANGL)=1253.211 | | E(DIHE)=2303.013 E(IMPR)=250.730 E(VDW )=860.123 E(ELEC)=-18694.134 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=30.517 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.683 E(kin)=36.216 temperature=2.513 | | Etotal =155.407 grad(E)=0.312 E(BOND)=29.165 E(ANGL)=32.253 | | E(DIHE)=10.839 E(IMPR)=17.648 E(VDW )=34.247 E(ELEC)=120.557 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=3.411 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.00230 0.06865 0.03465 ang. mom. [amu A/ps] : 2971.92413 135077.42280 -45131.66981 kin. ener. [Kcal/mol] : 1.71014 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-8519.878 E(kin)=3937.223 temperature=273.189 | | Etotal =-12457.101 grad(E)=26.367 E(BOND)=1536.042 E(ANGL)=1263.187 | | E(DIHE)=2308.548 E(IMPR)=335.279 E(VDW )=891.244 E(ELEC)=-18827.041 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=25.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8911.294 E(kin)=4001.073 temperature=277.619 | | Etotal =-12912.368 grad(E)=25.515 E(BOND)=1478.096 E(ANGL)=1132.745 | | E(DIHE)=2320.962 E(IMPR)=246.581 E(VDW )=889.552 E(ELEC)=-19025.882 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=33.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8756.538 E(kin)=4012.671 temperature=278.424 | | Etotal =-12769.209 grad(E)=25.938 E(BOND)=1505.160 E(ANGL)=1194.219 | | E(DIHE)=2315.524 E(IMPR)=258.993 E(VDW )=880.541 E(ELEC)=-18964.976 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=33.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.905 E(kin)=34.922 temperature=2.423 | | Etotal =107.816 grad(E)=0.259 E(BOND)=23.670 E(ANGL)=35.110 | | E(DIHE)=8.781 E(IMPR)=18.289 E(VDW )=11.059 E(ELEC)=46.160 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9016.326 E(kin)=3999.805 temperature=277.531 | | Etotal =-13016.131 grad(E)=25.220 E(BOND)=1452.590 E(ANGL)=1169.322 | | E(DIHE)=2303.896 E(IMPR)=242.040 E(VDW )=923.573 E(ELEC)=-19150.911 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=34.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8975.221 E(kin)=3975.730 temperature=275.860 | | Etotal =-12950.951 grad(E)=25.561 E(BOND)=1483.568 E(ANGL)=1164.997 | | E(DIHE)=2303.505 E(IMPR)=242.166 E(VDW )=936.329 E(ELEC)=-19123.586 | | E(HARM)=0.000 E(CDIH)=10.125 E(NCS )=0.000 E(NOE )=31.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.008 E(kin)=22.870 temperature=1.587 | | Etotal =28.666 grad(E)=0.190 E(BOND)=17.587 E(ANGL)=20.135 | | E(DIHE)=5.759 E(IMPR)=11.561 E(VDW )=22.106 E(ELEC)=35.401 | | E(HARM)=0.000 E(CDIH)=1.852 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 100 steps ----------------------------- | E(kin)+E(total)=-8865.879 E(kin)=3994.200 temperature=277.142 | | Etotal =-12860.080 grad(E)=25.749 E(BOND)=1494.364 E(ANGL)=1179.608 | | E(DIHE)=2309.515 E(IMPR)=250.580 E(VDW )=908.435 E(ELEC)=-19044.281 | | E(HARM)=0.000 E(CDIH)=8.889 E(NCS )=0.000 E(NOE )=32.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.138 E(kin)=34.820 temperature=2.416 | | Etotal =120.335 grad(E)=0.295 E(BOND)=23.480 E(ANGL)=32.133 | | E(DIHE)=9.552 E(IMPR)=17.460 E(VDW )=32.917 E(ELEC)=89.338 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9178.712 E(kin)=3969.734 temperature=275.444 | | Etotal =-13148.446 grad(E)=25.439 E(BOND)=1498.949 E(ANGL)=1163.852 | | E(DIHE)=2284.796 E(IMPR)=229.306 E(VDW )=986.358 E(ELEC)=-19353.702 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9095.485 E(kin)=3983.827 temperature=276.422 | | Etotal =-13079.312 grad(E)=25.378 E(BOND)=1474.246 E(ANGL)=1177.070 | | E(DIHE)=2287.143 E(IMPR)=237.159 E(VDW )=957.043 E(ELEC)=-19250.489 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=31.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.414 E(kin)=26.037 temperature=1.807 | | Etotal =58.692 grad(E)=0.220 E(BOND)=23.051 E(ANGL)=20.902 | | E(DIHE)=10.705 E(IMPR)=10.898 E(VDW )=26.908 E(ELEC)=59.026 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=2.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8942.415 E(kin)=3990.742 temperature=276.902 | | Etotal =-12933.157 grad(E)=25.625 E(BOND)=1487.658 E(ANGL)=1178.762 | | E(DIHE)=2302.057 E(IMPR)=246.106 E(VDW )=924.638 E(ELEC)=-19113.017 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=32.479 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.969 E(kin)=32.530 temperature=2.257 | | Etotal =146.569 grad(E)=0.324 E(BOND)=25.191 E(ANGL)=28.904 | | E(DIHE)=14.500 E(IMPR)=16.818 E(VDW )=38.585 E(ELEC)=126.220 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=3.429 | | 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 627962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9186.352 E(kin)=3949.482 temperature=274.039 | | Etotal =-13135.834 grad(E)=25.442 E(BOND)=1501.446 E(ANGL)=1201.618 | | E(DIHE)=2316.091 E(IMPR)=228.664 E(VDW )=1097.486 E(ELEC)=-19513.502 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=27.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9180.560 E(kin)=3963.581 temperature=275.018 | | Etotal =-13144.141 grad(E)=25.262 E(BOND)=1470.974 E(ANGL)=1162.124 | | E(DIHE)=2299.225 E(IMPR)=241.386 E(VDW )=1042.501 E(ELEC)=-19400.038 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=30.786 | | 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)=10.910 E(kin)=21.866 temperature=1.517 | | Etotal =22.626 grad(E)=0.151 E(BOND)=19.415 E(ANGL)=21.884 | | E(DIHE)=7.036 E(IMPR)=11.937 E(VDW )=31.428 E(ELEC)=45.247 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9001.951 E(kin)=3983.952 temperature=276.431 | | Etotal =-12985.903 grad(E)=25.534 E(BOND)=1483.487 E(ANGL)=1174.603 | | E(DIHE)=2301.349 E(IMPR)=244.926 E(VDW )=954.103 E(ELEC)=-19184.772 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=32.056 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.484 E(kin)=32.427 temperature=2.250 | | Etotal =156.800 grad(E)=0.331 E(BOND)=24.948 E(ANGL)=28.252 | | E(DIHE)=13.098 E(IMPR)=15.873 E(VDW )=62.994 E(ELEC)=167.053 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=4.095 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00386 -0.00472 0.01771 ang. mom. [amu A/ps] : 131710.48366 -98983.97802 -94280.95036 kin. ener. [Kcal/mol] : 0.10132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-9411.608 E(kin)=3636.320 temperature=252.310 | | Etotal =-13047.928 grad(E)=25.781 E(BOND)=1479.100 E(ANGL)=1244.782 | | E(DIHE)=2316.091 E(IMPR)=295.752 E(VDW )=1097.486 E(ELEC)=-19513.502 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=27.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9821.760 E(kin)=3636.005 temperature=252.288 | | Etotal =-13457.765 grad(E)=24.807 E(BOND)=1408.998 E(ANGL)=1107.612 | | E(DIHE)=2301.449 E(IMPR)=243.065 E(VDW )=965.233 E(ELEC)=-19527.465 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=36.451 | | 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)=-9681.769 E(kin)=3653.064 temperature=253.472 | | Etotal =-13334.834 grad(E)=24.940 E(BOND)=1420.259 E(ANGL)=1123.650 | | E(DIHE)=2318.451 E(IMPR)=238.656 E(VDW )=1009.079 E(ELEC)=-19485.075 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=32.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.984 E(kin)=37.823 temperature=2.624 | | Etotal =90.089 grad(E)=0.227 E(BOND)=16.460 E(ANGL)=30.526 | | E(DIHE)=7.995 E(IMPR)=10.030 E(VDW )=39.901 E(ELEC)=25.750 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9908.540 E(kin)=3578.863 temperature=248.323 | | Etotal =-13487.403 grad(E)=24.730 E(BOND)=1412.177 E(ANGL)=1080.716 | | E(DIHE)=2304.296 E(IMPR)=221.089 E(VDW )=1028.631 E(ELEC)=-19576.752 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=34.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9886.303 E(kin)=3612.253 temperature=250.640 | | Etotal =-13498.556 grad(E)=24.603 E(BOND)=1400.176 E(ANGL)=1094.318 | | E(DIHE)=2305.047 E(IMPR)=221.238 E(VDW )=1016.960 E(ELEC)=-19580.387 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=37.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.360 E(kin)=23.062 temperature=1.600 | | Etotal =31.949 grad(E)=0.120 E(BOND)=19.450 E(ANGL)=18.973 | | E(DIHE)=3.912 E(IMPR)=9.240 E(VDW )=15.109 E(ELEC)=40.186 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9784.036 E(kin)=3632.659 temperature=252.056 | | Etotal =-13416.695 grad(E)=24.771 E(BOND)=1410.217 E(ANGL)=1108.984 | | E(DIHE)=2311.749 E(IMPR)=229.947 E(VDW )=1013.019 E(ELEC)=-19532.731 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=35.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.952 E(kin)=37.385 temperature=2.594 | | Etotal =106.158 grad(E)=0.248 E(BOND)=20.627 E(ANGL)=29.343 | | E(DIHE)=9.194 E(IMPR)=12.994 E(VDW )=30.426 E(ELEC)=58.396 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9951.220 E(kin)=3574.000 temperature=247.986 | | Etotal =-13525.220 grad(E)=24.583 E(BOND)=1396.636 E(ANGL)=1053.583 | | E(DIHE)=2319.684 E(IMPR)=221.488 E(VDW )=1104.707 E(ELEC)=-19657.251 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=28.186 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9929.096 E(kin)=3608.268 temperature=250.364 | | Etotal =-13537.364 grad(E)=24.521 E(BOND)=1392.287 E(ANGL)=1073.518 | | E(DIHE)=2294.429 E(IMPR)=226.579 E(VDW )=1051.409 E(ELEC)=-19612.575 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=29.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.735 E(kin)=20.075 temperature=1.393 | | Etotal =29.269 grad(E)=0.206 E(BOND)=19.952 E(ANGL)=14.694 | | E(DIHE)=8.644 E(IMPR)=9.638 E(VDW )=20.476 E(ELEC)=30.149 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=1.929 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9832.389 E(kin)=3624.528 temperature=251.492 | | Etotal =-13456.918 grad(E)=24.688 E(BOND)=1404.241 E(ANGL)=1097.162 | | E(DIHE)=2305.975 E(IMPR)=228.824 E(VDW )=1025.816 E(ELEC)=-19559.345 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=33.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.967 E(kin)=34.616 temperature=2.402 | | Etotal =105.045 grad(E)=0.263 E(BOND)=22.086 E(ANGL)=30.422 | | E(DIHE)=12.162 E(IMPR)=12.085 E(VDW )=32.930 E(ELEC)=63.191 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=4.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9976.995 E(kin)=3631.170 temperature=251.953 | | Etotal =-13608.165 grad(E)=24.177 E(BOND)=1402.447 E(ANGL)=1059.907 | | E(DIHE)=2292.010 E(IMPR)=236.783 E(VDW )=1114.173 E(ELEC)=-19751.035 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=30.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9955.638 E(kin)=3606.875 temperature=250.267 | | Etotal =-13562.513 grad(E)=24.450 E(BOND)=1395.874 E(ANGL)=1082.940 | | E(DIHE)=2294.699 E(IMPR)=228.886 E(VDW )=1133.964 E(ELEC)=-19738.469 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=32.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.032 E(kin)=22.225 temperature=1.542 | | Etotal =28.240 grad(E)=0.164 E(BOND)=22.231 E(ANGL)=16.281 | | E(DIHE)=12.776 E(IMPR)=9.885 E(VDW )=19.622 E(ELEC)=28.531 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9863.202 E(kin)=3620.115 temperature=251.186 | | Etotal =-13483.317 grad(E)=24.629 E(BOND)=1402.149 E(ANGL)=1093.607 | | E(DIHE)=2303.156 E(IMPR)=228.840 E(VDW )=1052.853 E(ELEC)=-19604.126 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=32.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.112 E(kin)=32.873 temperature=2.281 | | Etotal =102.790 grad(E)=0.263 E(BOND)=22.417 E(ANGL)=28.254 | | E(DIHE)=13.251 E(IMPR)=11.574 E(VDW )=55.701 E(ELEC)=95.991 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00908 -0.01177 0.00603 ang. mom. [amu A/ps] : -67345.53092 70098.04170 -17045.08791 kin. ener. [Kcal/mol] : 0.07431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-10259.797 E(kin)=3266.115 temperature=226.623 | | Etotal =-13525.912 grad(E)=24.694 E(BOND)=1382.266 E(ANGL)=1095.640 | | E(DIHE)=2292.010 E(IMPR)=303.484 E(VDW )=1114.173 E(ELEC)=-19751.035 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=30.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10699.059 E(kin)=3268.463 temperature=226.786 | | Etotal =-13967.523 grad(E)=23.605 E(BOND)=1335.491 E(ANGL)=993.920 | | E(DIHE)=2310.711 E(IMPR)=217.172 E(VDW )=1074.682 E(ELEC)=-19932.639 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=25.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10516.866 E(kin)=3296.579 temperature=228.737 | | Etotal =-13813.445 grad(E)=23.775 E(BOND)=1347.120 E(ANGL)=1021.704 | | E(DIHE)=2300.636 E(IMPR)=225.956 E(VDW )=1098.416 E(ELEC)=-19846.287 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=31.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.997 E(kin)=26.806 temperature=1.860 | | Etotal =104.928 grad(E)=0.277 E(BOND)=21.467 E(ANGL)=27.063 | | E(DIHE)=4.400 E(IMPR)=15.726 E(VDW )=19.408 E(ELEC)=58.078 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10778.493 E(kin)=3272.324 temperature=227.054 | | Etotal =-14050.817 grad(E)=23.411 E(BOND)=1304.494 E(ANGL)=989.834 | | E(DIHE)=2297.880 E(IMPR)=222.104 E(VDW )=1179.327 E(ELEC)=-20086.489 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=34.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10747.874 E(kin)=3252.235 temperature=225.660 | | Etotal =-14000.109 grad(E)=23.408 E(BOND)=1319.635 E(ANGL)=987.247 | | E(DIHE)=2298.463 E(IMPR)=221.076 E(VDW )=1138.579 E(ELEC)=-20002.842 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=30.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.752 E(kin)=20.680 temperature=1.435 | | Etotal =32.259 grad(E)=0.205 E(BOND)=23.871 E(ANGL)=15.448 | | E(DIHE)=6.797 E(IMPR)=7.010 E(VDW )=32.634 E(ELEC)=47.444 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10632.370 E(kin)=3274.407 temperature=227.198 | | Etotal =-13906.777 grad(E)=23.592 E(BOND)=1333.377 E(ANGL)=1004.476 | | E(DIHE)=2299.549 E(IMPR)=223.516 E(VDW )=1118.498 E(ELEC)=-19924.565 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=30.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.564 E(kin)=32.630 temperature=2.264 | | Etotal =121.392 grad(E)=0.305 E(BOND)=26.536 E(ANGL)=27.970 | | E(DIHE)=5.827 E(IMPR)=12.417 E(VDW )=33.527 E(ELEC)=94.548 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=3.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10843.413 E(kin)=3234.774 temperature=224.448 | | Etotal =-14078.187 grad(E)=23.199 E(BOND)=1315.356 E(ANGL)=1014.073 | | E(DIHE)=2288.707 E(IMPR)=220.056 E(VDW )=1167.346 E(ELEC)=-20119.766 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=32.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10821.534 E(kin)=3249.905 temperature=225.498 | | Etotal =-14071.439 grad(E)=23.259 E(BOND)=1319.240 E(ANGL)=988.863 | | E(DIHE)=2290.320 E(IMPR)=215.361 E(VDW )=1173.657 E(ELEC)=-20098.503 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=32.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.462 E(kin)=15.713 temperature=1.090 | | Etotal =19.001 grad(E)=0.146 E(BOND)=25.249 E(ANGL)=16.793 | | E(DIHE)=4.981 E(IMPR)=7.986 E(VDW )=8.874 E(ELEC)=15.467 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=2.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10695.425 E(kin)=3266.239 temperature=226.632 | | Etotal =-13961.664 grad(E)=23.481 E(BOND)=1328.665 E(ANGL)=999.272 | | E(DIHE)=2296.473 E(IMPR)=220.798 E(VDW )=1136.884 E(ELEC)=-19982.544 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=31.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.238 E(kin)=30.422 temperature=2.111 | | Etotal =126.371 grad(E)=0.306 E(BOND)=26.951 E(ANGL)=25.879 | | E(DIHE)=7.059 E(IMPR)=11.783 E(VDW )=38.102 E(ELEC)=112.971 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=3.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10844.709 E(kin)=3253.640 temperature=225.757 | | Etotal =-14098.349 grad(E)=23.284 E(BOND)=1319.081 E(ANGL)=1000.307 | | E(DIHE)=2304.046 E(IMPR)=235.117 E(VDW )=1164.317 E(ELEC)=-20156.829 | | E(HARM)=0.000 E(CDIH)=12.275 E(NCS )=0.000 E(NOE )=23.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10839.920 E(kin)=3243.618 temperature=225.062 | | Etotal =-14083.538 grad(E)=23.211 E(BOND)=1315.827 E(ANGL)=1000.826 | | E(DIHE)=2296.024 E(IMPR)=218.741 E(VDW )=1140.780 E(ELEC)=-20095.559 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=32.395 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.628 E(kin)=17.812 temperature=1.236 | | Etotal =18.365 grad(E)=0.175 E(BOND)=23.184 E(ANGL)=20.786 | | E(DIHE)=5.882 E(IMPR)=9.217 E(VDW )=25.927 E(ELEC)=29.688 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=4.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10731.549 E(kin)=3260.584 temperature=226.239 | | Etotal =-13992.133 grad(E)=23.413 E(BOND)=1325.455 E(ANGL)=999.660 | | E(DIHE)=2296.361 E(IMPR)=220.283 E(VDW )=1137.858 E(ELEC)=-20010.798 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=31.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.852 E(kin)=29.486 temperature=2.046 | | Etotal =121.846 grad(E)=0.303 E(BOND)=26.647 E(ANGL)=24.713 | | E(DIHE)=6.787 E(IMPR)=11.232 E(VDW )=35.492 E(ELEC)=110.395 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00940 -0.00883 0.01747 ang. mom. [amu A/ps] : -89163.01272-181050.81492-150858.86079 kin. ener. [Kcal/mol] : 0.13629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-11207.662 E(kin)=2855.007 temperature=198.098 | | Etotal =-14062.670 grad(E)=23.406 E(BOND)=1301.428 E(ANGL)=1037.185 | | E(DIHE)=2304.046 E(IMPR)=251.571 E(VDW )=1164.317 E(ELEC)=-20156.829 | | E(HARM)=0.000 E(CDIH)=12.275 E(NCS )=0.000 E(NOE )=23.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11603.860 E(kin)=2917.193 temperature=202.413 | | Etotal =-14521.053 grad(E)=22.130 E(BOND)=1251.468 E(ANGL)=933.639 | | E(DIHE)=2296.992 E(IMPR)=201.984 E(VDW )=1242.309 E(ELEC)=-20476.361 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=24.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11427.567 E(kin)=2931.633 temperature=203.415 | | Etotal =-14359.200 grad(E)=22.592 E(BOND)=1252.136 E(ANGL)=955.399 | | E(DIHE)=2295.007 E(IMPR)=207.129 E(VDW )=1192.164 E(ELEC)=-20298.131 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=30.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.362 E(kin)=24.147 temperature=1.675 | | Etotal =114.315 grad(E)=0.252 E(BOND)=21.799 E(ANGL)=28.410 | | E(DIHE)=5.424 E(IMPR)=9.970 E(VDW )=29.517 E(ELEC)=97.848 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=3.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11682.115 E(kin)=2885.851 temperature=200.238 | | Etotal =-14567.966 grad(E)=22.127 E(BOND)=1265.269 E(ANGL)=887.581 | | E(DIHE)=2284.515 E(IMPR)=211.948 E(VDW )=1291.993 E(ELEC)=-20553.218 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=36.278 | | 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)=-11639.044 E(kin)=2891.358 temperature=200.620 | | Etotal =-14530.403 grad(E)=22.223 E(BOND)=1239.349 E(ANGL)=904.753 | | E(DIHE)=2293.413 E(IMPR)=205.600 E(VDW )=1312.874 E(ELEC)=-20523.799 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=29.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.784 E(kin)=17.402 temperature=1.207 | | Etotal =25.583 grad(E)=0.123 E(BOND)=19.134 E(ANGL)=20.974 | | E(DIHE)=5.476 E(IMPR)=7.190 E(VDW )=34.694 E(ELEC)=36.137 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=3.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11533.306 E(kin)=2911.495 temperature=202.017 | | Etotal =-14444.801 grad(E)=22.408 E(BOND)=1245.742 E(ANGL)=930.076 | | E(DIHE)=2294.210 E(IMPR)=206.364 E(VDW )=1252.519 E(ELEC)=-20410.965 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=30.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.651 E(kin)=29.128 temperature=2.021 | | Etotal =119.117 grad(E)=0.271 E(BOND)=21.483 E(ANGL)=35.563 | | E(DIHE)=5.508 E(IMPR)=8.725 E(VDW )=68.412 E(ELEC)=134.802 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11689.808 E(kin)=2853.746 temperature=198.010 | | Etotal =-14543.554 grad(E)=21.892 E(BOND)=1216.539 E(ANGL)=912.877 | | E(DIHE)=2286.061 E(IMPR)=204.385 E(VDW )=1287.309 E(ELEC)=-20480.379 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=23.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11719.805 E(kin)=2881.831 temperature=199.959 | | Etotal =-14601.636 grad(E)=22.073 E(BOND)=1228.959 E(ANGL)=910.662 | | E(DIHE)=2285.866 E(IMPR)=197.091 E(VDW )=1266.393 E(ELEC)=-20527.447 | | E(HARM)=0.000 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=29.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.842 E(kin)=23.900 temperature=1.658 | | Etotal =30.256 grad(E)=0.141 E(BOND)=20.453 E(ANGL)=14.566 | | E(DIHE)=4.977 E(IMPR)=7.271 E(VDW )=22.057 E(ELEC)=31.237 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=3.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11595.472 E(kin)=2901.607 temperature=201.331 | | Etotal =-14497.080 grad(E)=22.296 E(BOND)=1240.148 E(ANGL)=923.605 | | E(DIHE)=2291.429 E(IMPR)=203.273 E(VDW )=1257.144 E(ELEC)=-20449.792 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=29.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.199 E(kin)=30.848 temperature=2.140 | | Etotal =123.411 grad(E)=0.284 E(BOND)=22.577 E(ANGL)=31.586 | | E(DIHE)=6.630 E(IMPR)=9.353 E(VDW )=57.664 E(ELEC)=124.317 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11706.031 E(kin)=2871.748 temperature=199.259 | | Etotal =-14577.779 grad(E)=22.259 E(BOND)=1225.251 E(ANGL)=904.888 | | E(DIHE)=2287.450 E(IMPR)=200.967 E(VDW )=1187.934 E(ELEC)=-20420.688 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11697.431 E(kin)=2885.837 temperature=200.237 | | Etotal =-14583.268 grad(E)=22.140 E(BOND)=1231.745 E(ANGL)=918.992 | | E(DIHE)=2287.914 E(IMPR)=192.154 E(VDW )=1214.917 E(ELEC)=-20464.971 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=29.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.514 E(kin)=26.482 temperature=1.837 | | Etotal =36.335 grad(E)=0.193 E(BOND)=23.349 E(ANGL)=16.932 | | E(DIHE)=5.071 E(IMPR)=9.055 E(VDW )=38.758 E(ELEC)=25.063 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11620.962 E(kin)=2897.665 temperature=201.058 | | Etotal =-14518.627 grad(E)=22.257 E(BOND)=1238.047 E(ANGL)=922.452 | | E(DIHE)=2290.550 E(IMPR)=200.494 E(VDW )=1246.587 E(ELEC)=-20453.587 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=29.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.408 E(kin)=30.588 temperature=2.122 | | Etotal =114.655 grad(E)=0.272 E(BOND)=23.061 E(ANGL)=28.704 | | E(DIHE)=6.458 E(IMPR)=10.454 E(VDW )=56.601 E(ELEC)=108.588 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.501 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.02336 0.00563 -0.00997 ang. mom. [amu A/ps] : 48634.73838 61102.87832 56505.19647 kin. ener. [Kcal/mol] : 0.19547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-12070.136 E(kin)=2482.163 temperature=172.228 | | Etotal =-14552.299 grad(E)=22.341 E(BOND)=1208.079 E(ANGL)=939.037 | | E(DIHE)=2287.450 E(IMPR)=209.471 E(VDW )=1187.934 E(ELEC)=-20420.688 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=29.467 | | 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 642019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12432.196 E(kin)=2523.403 temperature=175.089 | | Etotal =-14955.600 grad(E)=20.969 E(BOND)=1160.382 E(ANGL)=804.903 | | E(DIHE)=2286.979 E(IMPR)=186.019 E(VDW )=1267.035 E(ELEC)=-20698.726 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12279.242 E(kin)=2566.777 temperature=178.099 | | Etotal =-14846.019 grad(E)=21.182 E(BOND)=1174.539 E(ANGL)=838.459 | | E(DIHE)=2287.038 E(IMPR)=190.478 E(VDW )=1198.031 E(ELEC)=-20569.713 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=29.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.409 E(kin)=30.139 temperature=2.091 | | Etotal =106.752 grad(E)=0.403 E(BOND)=33.201 E(ANGL)=32.114 | | E(DIHE)=5.099 E(IMPR)=9.021 E(VDW )=21.384 E(ELEC)=80.014 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12529.990 E(kin)=2551.846 temperature=177.063 | | Etotal =-15081.836 grad(E)=20.418 E(BOND)=1174.358 E(ANGL)=790.565 | | E(DIHE)=2268.755 E(IMPR)=189.646 E(VDW )=1357.482 E(ELEC)=-20906.628 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12490.379 E(kin)=2534.294 temperature=175.845 | | Etotal =-15024.673 grad(E)=20.775 E(BOND)=1164.306 E(ANGL)=808.493 | | E(DIHE)=2276.135 E(IMPR)=182.704 E(VDW )=1325.604 E(ELEC)=-20817.952 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=28.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.302 E(kin)=20.589 temperature=1.429 | | Etotal =35.728 grad(E)=0.304 E(BOND)=36.074 E(ANGL)=15.947 | | E(DIHE)=6.890 E(IMPR)=9.473 E(VDW )=20.448 E(ELEC)=47.934 | | E(HARM)=0.000 E(CDIH)=2.150 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12384.810 E(kin)=2550.536 temperature=176.972 | | Etotal =-14935.346 grad(E)=20.979 E(BOND)=1169.422 E(ANGL)=823.476 | | E(DIHE)=2281.586 E(IMPR)=186.591 E(VDW )=1261.818 E(ELEC)=-20693.833 | | E(HARM)=0.000 E(CDIH)=6.616 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 100 steps ----------------------- | E(kin)+E(total)=135.801 E(kin)=30.495 temperature=2.116 | | Etotal =119.647 grad(E)=0.411 E(BOND)=35.043 E(ANGL)=29.450 | | E(DIHE)=8.152 E(IMPR)=10.033 E(VDW )=67.130 E(ELEC)=140.555 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12541.617 E(kin)=2515.295 temperature=174.527 | | Etotal =-15056.912 grad(E)=20.474 E(BOND)=1217.539 E(ANGL)=806.073 | | E(DIHE)=2293.081 E(IMPR)=183.698 E(VDW )=1409.717 E(ELEC)=-20998.106 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=27.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12534.127 E(kin)=2522.602 temperature=175.034 | | Etotal =-15056.730 grad(E)=20.717 E(BOND)=1158.287 E(ANGL)=801.116 | | E(DIHE)=2286.938 E(IMPR)=180.455 E(VDW )=1371.109 E(ELEC)=-20889.822 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=28.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.237 E(kin)=17.978 temperature=1.247 | | Etotal =20.731 grad(E)=0.225 E(BOND)=35.978 E(ANGL)=17.748 | | E(DIHE)=5.637 E(IMPR)=10.417 E(VDW )=15.200 E(ELEC)=37.107 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12434.583 E(kin)=2541.224 temperature=176.326 | | Etotal =-14975.807 grad(E)=20.891 E(BOND)=1165.711 E(ANGL)=816.022 | | E(DIHE)=2283.370 E(IMPR)=184.546 E(VDW )=1298.248 E(ELEC)=-20759.163 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=28.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.496 E(kin)=30.018 temperature=2.083 | | Etotal =113.847 grad(E)=0.380 E(BOND)=35.745 E(ANGL)=28.184 | | E(DIHE)=7.827 E(IMPR)=10.566 E(VDW )=75.734 E(ELEC)=148.880 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12537.387 E(kin)=2550.168 temperature=176.946 | | Etotal =-15087.555 grad(E)=20.601 E(BOND)=1199.544 E(ANGL)=800.359 | | E(DIHE)=2311.595 E(IMPR)=181.279 E(VDW )=1291.603 E(ELEC)=-20907.185 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=28.287 | | 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)=-12516.882 E(kin)=2522.845 temperature=175.050 | | Etotal =-15039.727 grad(E)=20.745 E(BOND)=1163.461 E(ANGL)=814.139 | | E(DIHE)=2299.855 E(IMPR)=183.847 E(VDW )=1344.233 E(ELEC)=-20878.369 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=27.019 | | 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)=14.768 E(kin)=17.156 temperature=1.190 | | Etotal =21.885 grad(E)=0.128 E(BOND)=35.351 E(ANGL)=14.404 | | E(DIHE)=5.405 E(IMPR)=9.321 E(VDW )=38.785 E(ELEC)=50.015 | | E(HARM)=0.000 E(CDIH)=1.477 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 200 steps ----------------------------- | E(kin)+E(total)=-12455.158 E(kin)=2536.630 temperature=176.007 | | Etotal =-14991.787 grad(E)=20.855 E(BOND)=1165.148 E(ANGL)=815.552 | | E(DIHE)=2287.492 E(IMPR)=184.371 E(VDW )=1309.744 E(ELEC)=-20788.964 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=28.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.553 E(kin)=28.508 temperature=1.978 | | Etotal =102.989 grad(E)=0.341 E(BOND)=35.660 E(ANGL)=25.461 | | E(DIHE)=10.208 E(IMPR)=10.274 E(VDW )=71.234 E(ELEC)=141.116 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.778 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.02715 -0.00754 0.03416 ang. mom. [amu A/ps] : 71096.17030 -22074.02364 -34489.08902 kin. ener. [Kcal/mol] : 0.56637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-12904.035 E(kin)=2152.296 temperature=149.340 | | Etotal =-15056.331 grad(E)=20.758 E(BOND)=1191.085 E(ANGL)=832.843 | | E(DIHE)=2311.595 E(IMPR)=188.477 E(VDW )=1291.603 E(ELEC)=-20907.185 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=28.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13231.133 E(kin)=2171.691 temperature=150.685 | | Etotal =-15402.824 grad(E)=19.674 E(BOND)=1130.489 E(ANGL)=759.959 | | E(DIHE)=2289.776 E(IMPR)=169.730 E(VDW )=1313.457 E(ELEC)=-21088.008 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=18.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13097.540 E(kin)=2201.872 temperature=152.779 | | Etotal =-15299.411 grad(E)=19.946 E(BOND)=1110.061 E(ANGL)=768.523 | | E(DIHE)=2302.679 E(IMPR)=172.212 E(VDW )=1292.908 E(ELEC)=-20976.658 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=25.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.004 E(kin)=19.122 temperature=1.327 | | Etotal =91.505 grad(E)=0.272 E(BOND)=32.105 E(ANGL)=23.110 | | E(DIHE)=6.066 E(IMPR)=5.160 E(VDW )=9.585 E(ELEC)=66.810 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=3.585 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13331.888 E(kin)=2179.147 temperature=151.203 | | Etotal =-15511.035 grad(E)=19.461 E(BOND)=1100.079 E(ANGL)=730.941 | | E(DIHE)=2279.641 E(IMPR)=174.685 E(VDW )=1413.484 E(ELEC)=-21248.864 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=34.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13284.264 E(kin)=2174.372 temperature=150.871 | | Etotal =-15458.637 grad(E)=19.538 E(BOND)=1090.693 E(ANGL)=737.137 | | E(DIHE)=2293.919 E(IMPR)=169.899 E(VDW )=1373.252 E(ELEC)=-21157.652 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=28.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.549 E(kin)=13.871 temperature=0.962 | | Etotal =28.716 grad(E)=0.128 E(BOND)=31.504 E(ANGL)=13.745 | | E(DIHE)=6.793 E(IMPR)=12.310 E(VDW )=33.375 E(ELEC)=67.384 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=3.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13190.902 E(kin)=2188.122 temperature=151.825 | | Etotal =-15379.024 grad(E)=19.742 E(BOND)=1100.377 E(ANGL)=752.830 | | E(DIHE)=2298.299 E(IMPR)=171.055 E(VDW )=1333.080 E(ELEC)=-21067.155 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=27.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.322 E(kin)=21.635 temperature=1.501 | | Etotal =104.580 grad(E)=0.295 E(BOND)=33.247 E(ANGL)=24.653 | | E(DIHE)=7.788 E(IMPR)=9.509 E(VDW )=47.081 E(ELEC)=112.658 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=3.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13357.391 E(kin)=2165.420 temperature=150.250 | | Etotal =-15522.811 grad(E)=19.457 E(BOND)=1081.030 E(ANGL)=715.091 | | E(DIHE)=2283.832 E(IMPR)=167.689 E(VDW )=1364.412 E(ELEC)=-21170.992 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=29.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13353.429 E(kin)=2164.562 temperature=150.191 | | Etotal =-15517.990 grad(E)=19.407 E(BOND)=1087.852 E(ANGL)=726.711 | | E(DIHE)=2274.646 E(IMPR)=171.180 E(VDW )=1407.975 E(ELEC)=-21220.398 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=28.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.274 E(kin)=11.756 temperature=0.816 | | Etotal =10.846 grad(E)=0.122 E(BOND)=32.535 E(ANGL)=14.565 | | E(DIHE)=5.078 E(IMPR)=7.292 E(VDW )=20.173 E(ELEC)=33.888 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13245.078 E(kin)=2180.268 temperature=151.280 | | Etotal =-15425.346 grad(E)=19.630 E(BOND)=1096.202 E(ANGL)=744.124 | | E(DIHE)=2290.415 E(IMPR)=171.097 E(VDW )=1358.045 E(ELEC)=-21118.236 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.638 E(kin)=21.943 temperature=1.523 | | Etotal =107.806 grad(E)=0.296 E(BOND)=33.536 E(ANGL)=25.050 | | E(DIHE)=13.166 E(IMPR)=8.832 E(VDW )=53.478 E(ELEC)=118.585 | | E(HARM)=0.000 E(CDIH)=1.476 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 | ------------------------------------------------------------------------------- NBONDS: found 648843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13358.826 E(kin)=2183.516 temperature=151.506 | | Etotal =-15542.342 grad(E)=19.186 E(BOND)=1086.269 E(ANGL)=760.343 | | E(DIHE)=2280.528 E(IMPR)=173.724 E(VDW )=1403.302 E(ELEC)=-21287.426 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=33.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13354.587 E(kin)=2162.258 temperature=150.031 | | Etotal =-15516.845 grad(E)=19.403 E(BOND)=1086.559 E(ANGL)=733.638 | | E(DIHE)=2280.603 E(IMPR)=170.021 E(VDW )=1381.766 E(ELEC)=-21201.781 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.390 E(kin)=13.754 temperature=0.954 | | Etotal =13.876 grad(E)=0.158 E(BOND)=29.395 E(ANGL)=18.918 | | E(DIHE)=4.037 E(IMPR)=5.768 E(VDW )=10.012 E(ELEC)=42.721 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13272.455 E(kin)=2175.766 temperature=150.968 | | Etotal =-15448.221 grad(E)=19.573 E(BOND)=1093.791 E(ANGL)=741.502 | | E(DIHE)=2287.962 E(IMPR)=170.828 E(VDW )=1363.975 E(ELEC)=-21139.123 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=27.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.917 E(kin)=21.662 temperature=1.503 | | Etotal =101.658 grad(E)=0.286 E(BOND)=32.817 E(ANGL)=24.098 | | E(DIHE)=12.335 E(IMPR)=8.188 E(VDW )=47.702 E(ELEC)=110.959 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00968 0.00478 0.00113 ang. mom. [amu A/ps] : -7505.86270 -74516.04652 46473.70287 kin. ener. [Kcal/mol] : 0.03402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-13665.062 E(kin)=1841.274 temperature=127.759 | | Etotal =-15506.336 grad(E)=19.376 E(BOND)=1086.269 E(ANGL)=791.993 | | E(DIHE)=2280.528 E(IMPR)=178.080 E(VDW )=1403.302 E(ELEC)=-21287.426 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=33.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14064.121 E(kin)=1804.823 temperature=125.230 | | Etotal =-15868.944 grad(E)=18.094 E(BOND)=1037.718 E(ANGL)=674.743 | | E(DIHE)=2277.364 E(IMPR)=152.702 E(VDW )=1408.398 E(ELEC)=-21449.092 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=25.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13916.294 E(kin)=1849.736 temperature=128.346 | | Etotal =-15766.030 grad(E)=18.197 E(BOND)=1020.196 E(ANGL)=684.957 | | E(DIHE)=2287.947 E(IMPR)=164.532 E(VDW )=1372.554 E(ELEC)=-21329.330 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=27.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.022 E(kin)=26.344 temperature=1.828 | | Etotal =94.424 grad(E)=0.352 E(BOND)=25.989 E(ANGL)=26.913 | | E(DIHE)=5.679 E(IMPR)=9.224 E(VDW )=21.852 E(ELEC)=57.384 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14145.921 E(kin)=1810.471 temperature=125.622 | | Etotal =-15956.392 grad(E)=17.562 E(BOND)=1044.429 E(ANGL)=632.772 | | E(DIHE)=2279.351 E(IMPR)=152.261 E(VDW )=1516.953 E(ELEC)=-21621.763 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=33.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14111.605 E(kin)=1810.941 temperature=125.654 | | Etotal =-15922.546 grad(E)=17.730 E(BOND)=1008.690 E(ANGL)=651.611 | | E(DIHE)=2281.729 E(IMPR)=154.917 E(VDW )=1473.411 E(ELEC)=-21527.274 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=28.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.156 E(kin)=16.207 temperature=1.125 | | Etotal =26.235 grad(E)=0.201 E(BOND)=25.520 E(ANGL)=11.908 | | E(DIHE)=2.629 E(IMPR)=6.974 E(VDW )=46.862 E(ELEC)=74.565 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14013.950 E(kin)=1830.338 temperature=127.000 | | Etotal =-15844.288 grad(E)=17.964 E(BOND)=1014.443 E(ANGL)=668.284 | | E(DIHE)=2284.838 E(IMPR)=159.724 E(VDW )=1422.983 E(ELEC)=-21428.302 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=28.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.139 E(kin)=29.234 temperature=2.028 | | Etotal =104.529 grad(E)=0.370 E(BOND)=26.390 E(ANGL)=26.665 | | E(DIHE)=5.408 E(IMPR)=9.485 E(VDW )=62.288 E(ELEC)=119.256 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14152.708 E(kin)=1792.031 temperature=124.342 | | Etotal =-15944.739 grad(E)=17.540 E(BOND)=1025.032 E(ANGL)=636.789 | | E(DIHE)=2282.009 E(IMPR)=157.060 E(VDW )=1559.739 E(ELEC)=-21633.020 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=22.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14156.484 E(kin)=1801.934 temperature=125.029 | | Etotal =-15958.418 grad(E)=17.602 E(BOND)=1004.649 E(ANGL)=648.279 | | E(DIHE)=2285.885 E(IMPR)=154.395 E(VDW )=1518.247 E(ELEC)=-21602.632 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=27.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.783 E(kin)=12.065 temperature=0.837 | | Etotal =11.354 grad(E)=0.120 E(BOND)=21.505 E(ANGL)=10.103 | | E(DIHE)=4.235 E(IMPR)=5.089 E(VDW )=14.485 E(ELEC)=22.489 | | E(HARM)=0.000 E(CDIH)=1.494 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14061.461 E(kin)=1820.870 temperature=126.343 | | Etotal =-15882.331 grad(E)=17.843 E(BOND)=1011.178 E(ANGL)=661.615 | | E(DIHE)=2285.187 E(IMPR)=157.948 E(VDW )=1454.737 E(ELEC)=-21486.412 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=27.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.362 E(kin)=28.241 temperature=1.960 | | Etotal =101.103 grad(E)=0.354 E(BOND)=25.294 E(ANGL)=24.433 | | E(DIHE)=5.072 E(IMPR)=8.656 E(VDW )=68.361 E(ELEC)=128.076 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14139.910 E(kin)=1818.539 temperature=126.181 | | Etotal =-15958.450 grad(E)=17.467 E(BOND)=1026.224 E(ANGL)=644.875 | | E(DIHE)=2300.856 E(IMPR)=164.081 E(VDW )=1442.572 E(ELEC)=-21569.822 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=26.585 | | 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)=-14141.523 E(kin)=1800.675 temperature=124.942 | | Etotal =-15942.199 grad(E)=17.634 E(BOND)=1004.885 E(ANGL)=653.683 | | E(DIHE)=2292.924 E(IMPR)=151.138 E(VDW )=1504.701 E(ELEC)=-21580.196 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=25.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.042 E(kin)=10.057 temperature=0.698 | | Etotal =10.151 grad(E)=0.139 E(BOND)=17.289 E(ANGL)=12.344 | | E(DIHE)=4.690 E(IMPR)=6.423 E(VDW )=34.332 E(ELEC)=32.365 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14081.477 E(kin)=1815.822 temperature=125.993 | | Etotal =-15897.298 grad(E)=17.791 E(BOND)=1009.605 E(ANGL)=659.632 | | E(DIHE)=2287.121 E(IMPR)=156.245 E(VDW )=1467.228 E(ELEC)=-21509.858 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=27.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.161 E(kin)=26.456 temperature=1.836 | | Etotal =91.456 grad(E)=0.327 E(BOND)=23.706 E(ANGL)=22.307 | | E(DIHE)=6.001 E(IMPR)=8.672 E(VDW )=65.327 E(ELEC)=119.221 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=3.059 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.01269 -0.02210 0.00224 ang. mom. [amu A/ps] : -16440.79670 706.17927 -61846.36114 kin. ener. [Kcal/mol] : 0.18911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-14497.212 E(kin)=1437.108 temperature=99.715 | | Etotal =-15934.320 grad(E)=17.578 E(BOND)=1026.224 E(ANGL)=669.005 | | E(DIHE)=2300.856 E(IMPR)=164.081 E(VDW )=1442.572 E(ELEC)=-21569.822 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=26.585 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14864.262 E(kin)=1465.993 temperature=101.720 | | Etotal =-16330.255 grad(E)=16.013 E(BOND)=929.068 E(ANGL)=553.247 | | E(DIHE)=2278.201 E(IMPR)=148.116 E(VDW )=1534.859 E(ELEC)=-21803.867 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=25.193 | | 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)=-14716.261 E(kin)=1486.358 temperature=103.133 | | Etotal =-16202.619 grad(E)=16.432 E(BOND)=937.700 E(ANGL)=593.626 | | E(DIHE)=2291.543 E(IMPR)=147.705 E(VDW )=1454.065 E(ELEC)=-21658.037 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=26.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.161 E(kin)=22.818 temperature=1.583 | | Etotal =100.107 grad(E)=0.349 E(BOND)=34.948 E(ANGL)=25.381 | | E(DIHE)=6.364 E(IMPR)=7.377 E(VDW )=37.543 E(ELEC)=88.626 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14933.646 E(kin)=1446.105 temperature=100.340 | | Etotal =-16379.752 grad(E)=15.726 E(BOND)=938.903 E(ANGL)=556.989 | | E(DIHE)=2272.173 E(IMPR)=137.122 E(VDW )=1565.001 E(ELEC)=-21885.007 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=30.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14905.139 E(kin)=1449.021 temperature=100.542 | | Etotal =-16354.160 grad(E)=15.938 E(BOND)=924.638 E(ANGL)=563.727 | | E(DIHE)=2284.168 E(IMPR)=142.593 E(VDW )=1538.575 E(ELEC)=-21840.908 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=27.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.573 E(kin)=12.046 temperature=0.836 | | Etotal =16.857 grad(E)=0.117 E(BOND)=30.880 E(ANGL)=12.246 | | E(DIHE)=4.877 E(IMPR)=3.920 E(VDW )=10.174 E(ELEC)=33.207 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=1.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14810.700 E(kin)=1467.690 temperature=101.837 | | Etotal =-16278.389 grad(E)=16.185 E(BOND)=931.169 E(ANGL)=578.676 | | E(DIHE)=2287.856 E(IMPR)=145.149 E(VDW )=1496.320 E(ELEC)=-21749.472 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=26.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.725 E(kin)=26.104 temperature=1.811 | | Etotal =104.374 grad(E)=0.359 E(BOND)=33.617 E(ANGL)=24.911 | | E(DIHE)=6.763 E(IMPR)=6.436 E(VDW )=50.418 E(ELEC)=113.310 | | E(HARM)=0.000 E(CDIH)=1.136 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 653340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14916.397 E(kin)=1438.952 temperature=99.843 | | Etotal =-16355.348 grad(E)=15.906 E(BOND)=951.802 E(ANGL)=578.135 | | E(DIHE)=2275.819 E(IMPR)=140.001 E(VDW )=1535.678 E(ELEC)=-21869.587 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=27.629 | | 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)=-14935.709 E(kin)=1439.077 temperature=99.852 | | Etotal =-16374.786 grad(E)=15.861 E(BOND)=917.776 E(ANGL)=567.747 | | E(DIHE)=2272.986 E(IMPR)=142.467 E(VDW )=1547.561 E(ELEC)=-21857.358 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=28.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.901 E(kin)=11.608 temperature=0.805 | | Etotal =14.071 grad(E)=0.125 E(BOND)=26.578 E(ANGL)=12.855 | | E(DIHE)=1.851 E(IMPR)=4.156 E(VDW )=19.704 E(ELEC)=38.396 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14852.369 E(kin)=1458.152 temperature=101.176 | | Etotal =-16310.522 grad(E)=16.077 E(BOND)=926.705 E(ANGL)=575.033 | | E(DIHE)=2282.899 E(IMPR)=144.255 E(VDW )=1513.400 E(ELEC)=-21785.434 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=27.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.708 E(kin)=26.098 temperature=1.811 | | Etotal =96.920 grad(E)=0.338 E(BOND)=32.074 E(ANGL)=22.256 | | E(DIHE)=8.987 E(IMPR)=5.914 E(VDW )=49.067 E(ELEC)=107.876 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=2.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14919.769 E(kin)=1435.825 temperature=99.626 | | Etotal =-16355.594 grad(E)=16.064 E(BOND)=968.251 E(ANGL)=596.817 | | E(DIHE)=2272.388 E(IMPR)=141.667 E(VDW )=1527.808 E(ELEC)=-21900.455 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14915.068 E(kin)=1441.929 temperature=100.050 | | Etotal =-16356.997 grad(E)=15.893 E(BOND)=918.016 E(ANGL)=572.205 | | E(DIHE)=2278.384 E(IMPR)=142.804 E(VDW )=1517.312 E(ELEC)=-21819.798 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=28.378 | | 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)=5.063 E(kin)=10.641 temperature=0.738 | | Etotal =11.003 grad(E)=0.110 E(BOND)=27.977 E(ANGL)=13.596 | | E(DIHE)=3.703 E(IMPR)=5.611 E(VDW )=13.287 E(ELEC)=31.507 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=1.993 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14868.044 E(kin)=1454.096 temperature=100.894 | | Etotal =-16322.140 grad(E)=16.031 E(BOND)=924.533 E(ANGL)=574.326 | | E(DIHE)=2281.770 E(IMPR)=143.892 E(VDW )=1514.378 E(ELEC)=-21794.025 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=27.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.522 E(kin)=24.259 temperature=1.683 | | Etotal =86.490 grad(E)=0.309 E(BOND)=31.327 E(ANGL)=20.475 | | E(DIHE)=8.236 E(IMPR)=5.873 E(VDW )=43.043 E(ELEC)=95.904 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.303 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.02166 0.01147 -0.01387 ang. mom. [amu A/ps] : 30912.24650 68499.42288 81158.68902 kin. ener. [Kcal/mol] : 0.22910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-15300.578 E(kin)=1055.016 temperature=73.203 | | Etotal =-16355.594 grad(E)=16.064 E(BOND)=968.251 E(ANGL)=596.817 | | E(DIHE)=2272.388 E(IMPR)=141.667 E(VDW )=1527.808 E(ELEC)=-21900.455 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15668.073 E(kin)=1099.503 temperature=76.290 | | Etotal =-16767.576 grad(E)=14.124 E(BOND)=864.506 E(ANGL)=481.187 | | E(DIHE)=2267.137 E(IMPR)=131.993 E(VDW )=1545.593 E(ELEC)=-22087.260 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=26.058 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15519.941 E(kin)=1126.407 temperature=78.157 | | Etotal =-16646.347 grad(E)=14.485 E(BOND)=849.409 E(ANGL)=510.858 | | E(DIHE)=2272.341 E(IMPR)=133.592 E(VDW )=1499.662 E(ELEC)=-21943.673 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=26.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.236 E(kin)=23.255 temperature=1.614 | | Etotal =102.109 grad(E)=0.416 E(BOND)=31.518 E(ANGL)=26.747 | | E(DIHE)=3.316 E(IMPR)=4.906 E(VDW )=24.247 E(ELEC)=79.426 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15725.285 E(kin)=1078.647 temperature=74.843 | | Etotal =-16803.931 grad(E)=13.832 E(BOND)=848.187 E(ANGL)=471.092 | | E(DIHE)=2264.256 E(IMPR)=128.409 E(VDW )=1618.395 E(ELEC)=-22165.296 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=27.181 | | 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)=-15704.674 E(kin)=1087.078 temperature=75.428 | | Etotal =-16791.752 grad(E)=13.936 E(BOND)=833.414 E(ANGL)=493.461 | | E(DIHE)=2264.037 E(IMPR)=128.266 E(VDW )=1596.238 E(ELEC)=-22138.131 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=26.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.879 E(kin)=10.249 temperature=0.711 | | Etotal =15.434 grad(E)=0.169 E(BOND)=30.194 E(ANGL)=14.115 | | E(DIHE)=2.221 E(IMPR)=5.379 E(VDW )=19.653 E(ELEC)=46.819 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=2.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15612.308 E(kin)=1106.742 temperature=76.793 | | Etotal =-16719.050 grad(E)=14.210 E(BOND)=841.412 E(ANGL)=502.160 | | E(DIHE)=2268.189 E(IMPR)=130.929 E(VDW )=1547.950 E(ELEC)=-22040.902 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=26.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.087 E(kin)=26.639 temperature=1.848 | | Etotal =103.043 grad(E)=0.420 E(BOND)=31.883 E(ANGL)=23.086 | | E(DIHE)=5.020 E(IMPR)=5.796 E(VDW )=53.093 E(ELEC)=117.063 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15695.539 E(kin)=1082.091 temperature=75.082 | | Etotal =-16777.630 grad(E)=13.957 E(BOND)=837.816 E(ANGL)=476.113 | | E(DIHE)=2281.318 E(IMPR)=138.114 E(VDW )=1621.765 E(ELEC)=-22157.138 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=21.619 | | 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)=-15719.192 E(kin)=1077.503 temperature=74.764 | | Etotal =-16796.696 grad(E)=13.891 E(BOND)=831.997 E(ANGL)=484.424 | | E(DIHE)=2273.132 E(IMPR)=130.103 E(VDW )=1612.082 E(ELEC)=-22159.410 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=26.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.898 E(kin)=10.635 temperature=0.738 | | Etotal =15.245 grad(E)=0.129 E(BOND)=27.652 E(ANGL)=12.770 | | E(DIHE)=3.517 E(IMPR)=3.835 E(VDW )=10.070 E(ELEC)=32.835 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=2.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15647.936 E(kin)=1096.996 temperature=76.116 | | Etotal =-16744.932 grad(E)=14.104 E(BOND)=838.274 E(ANGL)=496.248 | | E(DIHE)=2269.837 E(IMPR)=130.654 E(VDW )=1569.327 E(ELEC)=-22080.404 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=26.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.271 E(kin)=26.472 temperature=1.837 | | Etotal =92.172 grad(E)=0.382 E(BOND)=30.858 E(ANGL)=21.899 | | E(DIHE)=5.133 E(IMPR)=5.239 E(VDW )=53.170 E(ELEC)=112.321 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=1.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15695.817 E(kin)=1066.033 temperature=73.968 | | Etotal =-16761.849 grad(E)=14.220 E(BOND)=874.559 E(ANGL)=518.867 | | E(DIHE)=2283.774 E(IMPR)=129.625 E(VDW )=1547.791 E(ELEC)=-22146.136 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=24.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15705.831 E(kin)=1080.871 temperature=74.997 | | Etotal =-16786.702 grad(E)=13.931 E(BOND)=834.556 E(ANGL)=496.246 | | E(DIHE)=2284.949 E(IMPR)=127.899 E(VDW )=1576.230 E(ELEC)=-22135.189 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=24.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.670 E(kin)=9.976 temperature=0.692 | | Etotal =11.648 grad(E)=0.171 E(BOND)=28.439 E(ANGL)=13.885 | | E(DIHE)=2.516 E(IMPR)=3.900 E(VDW )=22.279 E(ELEC)=35.203 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15662.410 E(kin)=1092.965 temperature=75.837 | | Etotal =-16755.374 grad(E)=14.061 E(BOND)=837.344 E(ANGL)=496.247 | | E(DIHE)=2273.615 E(IMPR)=129.965 E(VDW )=1571.053 E(ELEC)=-22094.101 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.303 E(kin)=24.478 temperature=1.698 | | Etotal =82.054 grad(E)=0.350 E(BOND)=30.315 E(ANGL)=20.196 | | E(DIHE)=8.010 E(IMPR)=5.081 E(VDW )=47.469 E(ELEC)=101.659 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=2.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : -0.00269 0.00412 -0.00372 ang. mom. [amu A/ps] : 6560.33620 23184.00014 -57619.24571 kin. ener. [Kcal/mol] : 0.01099 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-16035.774 E(kin)=726.075 temperature=50.380 | | Etotal =-16761.849 grad(E)=14.220 E(BOND)=874.559 E(ANGL)=518.867 | | E(DIHE)=2283.774 E(IMPR)=129.625 E(VDW )=1547.791 E(ELEC)=-22146.136 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=24.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16449.881 E(kin)=736.645 temperature=51.113 | | Etotal =-17186.526 grad(E)=11.327 E(BOND)=754.753 E(ANGL)=405.815 | | E(DIHE)=2273.766 E(IMPR)=116.238 E(VDW )=1636.250 E(ELEC)=-22398.832 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=21.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16305.245 E(kin)=770.778 temperature=53.481 | | Etotal =-17076.023 grad(E)=11.944 E(BOND)=758.984 E(ANGL)=433.842 | | E(DIHE)=2280.111 E(IMPR)=117.088 E(VDW )=1568.008 E(ELEC)=-22261.993 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=23.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.093 E(kin)=30.821 temperature=2.139 | | Etotal =101.283 grad(E)=0.581 E(BOND)=21.388 E(ANGL)=22.480 | | E(DIHE)=2.730 E(IMPR)=4.825 E(VDW )=27.786 E(ELEC)=84.957 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=1.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16499.541 E(kin)=720.936 temperature=50.023 | | Etotal =-17220.477 grad(E)=11.061 E(BOND)=759.614 E(ANGL)=395.484 | | E(DIHE)=2265.269 E(IMPR)=113.796 E(VDW )=1713.145 E(ELEC)=-22495.543 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=23.766 | | 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)=-16472.694 E(kin)=726.144 temperature=50.384 | | Etotal =-17198.838 grad(E)=11.347 E(BOND)=747.295 E(ANGL)=407.439 | | E(DIHE)=2269.698 E(IMPR)=113.735 E(VDW )=1683.117 E(ELEC)=-22448.896 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=24.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.875 E(kin)=9.746 temperature=0.676 | | Etotal =20.060 grad(E)=0.241 E(BOND)=17.628 E(ANGL)=8.371 | | E(DIHE)=1.930 E(IMPR)=3.717 E(VDW )=19.524 E(ELEC)=37.284 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16388.970 E(kin)=748.461 temperature=51.933 | | Etotal =-17137.431 grad(E)=11.646 E(BOND)=753.140 E(ANGL)=420.640 | | E(DIHE)=2274.904 E(IMPR)=115.411 E(VDW )=1625.562 E(ELEC)=-22355.444 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=24.217 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.890 E(kin)=31.946 temperature=2.217 | | Etotal =95.400 grad(E)=0.536 E(BOND)=20.451 E(ANGL)=21.494 | | E(DIHE)=5.718 E(IMPR)=4.621 E(VDW )=62.363 E(ELEC)=114.180 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=1.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16486.924 E(kin)=725.938 temperature=50.370 | | Etotal =-17212.862 grad(E)=11.197 E(BOND)=747.365 E(ANGL)=405.766 | | E(DIHE)=2267.067 E(IMPR)=108.506 E(VDW )=1631.899 E(ELEC)=-22400.608 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=24.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16491.755 E(kin)=719.327 temperature=49.911 | | Etotal =-17211.082 grad(E)=11.275 E(BOND)=744.020 E(ANGL)=411.384 | | E(DIHE)=2268.526 E(IMPR)=111.236 E(VDW )=1678.238 E(ELEC)=-22452.517 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.618 E(kin)=7.068 temperature=0.490 | | Etotal =8.156 grad(E)=0.155 E(BOND)=17.814 E(ANGL)=5.974 | | E(DIHE)=1.476 E(IMPR)=3.079 E(VDW )=24.684 E(ELEC)=33.303 | | E(HARM)=0.000 E(CDIH)=0.701 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)=-16423.232 E(kin)=738.750 temperature=51.259 | | Etotal =-17161.981 grad(E)=11.522 E(BOND)=750.100 E(ANGL)=417.555 | | E(DIHE)=2272.778 E(IMPR)=114.020 E(VDW )=1643.121 E(ELEC)=-22387.802 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=24.082 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.458 E(kin)=29.759 temperature=2.065 | | Etotal =85.411 grad(E)=0.480 E(BOND)=20.077 E(ANGL)=18.410 | | E(DIHE)=5.618 E(IMPR)=4.612 E(VDW )=58.416 E(ELEC)=105.618 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=1.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16464.802 E(kin)=702.022 temperature=48.711 | | Etotal =-17166.825 grad(E)=11.511 E(BOND)=767.217 E(ANGL)=419.578 | | E(DIHE)=2273.772 E(IMPR)=117.490 E(VDW )=1598.058 E(ELEC)=-22374.742 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=26.765 | | 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)=-16480.427 E(kin)=717.417 temperature=49.779 | | Etotal =-17197.843 grad(E)=11.319 E(BOND)=740.383 E(ANGL)=414.254 | | E(DIHE)=2269.412 E(IMPR)=112.632 E(VDW )=1599.835 E(ELEC)=-22362.923 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=24.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.929 E(kin)=6.077 temperature=0.422 | | Etotal =10.716 grad(E)=0.090 E(BOND)=14.539 E(ANGL)=8.267 | | E(DIHE)=3.360 E(IMPR)=2.965 E(VDW )=13.646 E(ELEC)=21.125 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=1.778 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16437.530 E(kin)=733.416 temperature=50.889 | | Etotal =-17170.947 grad(E)=11.471 E(BOND)=747.671 E(ANGL)=416.730 | | E(DIHE)=2271.937 E(IMPR)=113.673 E(VDW )=1632.299 E(ELEC)=-22381.582 | | E(HARM)=0.000 E(CDIH)=4.045 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.712 E(kin)=27.546 temperature=1.911 | | Etotal =75.770 grad(E)=0.427 E(BOND)=19.310 E(ANGL)=16.533 | | E(DIHE)=5.350 E(IMPR)=4.303 E(VDW )=54.380 E(ELEC)=92.703 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=1.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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 4835 SELRPN: 779 atoms have been selected out of 4835 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 4835 SELRPN: 779 atoms have been selected out of 4835 SELRPN: 779 atoms have been selected out of 4835 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 SELRPN: 4835 atoms have been selected out of 4835 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 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 SELRPN: 11 atoms have been selected out of 4835 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 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 SELRPN: 9 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 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 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 SELRPN: 6 atoms have been selected out of 4835 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 96 atoms have been selected out of 4835 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 SELRPN: 101 atoms have been selected out of 4835 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4835 atoms have been selected out of 4835 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= 14505 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 velocity [A/ps] : 0.00599 -0.01428 -0.00863 ang. mom. [amu A/ps] : -22049.20920 40513.59332 -18039.37077 kin. ener. [Kcal/mol] : 0.09079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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)=-16802.950 E(kin)=363.875 temperature=25.248 | | Etotal =-17166.825 grad(E)=11.511 E(BOND)=767.217 E(ANGL)=419.578 | | E(DIHE)=2273.772 E(IMPR)=117.490 E(VDW )=1598.058 E(ELEC)=-22374.742 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=26.765 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17211.318 E(kin)=375.142 temperature=26.030 | | Etotal =-17586.460 grad(E)=7.992 E(BOND)=661.536 E(ANGL)=328.345 | | E(DIHE)=2267.904 E(IMPR)=93.547 E(VDW )=1625.061 E(ELEC)=-22590.119 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=23.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17064.968 E(kin)=410.000 temperature=28.448 | | Etotal =-17474.968 grad(E)=8.713 E(BOND)=668.958 E(ANGL)=346.988 | | E(DIHE)=2267.057 E(IMPR)=98.992 E(VDW )=1587.924 E(ELEC)=-22471.959 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=23.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.665 E(kin)=28.262 temperature=1.961 | | Etotal =100.220 grad(E)=0.728 E(BOND)=19.515 E(ANGL)=19.821 | | E(DIHE)=2.416 E(IMPR)=4.606 E(VDW )=18.469 E(ELEC)=72.013 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=1.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17245.984 E(kin)=362.473 temperature=25.151 | | Etotal =-17608.457 grad(E)=7.671 E(BOND)=671.579 E(ANGL)=320.602 | | E(DIHE)=2263.059 E(IMPR)=94.705 E(VDW )=1732.876 E(ELEC)=-22719.756 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=24.315 | | 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)=-17237.035 E(kin)=364.116 temperature=25.265 | | Etotal =-17601.151 grad(E)=7.846 E(BOND)=654.856 E(ANGL)=326.191 | | E(DIHE)=2265.197 E(IMPR)=94.617 E(VDW )=1696.735 E(ELEC)=-22665.425 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=23.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.286 E(kin)=7.945 temperature=0.551 | | Etotal =9.705 grad(E)=0.269 E(BOND)=11.571 E(ANGL)=5.658 | | E(DIHE)=1.575 E(IMPR)=2.003 E(VDW )=34.062 E(ELEC)=41.974 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=1.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17151.002 E(kin)=387.058 temperature=26.856 | | Etotal =-17538.060 grad(E)=8.280 E(BOND)=661.907 E(ANGL)=336.590 | | E(DIHE)=2266.127 E(IMPR)=96.805 E(VDW )=1642.330 E(ELEC)=-22568.692 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.847 E(kin)=30.939 temperature=2.147 | | Etotal =95.130 grad(E)=0.699 E(BOND)=17.524 E(ANGL)=17.904 | | E(DIHE)=2.241 E(IMPR)=4.171 E(VDW )=60.915 E(ELEC)=113.275 | | E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=1.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17251.875 E(kin)=366.631 temperature=25.439 | | Etotal =-17618.506 grad(E)=7.611 E(BOND)=664.128 E(ANGL)=323.793 | | E(DIHE)=2265.687 E(IMPR)=95.844 E(VDW )=1695.627 E(ELEC)=-22688.684 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=21.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17248.729 E(kin)=361.156 temperature=25.059 | | Etotal =-17609.885 grad(E)=7.792 E(BOND)=657.131 E(ANGL)=323.497 | | E(DIHE)=2265.487 E(IMPR)=95.157 E(VDW )=1713.335 E(ELEC)=-22690.973 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=23.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.837 E(kin)=5.206 temperature=0.361 | | Etotal =5.489 grad(E)=0.175 E(BOND)=10.385 E(ANGL)=4.579 | | E(DIHE)=1.250 E(IMPR)=1.085 E(VDW )=9.402 E(ELEC)=12.549 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=1.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17183.578 E(kin)=378.424 temperature=26.257 | | Etotal =-17562.001 grad(E)=8.117 E(BOND)=660.315 E(ANGL)=332.225 | | E(DIHE)=2265.914 E(IMPR)=96.255 E(VDW )=1665.998 E(ELEC)=-22609.452 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=23.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.383 E(kin)=28.219 temperature=1.958 | | Etotal =84.792 grad(E)=0.624 E(BOND)=15.676 E(ANGL)=16.087 | | E(DIHE)=1.990 E(IMPR)=3.549 E(VDW )=60.196 E(ELEC)=109.222 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=1.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17229.483 E(kin)=348.231 temperature=24.162 | | Etotal =-17577.714 grad(E)=8.118 E(BOND)=674.472 E(ANGL)=346.540 | | E(DIHE)=2265.449 E(IMPR)=95.896 E(VDW )=1650.843 E(ELEC)=-22639.282 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=24.011 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17243.348 E(kin)=357.343 temperature=24.795 | | Etotal =-17600.691 grad(E)=7.818 E(BOND)=652.328 E(ANGL)=330.876 | | E(DIHE)=2267.364 E(IMPR)=94.006 E(VDW )=1665.933 E(ELEC)=-22637.219 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=22.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.118 E(kin)=3.904 temperature=0.271 | | Etotal =8.290 grad(E)=0.120 E(BOND)=10.640 E(ANGL)=6.332 | | E(DIHE)=1.468 E(IMPR)=1.910 E(VDW )=11.031 E(ELEC)=16.861 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=0.661 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17198.520 E(kin)=373.154 temperature=25.892 | | Etotal =-17571.674 grad(E)=8.042 E(BOND)=658.318 E(ANGL)=331.888 | | E(DIHE)=2266.276 E(IMPR)=95.693 E(VDW )=1665.982 E(ELEC)=-22616.394 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=23.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.083 E(kin)=26.160 temperature=1.815 | | Etotal =75.432 grad(E)=0.559 E(BOND)=14.986 E(ANGL)=14.299 | | E(DIHE)=1.976 E(IMPR)=3.363 E(VDW )=52.422 E(ELEC)=95.722 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=1.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.09784 -4.63989 15.25541 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= 14505 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17577.714 grad(E)=8.118 E(BOND)=674.472 E(ANGL)=346.540 | | E(DIHE)=2265.449 E(IMPR)=95.896 E(VDW )=1650.843 E(ELEC)=-22639.282 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=24.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17585.687 grad(E)=7.829 E(BOND)=670.486 E(ANGL)=342.836 | | E(DIHE)=2265.461 E(IMPR)=95.352 E(VDW )=1650.820 E(ELEC)=-22638.953 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=23.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17644.374 grad(E)=5.443 E(BOND)=639.675 E(ANGL)=315.942 | | E(DIHE)=2265.619 E(IMPR)=91.832 E(VDW )=1650.711 E(ELEC)=-22635.995 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=23.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17691.161 grad(E)=4.371 E(BOND)=605.410 E(ANGL)=296.922 | | E(DIHE)=2266.242 E(IMPR)=92.179 E(VDW )=1651.037 E(ELEC)=-22630.090 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=23.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.432 grad(E)=7.263 E(BOND)=583.066 E(ANGL)=289.718 | | E(DIHE)=2266.262 E(IMPR)=105.386 E(VDW )=1650.316 E(ELEC)=-22627.919 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=23.253 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17712.571 grad(E)=4.485 E(BOND)=588.970 E(ANGL)=291.739 | | E(DIHE)=2266.230 E(IMPR)=91.782 E(VDW )=1650.525 E(ELEC)=-22628.677 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=23.330 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17740.811 grad(E)=2.267 E(BOND)=575.571 E(ANGL)=284.472 | | E(DIHE)=2265.990 E(IMPR)=85.314 E(VDW )=1649.718 E(ELEC)=-22628.567 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=23.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17744.001 grad(E)=2.583 E(BOND)=573.984 E(ANGL)=282.947 | | E(DIHE)=2265.934 E(IMPR)=85.546 E(VDW )=1649.442 E(ELEC)=-22628.517 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=23.120 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.785 grad(E)=2.398 E(BOND)=569.941 E(ANGL)=280.185 | | E(DIHE)=2265.607 E(IMPR)=83.751 E(VDW )=1648.765 E(ELEC)=-22630.512 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=22.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17755.990 grad(E)=2.731 E(BOND)=569.633 E(ANGL)=279.975 | | E(DIHE)=2265.577 E(IMPR)=84.499 E(VDW )=1648.674 E(ELEC)=-22630.811 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=22.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.957 grad(E)=2.972 E(BOND)=566.008 E(ANGL)=276.752 | | E(DIHE)=2265.905 E(IMPR)=83.875 E(VDW )=1647.340 E(ELEC)=-22634.142 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=22.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17767.957 grad(E)=2.968 E(BOND)=566.010 E(ANGL)=276.754 | | E(DIHE)=2265.904 E(IMPR)=83.866 E(VDW )=1647.342 E(ELEC)=-22634.137 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=22.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.651 grad(E)=1.948 E(BOND)=564.004 E(ANGL)=273.172 | | E(DIHE)=2266.257 E(IMPR)=80.504 E(VDW )=1645.774 E(ELEC)=-22638.349 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17783.451 grad(E)=2.366 E(BOND)=564.366 E(ANGL)=272.735 | | E(DIHE)=2266.406 E(IMPR)=81.325 E(VDW )=1645.387 E(ELEC)=-22639.577 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.454 grad(E)=2.286 E(BOND)=563.826 E(ANGL)=269.528 | | E(DIHE)=2266.059 E(IMPR)=81.672 E(VDW )=1644.242 E(ELEC)=-22645.291 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=22.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.611 grad(E)=2.573 E(BOND)=564.086 E(ANGL)=269.294 | | E(DIHE)=2266.020 E(IMPR)=82.454 E(VDW )=1644.115 E(ELEC)=-22646.052 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=22.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.793 grad(E)=2.378 E(BOND)=566.010 E(ANGL)=266.968 | | E(DIHE)=2266.333 E(IMPR)=81.242 E(VDW )=1643.078 E(ELEC)=-22655.448 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=21.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17806.896 grad(E)=2.605 E(BOND)=566.461 E(ANGL)=266.894 | | E(DIHE)=2266.374 E(IMPR)=81.774 E(VDW )=1643.003 E(ELEC)=-22656.389 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=21.809 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.412 grad(E)=1.940 E(BOND)=568.926 E(ANGL)=265.910 | | E(DIHE)=2266.640 E(IMPR)=80.628 E(VDW )=1642.106 E(ELEC)=-22670.148 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=21.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17821.904 grad(E)=2.298 E(BOND)=570.252 E(ANGL)=266.260 | | E(DIHE)=2266.724 E(IMPR)=81.572 E(VDW )=1642.011 E(ELEC)=-22673.174 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=21.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17832.924 grad(E)=2.655 E(BOND)=572.105 E(ANGL)=265.533 | | E(DIHE)=2266.825 E(IMPR)=81.980 E(VDW )=1641.912 E(ELEC)=-22685.543 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=21.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17832.960 grad(E)=2.510 E(BOND)=571.818 E(ANGL)=265.489 | | E(DIHE)=2266.815 E(IMPR)=81.636 E(VDW )=1641.897 E(ELEC)=-22684.886 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=21.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17836.399 grad(E)=3.372 E(BOND)=576.185 E(ANGL)=265.444 | | E(DIHE)=2266.737 E(IMPR)=83.522 E(VDW )=1642.226 E(ELEC)=-22694.887 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=21.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17839.505 grad(E)=1.716 E(BOND)=573.448 E(ANGL)=264.984 | | E(DIHE)=2266.753 E(IMPR)=79.824 E(VDW )=1641.996 E(ELEC)=-22690.820 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=21.354 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17844.073 grad(E)=1.229 E(BOND)=572.565 E(ANGL)=263.774 | | E(DIHE)=2266.562 E(IMPR)=79.031 E(VDW )=1641.949 E(ELEC)=-22692.295 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=21.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17845.523 grad(E)=1.758 E(BOND)=572.559 E(ANGL)=263.063 | | E(DIHE)=2266.418 E(IMPR)=79.794 E(VDW )=1641.970 E(ELEC)=-22693.711 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=21.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17851.491 grad(E)=2.211 E(BOND)=571.134 E(ANGL)=261.656 | | E(DIHE)=2266.231 E(IMPR)=80.205 E(VDW )=1641.691 E(ELEC)=-22696.813 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=21.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17851.492 grad(E)=2.193 E(BOND)=571.136 E(ANGL)=261.661 | | E(DIHE)=2266.232 E(IMPR)=80.171 E(VDW )=1641.692 E(ELEC)=-22696.788 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=21.447 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17858.555 grad(E)=1.643 E(BOND)=569.340 E(ANGL)=261.049 | | E(DIHE)=2266.209 E(IMPR)=79.372 E(VDW )=1641.506 E(ELEC)=-22700.408 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=21.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17858.800 grad(E)=1.952 E(BOND)=569.234 E(ANGL)=261.119 | | E(DIHE)=2266.219 E(IMPR)=79.958 E(VDW )=1641.509 E(ELEC)=-22701.217 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=21.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17865.207 grad(E)=1.623 E(BOND)=567.277 E(ANGL)=261.505 | | E(DIHE)=2266.076 E(IMPR)=79.705 E(VDW )=1641.418 E(ELEC)=-22705.583 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=21.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17865.286 grad(E)=1.807 E(BOND)=567.223 E(ANGL)=261.657 | | E(DIHE)=2266.064 E(IMPR)=80.059 E(VDW )=1641.429 E(ELEC)=-22706.119 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=21.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17868.948 grad(E)=1.970 E(BOND)=565.896 E(ANGL)=262.202 | | E(DIHE)=2266.103 E(IMPR)=79.912 E(VDW )=1641.568 E(ELEC)=-22709.156 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=21.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17869.435 grad(E)=1.393 E(BOND)=565.936 E(ANGL)=261.894 | | E(DIHE)=2266.083 E(IMPR)=79.045 E(VDW )=1641.503 E(ELEC)=-22708.384 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=21.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17873.147 grad(E)=0.972 E(BOND)=564.570 E(ANGL)=261.343 | | E(DIHE)=2265.918 E(IMPR)=78.275 E(VDW )=1641.613 E(ELEC)=-22709.405 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=21.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.440 grad(E)=1.353 E(BOND)=563.956 E(ANGL)=261.275 | | E(DIHE)=2265.778 E(IMPR)=78.594 E(VDW )=1641.797 E(ELEC)=-22710.453 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=21.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-17880.712 grad(E)=1.093 E(BOND)=563.544 E(ANGL)=260.388 | | E(DIHE)=2266.024 E(IMPR)=77.979 E(VDW )=1642.453 E(ELEC)=-22715.612 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=21.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-17881.475 grad(E)=1.488 E(BOND)=564.154 E(ANGL)=260.529 | | E(DIHE)=2266.173 E(IMPR)=78.430 E(VDW )=1642.877 E(ELEC)=-22718.125 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=21.805 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-17882.438 grad(E)=3.528 E(BOND)=567.580 E(ANGL)=260.205 | | E(DIHE)=2266.321 E(IMPR)=83.929 E(VDW )=1644.953 E(ELEC)=-22729.788 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=21.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-17885.252 grad(E)=1.764 E(BOND)=565.396 E(ANGL)=259.999 | | E(DIHE)=2266.234 E(IMPR)=79.208 E(VDW )=1643.909 E(ELEC)=-22724.401 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=21.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17889.587 grad(E)=1.156 E(BOND)=567.540 E(ANGL)=259.588 | | E(DIHE)=2266.140 E(IMPR)=78.897 E(VDW )=1645.202 E(ELEC)=-22731.349 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17889.683 grad(E)=1.320 E(BOND)=568.093 E(ANGL)=259.625 | | E(DIHE)=2266.129 E(IMPR)=79.174 E(VDW )=1645.447 E(ELEC)=-22732.549 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=21.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.302 grad(E)=0.976 E(BOND)=568.370 E(ANGL)=258.594 | | E(DIHE)=2266.131 E(IMPR)=78.842 E(VDW )=1646.364 E(ELEC)=-22736.032 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=21.949 | | 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= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.252 grad(E)=1.411 E(BOND)=569.242 E(ANGL)=258.096 | | E(DIHE)=2266.164 E(IMPR)=79.496 E(VDW )=1647.205 E(ELEC)=-22738.936 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=21.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17897.004 grad(E)=2.106 E(BOND)=570.838 E(ANGL)=257.044 | | E(DIHE)=2266.093 E(IMPR)=80.066 E(VDW )=1649.157 E(ELEC)=-22744.792 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=22.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-17897.521 grad(E)=1.451 E(BOND)=570.103 E(ANGL)=257.172 | | E(DIHE)=2266.103 E(IMPR)=79.112 E(VDW )=1648.568 E(ELEC)=-22743.133 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=22.040 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17900.245 grad(E)=1.544 E(BOND)=571.702 E(ANGL)=256.909 | | E(DIHE)=2265.895 E(IMPR)=79.232 E(VDW )=1649.955 E(ELEC)=-22748.581 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=22.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17900.323 grad(E)=1.308 E(BOND)=571.385 E(ANGL)=256.883 | | E(DIHE)=2265.920 E(IMPR)=78.920 E(VDW )=1649.745 E(ELEC)=-22747.805 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=22.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17903.249 grad(E)=1.034 E(BOND)=571.826 E(ANGL)=256.815 | | E(DIHE)=2265.959 E(IMPR)=78.516 E(VDW )=1650.818 E(ELEC)=-22751.877 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=22.131 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17903.487 grad(E)=1.339 E(BOND)=572.199 E(ANGL)=256.929 | | E(DIHE)=2265.981 E(IMPR)=78.846 E(VDW )=1651.247 E(ELEC)=-22753.414 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=22.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17906.246 grad(E)=1.473 E(BOND)=571.921 E(ANGL)=257.187 | | E(DIHE)=2266.247 E(IMPR)=78.755 E(VDW )=1652.916 E(ELEC)=-22758.102 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=22.199 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17906.292 grad(E)=1.298 E(BOND)=571.885 E(ANGL)=257.112 | | E(DIHE)=2266.213 E(IMPR)=78.534 E(VDW )=1652.718 E(ELEC)=-22757.572 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=22.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17909.605 grad(E)=0.893 E(BOND)=570.024 E(ANGL)=256.722 | | E(DIHE)=2265.953 E(IMPR)=78.404 E(VDW )=1654.243 E(ELEC)=-22759.818 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=22.215 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17909.830 grad(E)=1.111 E(BOND)=569.670 E(ANGL)=256.764 | | E(DIHE)=2265.876 E(IMPR)=78.751 E(VDW )=1654.785 E(ELEC)=-22760.570 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=22.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17912.128 grad(E)=1.377 E(BOND)=567.491 E(ANGL)=256.392 | | E(DIHE)=2265.524 E(IMPR)=79.331 E(VDW )=1656.463 E(ELEC)=-22762.183 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=22.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17912.158 grad(E)=1.233 E(BOND)=567.650 E(ANGL)=256.389 | | E(DIHE)=2265.558 E(IMPR)=79.122 E(VDW )=1656.288 E(ELEC)=-22762.021 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=22.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17913.950 grad(E)=1.197 E(BOND)=566.667 E(ANGL)=256.660 | | E(DIHE)=2265.488 E(IMPR)=78.955 E(VDW )=1658.001 E(ELEC)=-22764.523 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=22.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17914.051 grad(E)=0.946 E(BOND)=566.756 E(ANGL)=256.551 | | E(DIHE)=2265.499 E(IMPR)=78.719 E(VDW )=1657.673 E(ELEC)=-22764.056 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=22.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17915.745 grad(E)=0.690 E(BOND)=566.812 E(ANGL)=256.766 | | E(DIHE)=2265.529 E(IMPR)=78.351 E(VDW )=1658.643 E(ELEC)=-22766.610 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17916.389 grad(E)=1.008 E(BOND)=567.256 E(ANGL)=257.249 | | E(DIHE)=2265.576 E(IMPR)=78.487 E(VDW )=1659.746 E(ELEC)=-22769.427 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=22.077 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17918.458 grad(E)=1.277 E(BOND)=568.190 E(ANGL)=257.713 | | E(DIHE)=2265.640 E(IMPR)=78.369 E(VDW )=1661.949 E(ELEC)=-22774.892 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=21.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17918.485 grad(E)=1.140 E(BOND)=568.044 E(ANGL)=257.631 | | E(DIHE)=2265.630 E(IMPR)=78.234 E(VDW )=1661.715 E(ELEC)=-22774.327 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=21.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17920.769 grad(E)=0.916 E(BOND)=568.554 E(ANGL)=257.349 | | E(DIHE)=2265.531 E(IMPR)=78.228 E(VDW )=1663.761 E(ELEC)=-22778.614 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=21.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17920.787 grad(E)=0.999 E(BOND)=568.651 E(ANGL)=257.354 | | E(DIHE)=2265.524 E(IMPR)=78.342 E(VDW )=1663.967 E(ELEC)=-22779.032 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=21.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17922.892 grad(E)=0.745 E(BOND)=568.861 E(ANGL)=256.599 | | E(DIHE)=2265.577 E(IMPR)=78.104 E(VDW )=1665.811 E(ELEC)=-22782.139 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=21.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17922.971 grad(E)=0.890 E(BOND)=569.030 E(ANGL)=256.498 | | E(DIHE)=2265.597 E(IMPR)=78.243 E(VDW )=1666.257 E(ELEC)=-22782.869 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=21.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17924.587 grad(E)=1.204 E(BOND)=570.082 E(ANGL)=256.117 | | E(DIHE)=2265.427 E(IMPR)=78.576 E(VDW )=1668.286 E(ELEC)=-22787.306 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=21.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17924.594 grad(E)=1.129 E(BOND)=569.992 E(ANGL)=256.125 | | E(DIHE)=2265.436 E(IMPR)=78.494 E(VDW )=1668.159 E(ELEC)=-22787.033 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=21.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17926.098 grad(E)=0.959 E(BOND)=571.394 E(ANGL)=256.064 | | E(DIHE)=2265.236 E(IMPR)=78.520 E(VDW )=1670.256 E(ELEC)=-22791.772 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=21.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17926.106 grad(E)=0.891 E(BOND)=571.277 E(ANGL)=256.055 | | E(DIHE)=2265.249 E(IMPR)=78.448 E(VDW )=1670.112 E(ELEC)=-22791.452 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=21.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17927.549 grad(E)=0.640 E(BOND)=571.757 E(ANGL)=256.027 | | E(DIHE)=2265.186 E(IMPR)=78.260 E(VDW )=1671.400 E(ELEC)=-22794.373 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=21.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17928.156 grad(E)=0.909 E(BOND)=572.696 E(ANGL)=256.224 | | E(DIHE)=2265.131 E(IMPR)=78.480 E(VDW )=1672.975 E(ELEC)=-22797.856 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=21.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17928.854 grad(E)=1.779 E(BOND)=572.633 E(ANGL)=256.063 | | E(DIHE)=2265.054 E(IMPR)=79.446 E(VDW )=1675.775 E(ELEC)=-22802.032 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17929.391 grad(E)=1.008 E(BOND)=572.531 E(ANGL)=256.029 | | E(DIHE)=2265.079 E(IMPR)=78.502 E(VDW )=1674.646 E(ELEC)=-22800.376 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=21.598 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17930.915 grad(E)=0.680 E(BOND)=571.961 E(ANGL)=255.817 | | E(DIHE)=2264.918 E(IMPR)=78.314 E(VDW )=1676.285 E(ELEC)=-22802.439 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=21.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17931.003 grad(E)=0.829 E(BOND)=571.881 E(ANGL)=255.821 | | E(DIHE)=2264.875 E(IMPR)=78.450 E(VDW )=1676.797 E(ELEC)=-22803.067 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=21.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17932.499 grad(E)=0.620 E(BOND)=571.143 E(ANGL)=255.526 | | E(DIHE)=2264.717 E(IMPR)=78.519 E(VDW )=1678.346 E(ELEC)=-22804.985 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=21.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17932.719 grad(E)=0.847 E(BOND)=570.917 E(ANGL)=255.467 | | E(DIHE)=2264.642 E(IMPR)=78.840 E(VDW )=1679.227 E(ELEC)=-22806.048 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=21.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17933.695 grad(E)=1.250 E(BOND)=570.606 E(ANGL)=255.746 | | E(DIHE)=2264.763 E(IMPR)=79.135 E(VDW )=1681.661 E(ELEC)=-22809.862 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=21.676 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17933.918 grad(E)=0.836 E(BOND)=570.597 E(ANGL)=255.593 | | E(DIHE)=2264.724 E(IMPR)=78.720 E(VDW )=1680.916 E(ELEC)=-22808.716 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=21.664 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.143 grad(E)=0.710 E(BOND)=570.516 E(ANGL)=255.779 | | E(DIHE)=2264.685 E(IMPR)=78.731 E(VDW )=1682.426 E(ELEC)=-22811.578 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=21.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17935.146 grad(E)=0.746 E(BOND)=570.527 E(ANGL)=255.798 | | E(DIHE)=2264.684 E(IMPR)=78.765 E(VDW )=1682.508 E(ELEC)=-22811.729 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=21.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.434 grad(E)=0.626 E(BOND)=570.378 E(ANGL)=255.551 | | E(DIHE)=2264.606 E(IMPR)=78.699 E(VDW )=1683.627 E(ELEC)=-22813.661 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=21.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17936.575 grad(E)=0.846 E(BOND)=570.444 E(ANGL)=255.520 | | E(DIHE)=2264.577 E(IMPR)=78.875 E(VDW )=1684.151 E(ELEC)=-22814.541 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=21.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17937.457 grad(E)=1.259 E(BOND)=570.551 E(ANGL)=255.325 | | E(DIHE)=2264.597 E(IMPR)=79.124 E(VDW )=1685.838 E(ELEC)=-22817.381 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=21.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17937.608 grad(E)=0.881 E(BOND)=570.457 E(ANGL)=255.336 | | E(DIHE)=2264.589 E(IMPR)=78.781 E(VDW )=1685.363 E(ELEC)=-22816.597 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=21.828 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17938.936 grad(E)=0.555 E(BOND)=570.566 E(ANGL)=255.290 | | E(DIHE)=2264.572 E(IMPR)=78.450 E(VDW )=1686.656 E(ELEC)=-22818.997 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=21.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17939.054 grad(E)=0.692 E(BOND)=570.734 E(ANGL)=255.346 | | E(DIHE)=2264.572 E(IMPR)=78.506 E(VDW )=1687.185 E(ELEC)=-22819.952 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=21.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17940.233 grad(E)=0.567 E(BOND)=571.265 E(ANGL)=255.518 | | E(DIHE)=2264.447 E(IMPR)=78.391 E(VDW )=1688.352 E(ELEC)=-22822.872 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=22.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17940.371 grad(E)=0.769 E(BOND)=571.647 E(ANGL)=255.687 | | E(DIHE)=2264.391 E(IMPR)=78.524 E(VDW )=1688.925 E(ELEC)=-22824.271 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=22.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17941.198 grad(E)=1.050 E(BOND)=572.848 E(ANGL)=255.393 | | E(DIHE)=2264.242 E(IMPR)=79.072 E(VDW )=1690.684 E(ELEC)=-22828.327 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=22.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17941.331 grad(E)=0.737 E(BOND)=572.451 E(ANGL)=255.431 | | E(DIHE)=2264.280 E(IMPR)=78.693 E(VDW )=1690.200 E(ELEC)=-22827.229 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=22.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17942.392 grad(E)=0.567 E(BOND)=572.843 E(ANGL)=254.699 | | E(DIHE)=2264.365 E(IMPR)=78.516 E(VDW )=1691.407 E(ELEC)=-22829.136 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=22.370 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17942.439 grad(E)=0.686 E(BOND)=573.008 E(ANGL)=254.550 | | E(DIHE)=2264.389 E(IMPR)=78.581 E(VDW )=1691.725 E(ELEC)=-22829.627 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=22.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17943.567 grad(E)=0.655 E(BOND)=572.889 E(ANGL)=253.991 | | E(DIHE)=2264.247 E(IMPR)=78.550 E(VDW )=1693.130 E(ELEC)=-22831.365 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=22.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17943.602 grad(E)=0.779 E(BOND)=572.915 E(ANGL)=253.907 | | E(DIHE)=2264.219 E(IMPR)=78.649 E(VDW )=1693.431 E(ELEC)=-22831.728 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=22.465 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17944.355 grad(E)=1.117 E(BOND)=572.999 E(ANGL)=253.908 | | E(DIHE)=2264.051 E(IMPR)=79.098 E(VDW )=1695.190 E(ELEC)=-22834.665 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=22.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17944.462 grad(E)=0.801 E(BOND)=572.924 E(ANGL)=253.874 | | E(DIHE)=2264.093 E(IMPR)=78.776 E(VDW )=1694.725 E(ELEC)=-22833.901 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=22.480 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17945.472 grad(E)=0.552 E(BOND)=573.123 E(ANGL)=254.134 | | E(DIHE)=2264.069 E(IMPR)=78.661 E(VDW )=1696.030 E(ELEC)=-22836.565 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=22.475 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17945.504 grad(E)=0.646 E(BOND)=573.209 E(ANGL)=254.218 | | E(DIHE)=2264.066 E(IMPR)=78.736 E(VDW )=1696.311 E(ELEC)=-22837.127 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=22.474 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17946.413 grad(E)=0.549 E(BOND)=573.043 E(ANGL)=254.232 | | E(DIHE)=2264.020 E(IMPR)=78.648 E(VDW )=1697.369 E(ELEC)=-22838.752 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17946.527 grad(E)=0.756 E(BOND)=573.065 E(ANGL)=254.304 | | E(DIHE)=2263.999 E(IMPR)=78.756 E(VDW )=1697.905 E(ELEC)=-22839.559 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=22.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17946.892 grad(E)=1.194 E(BOND)=572.749 E(ANGL)=254.328 | | E(DIHE)=2263.912 E(IMPR)=79.137 E(VDW )=1699.469 E(ELEC)=-22841.406 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=22.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17947.149 grad(E)=0.669 E(BOND)=572.812 E(ANGL)=254.277 | | E(DIHE)=2263.945 E(IMPR)=78.702 E(VDW )=1698.851 E(ELEC)=-22840.686 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=22.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.896 grad(E)=0.455 E(BOND)=572.201 E(ANGL)=253.999 | | E(DIHE)=2263.990 E(IMPR)=78.585 E(VDW )=1699.572 E(ELEC)=-22841.140 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=22.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-17948.149 grad(E)=0.621 E(BOND)=571.748 E(ANGL)=253.823 | | E(DIHE)=2264.041 E(IMPR)=78.673 E(VDW )=1700.314 E(ELEC)=-22841.595 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17949.006 grad(E)=0.699 E(BOND)=571.641 E(ANGL)=253.709 | | E(DIHE)=2264.138 E(IMPR)=78.630 E(VDW )=1701.618 E(ELEC)=-22843.517 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=22.220 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17949.006 grad(E)=0.705 E(BOND)=571.642 E(ANGL)=253.709 | | E(DIHE)=2264.139 E(IMPR)=78.634 E(VDW )=1701.630 E(ELEC)=-22843.535 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=22.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17949.827 grad(E)=0.699 E(BOND)=572.214 E(ANGL)=253.936 | | E(DIHE)=2264.028 E(IMPR)=78.877 E(VDW )=1702.920 E(ELEC)=-22846.532 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=22.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17949.829 grad(E)=0.670 E(BOND)=572.183 E(ANGL)=253.922 | | E(DIHE)=2264.032 E(IMPR)=78.846 E(VDW )=1702.866 E(ELEC)=-22846.409 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=22.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.713 grad(E)=0.519 E(BOND)=572.734 E(ANGL)=254.182 | | E(DIHE)=2264.007 E(IMPR)=78.684 E(VDW )=1703.952 E(ELEC)=-22848.997 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=22.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17950.746 grad(E)=0.621 E(BOND)=572.905 E(ANGL)=254.271 | | E(DIHE)=2264.004 E(IMPR)=78.739 E(VDW )=1704.209 E(ELEC)=-22849.600 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=22.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17951.604 grad(E)=0.662 E(BOND)=573.069 E(ANGL)=253.955 | | E(DIHE)=2263.918 E(IMPR)=78.705 E(VDW )=1705.446 E(ELEC)=-22851.455 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=22.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17951.612 grad(E)=0.729 E(BOND)=573.110 E(ANGL)=253.936 | | E(DIHE)=2263.909 E(IMPR)=78.743 E(VDW )=1705.581 E(ELEC)=-22851.654 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=22.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17952.160 grad(E)=0.860 E(BOND)=573.444 E(ANGL)=253.423 | | E(DIHE)=2263.749 E(IMPR)=79.023 E(VDW )=1707.011 E(ELEC)=-22853.601 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=22.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17952.246 grad(E)=0.597 E(BOND)=573.315 E(ANGL)=253.537 | | E(DIHE)=2263.791 E(IMPR)=78.786 E(VDW )=1706.623 E(ELEC)=-22853.079 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=22.135 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17952.913 grad(E)=0.420 E(BOND)=573.586 E(ANGL)=253.352 | | E(DIHE)=2263.755 E(IMPR)=78.714 E(VDW )=1707.312 E(ELEC)=-22854.417 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=22.135 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.266 grad(E)=0.552 E(BOND)=574.214 E(ANGL)=253.240 | | E(DIHE)=2263.712 E(IMPR)=78.775 E(VDW )=1708.312 E(ELEC)=-22856.316 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=22.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-17954.106 grad(E)=0.776 E(BOND)=574.637 E(ANGL)=253.333 | | E(DIHE)=2263.521 E(IMPR)=79.083 E(VDW )=1709.910 E(ELEC)=-22859.405 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=22.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17954.107 grad(E)=0.744 E(BOND)=574.610 E(ANGL)=253.323 | | E(DIHE)=2263.528 E(IMPR)=79.053 E(VDW )=1709.845 E(ELEC)=-22859.281 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=22.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.719 grad(E)=0.840 E(BOND)=574.789 E(ANGL)=253.510 | | E(DIHE)=2263.422 E(IMPR)=79.149 E(VDW )=1711.475 E(ELEC)=-22861.887 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=22.184 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17954.768 grad(E)=0.643 E(BOND)=574.716 E(ANGL)=253.448 | | E(DIHE)=2263.444 E(IMPR)=79.012 E(VDW )=1711.123 E(ELEC)=-22861.330 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=22.179 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17955.448 grad(E)=0.488 E(BOND)=574.187 E(ANGL)=253.214 | | E(DIHE)=2263.480 E(IMPR)=79.000 E(VDW )=1712.117 E(ELEC)=-22862.227 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=22.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17955.544 grad(E)=0.669 E(BOND)=573.971 E(ANGL)=253.131 | | E(DIHE)=2263.503 E(IMPR)=79.138 E(VDW )=1712.662 E(ELEC)=-22862.710 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.114 grad(E)=0.744 E(BOND)=573.533 E(ANGL)=252.807 | | E(DIHE)=2263.533 E(IMPR)=79.343 E(VDW )=1714.229 E(ELEC)=-22864.295 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=22.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17956.157 grad(E)=0.573 E(BOND)=573.590 E(ANGL)=252.855 | | E(DIHE)=2263.526 E(IMPR)=79.199 E(VDW )=1713.897 E(ELEC)=-22863.964 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=22.135 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.784 grad(E)=0.413 E(BOND)=573.564 E(ANGL)=252.705 | | E(DIHE)=2263.555 E(IMPR)=79.194 E(VDW )=1714.819 E(ELEC)=-22865.371 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=22.125 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17956.891 grad(E)=0.565 E(BOND)=573.629 E(ANGL)=252.659 | | E(DIHE)=2263.577 E(IMPR)=79.328 E(VDW )=1715.392 E(ELEC)=-22866.235 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=22.120 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17957.604 grad(E)=0.626 E(BOND)=573.803 E(ANGL)=252.861 | | E(DIHE)=2263.604 E(IMPR)=79.277 E(VDW )=1716.924 E(ELEC)=-22868.900 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=22.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17957.604 grad(E)=0.629 E(BOND)=573.805 E(ANGL)=252.862 | | E(DIHE)=2263.604 E(IMPR)=79.279 E(VDW )=1716.932 E(ELEC)=-22868.913 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=22.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17958.107 grad(E)=0.823 E(BOND)=573.763 E(ANGL)=253.087 | | E(DIHE)=2263.514 E(IMPR)=79.366 E(VDW )=1718.533 E(ELEC)=-22871.278 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=22.241 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17958.155 grad(E)=0.620 E(BOND)=573.744 E(ANGL)=253.019 | | E(DIHE)=2263.534 E(IMPR)=79.236 E(VDW )=1718.166 E(ELEC)=-22870.741 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=22.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.829 grad(E)=0.412 E(BOND)=573.537 E(ANGL)=252.931 | | E(DIHE)=2263.464 E(IMPR)=79.030 E(VDW )=1719.352 E(ELEC)=-22872.101 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=22.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17958.876 grad(E)=0.509 E(BOND)=573.521 E(ANGL)=252.937 | | E(DIHE)=2263.444 E(IMPR)=79.043 E(VDW )=1719.762 E(ELEC)=-22872.563 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=22.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17959.484 grad(E)=0.441 E(BOND)=573.681 E(ANGL)=252.610 | | E(DIHE)=2263.479 E(IMPR)=78.954 E(VDW )=1720.720 E(ELEC)=-22873.961 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=22.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.530 grad(E)=0.569 E(BOND)=573.790 E(ANGL)=252.525 | | E(DIHE)=2263.494 E(IMPR)=79.000 E(VDW )=1721.070 E(ELEC)=-22874.464 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=22.355 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17960.011 grad(E)=0.715 E(BOND)=574.581 E(ANGL)=252.396 | | E(DIHE)=2263.292 E(IMPR)=79.334 E(VDW )=1722.446 E(ELEC)=-22877.158 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17960.047 grad(E)=0.553 E(BOND)=574.388 E(ANGL)=252.405 | | E(DIHE)=2263.333 E(IMPR)=79.177 E(VDW )=1722.155 E(ELEC)=-22876.594 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=22.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.648 grad(E)=0.420 E(BOND)=574.926 E(ANGL)=252.547 | | E(DIHE)=2263.262 E(IMPR)=79.047 E(VDW )=1723.230 E(ELEC)=-22878.772 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=22.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17960.680 grad(E)=0.517 E(BOND)=575.122 E(ANGL)=252.614 | | E(DIHE)=2263.243 E(IMPR)=79.077 E(VDW )=1723.545 E(ELEC)=-22879.402 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=22.423 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17961.268 grad(E)=0.508 E(BOND)=575.272 E(ANGL)=252.647 | | E(DIHE)=2263.218 E(IMPR)=79.053 E(VDW )=1724.592 E(ELEC)=-22881.259 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=22.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17961.271 grad(E)=0.545 E(BOND)=575.296 E(ANGL)=252.656 | | E(DIHE)=2263.216 E(IMPR)=79.072 E(VDW )=1724.673 E(ELEC)=-22881.402 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=22.475 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17961.641 grad(E)=0.808 E(BOND)=575.050 E(ANGL)=252.391 | | E(DIHE)=2263.107 E(IMPR)=79.441 E(VDW )=1725.701 E(ELEC)=-22882.615 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=22.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17961.701 grad(E)=0.570 E(BOND)=575.088 E(ANGL)=252.445 | | E(DIHE)=2263.136 E(IMPR)=79.232 E(VDW )=1725.418 E(ELEC)=-22882.286 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.256 grad(E)=0.377 E(BOND)=574.809 E(ANGL)=252.229 | | E(DIHE)=2263.089 E(IMPR)=79.167 E(VDW )=1726.133 E(ELEC)=-22882.947 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=22.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17962.307 grad(E)=0.475 E(BOND)=574.746 E(ANGL)=252.173 | | E(DIHE)=2263.072 E(IMPR)=79.223 E(VDW )=1726.429 E(ELEC)=-22883.216 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=22.510 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17962.880 grad(E)=0.357 E(BOND)=574.740 E(ANGL)=252.255 | | E(DIHE)=2263.088 E(IMPR)=79.161 E(VDW )=1727.093 E(ELEC)=-22884.414 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=22.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.971 grad(E)=0.488 E(BOND)=574.831 E(ANGL)=252.361 | | E(DIHE)=2263.100 E(IMPR)=79.197 E(VDW )=1727.487 E(ELEC)=-22885.112 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=22.501 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-17963.033 grad(E)=1.177 E(BOND)=574.738 E(ANGL)=252.444 | | E(DIHE)=2263.169 E(IMPR)=79.813 E(VDW )=1728.543 E(ELEC)=-22886.907 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=22.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0002 ----------------------- | Etotal =-17963.319 grad(E)=0.572 E(BOND)=574.732 E(ANGL)=252.370 | | E(DIHE)=2263.135 E(IMPR)=79.299 E(VDW )=1728.037 E(ELEC)=-22886.055 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=22.495 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17963.762 grad(E)=0.358 E(BOND)=574.589 E(ANGL)=252.345 | | E(DIHE)=2263.198 E(IMPR)=79.205 E(VDW )=1728.600 E(ELEC)=-22886.899 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=22.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17963.797 grad(E)=0.436 E(BOND)=574.577 E(ANGL)=252.361 | | E(DIHE)=2263.223 E(IMPR)=79.226 E(VDW )=1728.814 E(ELEC)=-22887.213 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=22.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17964.207 grad(E)=0.360 E(BOND)=574.155 E(ANGL)=252.147 | | E(DIHE)=2263.284 E(IMPR)=79.142 E(VDW )=1729.294 E(ELEC)=-22887.399 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=22.470 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17964.308 grad(E)=0.545 E(BOND)=573.887 E(ANGL)=252.020 | | E(DIHE)=2263.334 E(IMPR)=79.176 E(VDW )=1729.679 E(ELEC)=-22887.545 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17964.706 grad(E)=0.601 E(BOND)=573.707 E(ANGL)=251.926 | | E(DIHE)=2263.251 E(IMPR)=79.313 E(VDW )=1730.541 E(ELEC)=-22888.494 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=22.385 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17964.726 grad(E)=0.485 E(BOND)=573.722 E(ANGL)=251.931 | | E(DIHE)=2263.265 E(IMPR)=79.230 E(VDW )=1730.385 E(ELEC)=-22888.324 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=22.397 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17965.189 grad(E)=0.349 E(BOND)=574.063 E(ANGL)=252.029 | | E(DIHE)=2263.217 E(IMPR)=79.166 E(VDW )=1730.922 E(ELEC)=-22889.595 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=22.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17965.269 grad(E)=0.476 E(BOND)=574.342 E(ANGL)=252.132 | | E(DIHE)=2263.190 E(IMPR)=79.209 E(VDW )=1731.261 E(ELEC)=-22890.384 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=22.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17965.621 grad(E)=0.748 E(BOND)=575.221 E(ANGL)=252.158 | | E(DIHE)=2263.116 E(IMPR)=79.390 E(VDW )=1732.133 E(ELEC)=-22892.545 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=22.244 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17965.663 grad(E)=0.554 E(BOND)=574.983 E(ANGL)=252.136 | | E(DIHE)=2263.133 E(IMPR)=79.262 E(VDW )=1731.918 E(ELEC)=-22892.018 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=22.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17966.099 grad(E)=0.416 E(BOND)=575.483 E(ANGL)=251.999 | | E(DIHE)=2263.053 E(IMPR)=79.324 E(VDW )=1732.577 E(ELEC)=-22893.411 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=22.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17966.104 grad(E)=0.460 E(BOND)=575.554 E(ANGL)=251.990 | | E(DIHE)=2263.044 E(IMPR)=79.359 E(VDW )=1732.657 E(ELEC)=-22893.580 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=22.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17966.508 grad(E)=0.348 E(BOND)=575.448 E(ANGL)=251.842 | | E(DIHE)=2263.078 E(IMPR)=79.218 E(VDW )=1733.122 E(ELEC)=-22894.084 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=22.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17966.552 grad(E)=0.460 E(BOND)=575.436 E(ANGL)=251.795 | | E(DIHE)=2263.096 E(IMPR)=79.228 E(VDW )=1733.339 E(ELEC)=-22894.315 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=22.220 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17966.849 grad(E)=0.715 E(BOND)=575.321 E(ANGL)=251.850 | | E(DIHE)=2263.029 E(IMPR)=79.232 E(VDW )=1733.979 E(ELEC)=-22895.173 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=22.236 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17966.883 grad(E)=0.532 E(BOND)=575.328 E(ANGL)=251.823 | | E(DIHE)=2263.045 E(IMPR)=79.164 E(VDW )=1733.822 E(ELEC)=-22894.964 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=22.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.276 grad(E)=0.370 E(BOND)=575.311 E(ANGL)=251.894 | | E(DIHE)=2262.918 E(IMPR)=79.158 E(VDW )=1734.309 E(ELEC)=-22895.793 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=22.245 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17967.291 grad(E)=0.441 E(BOND)=575.324 E(ANGL)=251.922 | | E(DIHE)=2262.889 E(IMPR)=79.200 E(VDW )=1734.424 E(ELEC)=-22895.985 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=22.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.673 grad(E)=0.320 E(BOND)=575.551 E(ANGL)=252.054 | | E(DIHE)=2262.811 E(IMPR)=79.188 E(VDW )=1734.822 E(ELEC)=-22897.034 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=22.274 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17967.755 grad(E)=0.440 E(BOND)=575.781 E(ANGL)=252.191 | | E(DIHE)=2262.756 E(IMPR)=79.255 E(VDW )=1735.117 E(ELEC)=-22897.796 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=22.293 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17968.024 grad(E)=0.689 E(BOND)=575.802 E(ANGL)=252.185 | | E(DIHE)=2262.746 E(IMPR)=79.292 E(VDW )=1735.620 E(ELEC)=-22898.672 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=22.356 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17968.081 grad(E)=0.469 E(BOND)=575.771 E(ANGL)=252.171 | | E(DIHE)=2262.748 E(IMPR)=79.189 E(VDW )=1735.469 E(ELEC)=-22898.414 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=22.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17968.479 grad(E)=0.346 E(BOND)=575.422 E(ANGL)=251.988 | | E(DIHE)=2262.677 E(IMPR)=79.122 E(VDW )=1735.720 E(ELEC)=-22898.467 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=22.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17968.499 grad(E)=0.420 E(BOND)=575.353 E(ANGL)=251.954 | | E(DIHE)=2262.658 E(IMPR)=79.145 E(VDW )=1735.792 E(ELEC)=-22898.481 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=22.404 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17968.844 grad(E)=0.464 E(BOND)=575.058 E(ANGL)=251.870 | | E(DIHE)=2262.552 E(IMPR)=79.058 E(VDW )=1736.015 E(ELEC)=-22898.536 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17968.845 grad(E)=0.485 E(BOND)=575.048 E(ANGL)=251.869 | | E(DIHE)=2262.547 E(IMPR)=79.063 E(VDW )=1736.025 E(ELEC)=-22898.538 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=22.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17969.184 grad(E)=0.450 E(BOND)=575.026 E(ANGL)=251.913 | | E(DIHE)=2262.479 E(IMPR)=78.949 E(VDW )=1736.218 E(ELEC)=-22898.934 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=22.484 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17969.184 grad(E)=0.441 E(BOND)=575.025 E(ANGL)=251.911 | | E(DIHE)=2262.480 E(IMPR)=78.947 E(VDW )=1736.214 E(ELEC)=-22898.926 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=22.483 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17969.550 grad(E)=0.307 E(BOND)=575.263 E(ANGL)=252.032 | | E(DIHE)=2262.469 E(IMPR)=78.859 E(VDW )=1736.286 E(ELEC)=-22899.623 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=22.484 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17969.597 grad(E)=0.397 E(BOND)=575.422 E(ANGL)=252.117 | | E(DIHE)=2262.466 E(IMPR)=78.884 E(VDW )=1736.325 E(ELEC)=-22899.973 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=22.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17969.981 grad(E)=0.401 E(BOND)=575.501 E(ANGL)=252.044 | | E(DIHE)=2262.468 E(IMPR)=78.910 E(VDW )=1736.356 E(ELEC)=-22900.401 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=22.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17969.988 grad(E)=0.459 E(BOND)=575.530 E(ANGL)=252.043 | | E(DIHE)=2262.469 E(IMPR)=78.936 E(VDW )=1736.362 E(ELEC)=-22900.467 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=22.470 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17970.165 grad(E)=0.715 E(BOND)=575.556 E(ANGL)=251.860 | | E(DIHE)=2262.410 E(IMPR)=79.235 E(VDW )=1736.345 E(ELEC)=-22900.689 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=22.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17970.241 grad(E)=0.439 E(BOND)=575.525 E(ANGL)=251.911 | | E(DIHE)=2262.430 E(IMPR)=79.031 E(VDW )=1736.349 E(ELEC)=-22900.612 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=22.475 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17970.575 grad(E)=0.323 E(BOND)=575.360 E(ANGL)=251.718 | | E(DIHE)=2262.414 E(IMPR)=79.070 E(VDW )=1736.308 E(ELEC)=-22900.552 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=22.487 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17970.632 grad(E)=0.447 E(BOND)=575.305 E(ANGL)=251.626 | | E(DIHE)=2262.406 E(IMPR)=79.159 E(VDW )=1736.286 E(ELEC)=-22900.514 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=22.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17970.816 grad(E)=0.672 E(BOND)=575.402 E(ANGL)=251.735 | | E(DIHE)=2262.388 E(IMPR)=79.179 E(VDW )=1736.150 E(ELEC)=-22900.804 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=22.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17970.887 grad(E)=0.417 E(BOND)=575.347 E(ANGL)=251.684 | | E(DIHE)=2262.393 E(IMPR)=79.075 E(VDW )=1736.195 E(ELEC)=-22900.705 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=22.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17971.208 grad(E)=0.278 E(BOND)=575.466 E(ANGL)=251.853 | | E(DIHE)=2262.330 E(IMPR)=79.014 E(VDW )=1736.087 E(ELEC)=-22901.103 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=22.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17971.277 grad(E)=0.367 E(BOND)=575.610 E(ANGL)=252.012 | | E(DIHE)=2262.287 E(IMPR)=79.027 E(VDW )=1736.012 E(ELEC)=-22901.389 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=22.496 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17971.607 grad(E)=0.374 E(BOND)=575.607 E(ANGL)=252.017 | | E(DIHE)=2262.305 E(IMPR)=79.029 E(VDW )=1735.827 E(ELEC)=-22901.497 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=22.475 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17971.611 grad(E)=0.418 E(BOND)=575.618 E(ANGL)=252.024 | | E(DIHE)=2262.308 E(IMPR)=79.047 E(VDW )=1735.804 E(ELEC)=-22901.510 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=22.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17971.820 grad(E)=0.597 E(BOND)=575.343 E(ANGL)=251.964 | | E(DIHE)=2262.290 E(IMPR)=79.075 E(VDW )=1735.504 E(ELEC)=-22901.056 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=22.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17971.855 grad(E)=0.421 E(BOND)=575.401 E(ANGL)=251.969 | | E(DIHE)=2262.295 E(IMPR)=79.007 E(VDW )=1735.585 E(ELEC)=-22901.181 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=22.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17972.153 grad(E)=0.306 E(BOND)=575.052 E(ANGL)=251.871 | | E(DIHE)=2262.215 E(IMPR)=79.000 E(VDW )=1735.335 E(ELEC)=-22900.710 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=22.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17972.169 grad(E)=0.374 E(BOND)=574.968 E(ANGL)=251.853 | | E(DIHE)=2262.193 E(IMPR)=79.036 E(VDW )=1735.264 E(ELEC)=-22900.572 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17972.492 grad(E)=0.287 E(BOND)=574.841 E(ANGL)=251.827 | | E(DIHE)=2262.225 E(IMPR)=78.996 E(VDW )=1735.053 E(ELEC)=-22900.544 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=22.428 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17972.527 grad(E)=0.378 E(BOND)=574.819 E(ANGL)=251.839 | | E(DIHE)=2262.241 E(IMPR)=79.022 E(VDW )=1734.959 E(ELEC)=-22900.530 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=22.421 | | 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= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-17972.765 grad(E)=0.584 E(BOND)=574.956 E(ANGL)=251.843 | | E(DIHE)=2262.325 E(IMPR)=79.096 E(VDW )=1734.688 E(ELEC)=-22900.732 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=22.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17972.796 grad(E)=0.428 E(BOND)=574.902 E(ANGL)=251.831 | | E(DIHE)=2262.303 E(IMPR)=79.022 E(VDW )=1734.754 E(ELEC)=-22900.682 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=22.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.106 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.216 E(NOE)= 2.340 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.273 E(NOE)= 3.715 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($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= 2.782 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.132 E(NOE)= 0.872 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.814 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.060 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.184 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.106 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.216 E(NOE)= 2.340 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.364 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.194 E(NOE)= 1.888 ========== spectrum 1 restraint 567 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.457 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.273 E(NOE)= 3.715 ========== spectrum 1 restraint 584 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.588 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.425 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.155 E(NOE)= 1.199 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.579 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.139 E(NOE)= 0.964 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 12 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 12 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.199192E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.600 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.600003 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 81 N | 81 CA ) 1.394 1.458 -0.064 1.035 250.000 ( 90 C | 91 N ) 1.278 1.329 -0.051 0.638 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189366E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 C ) 106.085 111.140 -5.055 1.946 250.000 ( 11 CE | 11 NZ | 11 HZ2 ) 115.089 109.469 5.620 0.481 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.651 120.002 -5.351 0.436 50.000 ( 34 HN | 34 N | 34 CA ) 113.690 119.237 -5.547 0.469 50.000 ( 34 CB | 34 CG | 34 HG ) 101.470 109.249 -7.779 0.922 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.296 108.128 5.168 0.407 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.737 120.002 -5.265 0.422 50.000 ( 46 N | 46 CA | 46 HA ) 102.692 108.051 -5.359 0.437 50.000 ( 46 HA | 46 CA | 46 C ) 103.491 108.991 -5.501 0.461 50.000 ( 46 CB | 46 CA | 46 C ) 116.354 110.109 6.244 2.969 250.000 ( 47 HN | 47 N | 47 CA ) 113.247 119.237 -5.990 0.546 50.000 ( 51 HN | 51 N | 51 CA ) 114.198 119.237 -5.039 0.387 50.000 ( 51 N | 51 CA | 51 CB ) 116.869 110.476 6.393 3.112 250.000 ( 50 C | 51 N | 51 CA ) 126.740 121.654 5.086 1.970 250.000 ( 52 CB | 52 CA | 52 C ) 114.152 109.075 5.077 1.963 250.000 ( 63 HN | 63 N | 63 CA ) 113.611 119.237 -5.626 0.482 50.000 ( 75 CD | 75 NE | 75 HE ) 112.208 118.099 -5.891 0.529 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 113.606 120.002 -6.395 0.623 50.000 ( 78 CA | 78 CB | 78 HB ) 99.296 108.278 -8.981 1.229 50.000 ( 78 HB | 78 CB | 78 CG1 ) 115.438 108.128 7.310 0.814 50.000 ( 81 HN | 81 N | 81 CA ) 111.687 119.237 -7.549 0.868 50.000 ( 80 C | 81 N | 81 HN ) 126.199 119.249 6.951 0.736 50.000 ( 91 CA | 91 CB | 91 HB ) 103.262 108.278 -5.016 0.383 50.000 ( 97 N | 97 CA | 97 C ) 103.902 111.140 -7.238 3.989 250.000 ( 99 N | 99 CA | 99 C ) 104.945 111.140 -6.195 2.923 250.000 ( 101 CE | 101 NZ | 101 HZ2 ) 115.058 109.469 5.589 0.476 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.151 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15142 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.688 180.000 -7.312 1.628 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.223 180.000 5.777 1.017 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.559 180.000 5.441 0.902 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.800 180.000 7.200 1.579 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.849 180.000 -5.151 0.808 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -173.737 180.000 -6.263 1.195 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 170.756 180.000 9.244 2.603 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -173.962 180.000 -6.038 1.111 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 169.075 180.000 10.925 3.636 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -171.070 180.000 -8.930 2.429 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.743 180.000 -7.257 1.604 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.862 180.000 -7.138 1.552 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.811 180.000 -6.189 1.167 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 173.185 180.000 6.815 1.415 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.485 180.000 -7.515 1.720 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 172.238 180.000 7.762 1.835 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.326 180.000 -5.674 0.981 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -172.001 180.000 -7.999 1.949 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 170.713 180.000 9.287 2.627 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 170.304 180.000 9.696 2.864 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -169.648 180.000 -10.352 3.264 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 170.727 180.000 9.273 2.619 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -171.021 180.000 -8.979 2.456 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.638 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.63778 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4835 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4835 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 161252 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3565.939 grad(E)=3.232 E(BOND)=51.835 E(ANGL)=210.016 | | E(DIHE)=452.461 E(IMPR)=79.022 E(VDW )=-387.420 E(ELEC)=-3996.925 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=22.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4835 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_6.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= 4835 current= 0 HEAP: maximum use= 2340509 current use= 822672 X-PLOR: total CPU time= 918.5100 s X-PLOR: entry time at 02:08:10 12-Jan-04 X-PLOR: exit time at 02:23:31 12-Jan-04